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 |
|---|---|---|---|---|---|
CHEMBL702::en3_A9:R;A13:S;A17:R;A22:S | CHEMBL702 | 3 | 4 | 51,170 | [
"\n RDKit 3D\n\n 63 66 0 0 0 0 0 0 0 0999 V2000\n 8.4403 1.7231 -2.0506 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.1772 0.3871 -0.9941 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.7898 0.5650 -0.6938 N 0 0 0 0 0 0 0 0 0 0 0 0\n 6.3369 1.3965 0.3237 C ... |
CHEMBL702::en2_A9:S;A13:S;A17:R;A22:S | CHEMBL702 | 2 | 6 | 51,174 | [
"\n RDKit 3D\n\n 63 66 0 0 0 0 0 0 0 0999 V2000\n -4.3733 1.4747 -4.8386 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.5308 1.8919 -3.3615 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.7209 1.4560 -2.3340 N 0 0 0 0 0 0 0 0 0 0 0 0\n -2.1996 1.5442 -2.3193 C ... |
CHEMBL606258::en1_A2:R;A4:S;A6:S;A7:S;A9:S;A11:S;A13:R;A16:R;A20:R;A22:S;A25:R;A30:R;A32:S;A34:R;A36:R;A41:S;A44:R;A46:S | CHEMBL606258 | 1 | 3 | 51,180 | [
"\n RDKit 3D\n\n109112 0 0 0 0 0 0 0 0999 V2000\n -2.9374 -7.2171 0.0762 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.4765 -6.0576 0.2063 O 0 0 0 0 0 0 0 0 0 0 0 0\n -2.4353 -5.1969 -1.0501 C 0 0 2 0 0 0 0 0 0 0 0 0\n -1.3166 -4.1114 -0.9731 C ... |
CHEMBL73461::en2_A12:R;A14:S | CHEMBL73461 | 2 | 2 | 51,183 | [
"\n RDKit 3D\n\n 59 63 0 0 0 0 0 0 0 0999 V2000\n 6.8396 1.4447 -1.7146 O 0 0 0 0 0 0 0 0 0 0 0 0\n 6.9487 0.5608 -0.6161 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.0986 0.3074 0.0197 N 0 0 0 0 0 0 0 0 0 0 0 0\n 7.8508 -0.6783 1.0534 C ... |
CHEMBL73151::en1_A8:S;A10:R;A21:S | CHEMBL73151 | 1 | 2 | 51,185 | [
"\n RDKit 3D\n\n 53 56 0 0 0 0 0 0 0 0999 V2000\n -4.5519 2.4783 -0.2510 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.7165 0.8287 0.2662 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.0715 0.0919 -0.6345 N 0 0 0 0 0 0 0 0 0 0 0 0\n -4.8322 -0.5387 -1.6567 C ... |
CHEMBL73151::en0_A8:R;A10:R;A21:S | CHEMBL73151 | 0 | 1 | 51,187 | [
"\n RDKit 3D\n\n 53 56 0 0 0 0 0 0 0 0999 V2000\n -6.2893 -1.5171 0.1979 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.4004 -0.6286 1.0154 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.0754 -0.1953 0.3950 N 0 0 0 0 0 0 0 0 0 0 0 0\n -3.9323 0.6600 -0.7432 C ... |
CHEMBL710::en3_A7:S;A10:S;A11:S;A14:S;A20:R;A22:R;A25:S | CHEMBL710 | 3 | 1 | 51,188 | [
"\n RDKit 3D\n\n 63 66 0 0 0 0 0 0 0 0999 V2000\n 5.5036 -1.7905 -0.3629 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.3761 -0.4803 -0.1019 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.6685 0.4436 -1.4356 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.4195 0.2501 0.9809 C ... |
CHEMBL73622::en3_A4:S;A5:S;A10:R | CHEMBL73622 | 3 | 1 | 51,189 | [
"\n RDKit 3D\n\n 24 25 0 0 0 0 0 0 0 0999 V2000\n -1.4455 -1.6272 -0.3060 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.0071 -0.5167 0.4969 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.1882 0.3115 1.1686 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.3988 -0.6814 1.7939 S ... |
CHEMBL73461::en0_A12:R;A14:R | CHEMBL73461 | 0 | 3 | 51,190 | [
"\n RDKit 3D\n\n 59 63 0 0 0 0 0 0 0 0999 V2000\n -6.1017 -1.4200 -2.7168 O 0 0 0 0 0 0 0 0 0 0 0 0\n -6.4720 -1.0056 -1.6762 C 0 0 0 0 0 0 0 0 0 0 0 0\n -7.7373 -0.8504 -1.2229 N 0 0 0 0 0 0 0 0 0 0 0 0\n -7.9256 0.1360 -0.2444 C ... |
CHEMBL73622::en0_A4:R;A5:R;A10:R | CHEMBL73622 | 0 | 1 | 51,193 | [
"\n RDKit 3D\n\n 24 25 0 0 0 0 0 0 0 0999 V2000\n -1.0540 -0.4883 1.4525 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.7885 -1.0931 0.1025 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.9581 -1.6774 -0.3969 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.8589 -1.9590 -0.0562 S ... |
CHEMBL73151::en2_A8:R;A10:S;A21:S | CHEMBL73151 | 2 | 2 | 51,194 | [
"\n RDKit 3D\n\n 53 56 0 0 0 0 0 0 0 0999 V2000\n 5.5022 1.6107 -2.3860 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.7845 1.8782 -1.0706 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.9998 1.0328 -0.5168 N 0 0 0 0 0 0 0 0 0 0 0 0\n 4.7290 0.0618 0.3740 C ... |
CHEMBL73622::en2_A4:R;A5:S;A10:R | CHEMBL73622 | 2 | 1 | 51,196 | [
"\n RDKit 3D\n\n 24 25 0 0 0 0 0 0 0 0999 V2000\n -1.3693 -0.5318 1.2782 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.8135 -1.1128 -0.0135 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.8539 -1.6934 -0.7560 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.8438 -1.9679 0.1273 S ... |
CHEMBL74355::en0_A7:R | CHEMBL74355 | 0 | 1 | 51,197 | [
"\n RDKit 3D\n\n 55 57 0 0 0 0 0 0 0 0999 V2000\n -6.4796 2.7236 -0.3058 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.4907 1.6274 0.3934 O 0 0 0 0 0 0 0 0 0 0 0 0\n -4.8925 0.8773 -0.3893 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.0965 0.6463 -1.7342 C ... |
CHEMBL74355::en1_A7:S | CHEMBL74355 | 1 | 2 | 51,198 | [
"\n RDKit 3D\n\n 55 57 0 0 0 0 0 0 0 0999 V2000\n -6.5779 1.8534 -1.2072 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.5850 0.5955 -0.9223 O 0 0 0 0 0 0 0 0 0 0 0 0\n -4.6578 0.8822 0.1005 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.5132 1.8960 0.9993 C ... |
CHEMBL74632::en0_A2:S;A6:R;A35:R | CHEMBL74632 | 0 | 2 | 51,200 | [
"\n RDKit 3D\n\n 56 59 0 0 0 0 0 0 0 0999 V2000\n -1.4083 2.2338 -2.4913 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.7374 0.7335 -2.0135 O 0 0 0 0 0 0 0 0 0 0 0 0\n -1.0049 0.3312 -0.9959 C 0 0 2 0 0 0 0 0 0 0 0 0\n -1.7796 -0.6527 -0.3380 N ... |
CHEMBL75094::en1_A23:S | CHEMBL75094 | 1 | 2 | 51,202 | [
"\n RDKit 3D\n\n 49 51 0 0 0 0 0 0 0 0999 V2000\n -5.5622 1.4036 0.0117 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.0456 0.9639 0.5903 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.3034 2.5089 0.8223 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.0718 0.2529 2.2016 S ... |
CHEMBL717::en2_A4:R;A10:S;A11:R;A13:S;A21:R;A23:R;A26:S | CHEMBL717 | 2 | 1 | 51,204 | [
"\n RDKit 3D\n\n 62 65 0 0 0 0 0 0 0 0999 V2000\n 3.5211 -0.4936 3.4487 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.8995 -0.2733 2.1371 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.9877 0.3536 1.7298 O 0 0 0 0 0 0 0 0 0 0 0 0\n 2.9328 -0.2230 1.3611 O ... |
CHEMBL710::en1_A7:S;A10:R;A11:S;A14:S;A20:R;A22:R;A25:S | CHEMBL710 | 1 | 1 | 51,205 | [
"\n RDKit 3D\n\n 63 66 0 0 0 0 0 0 0 0999 V2000\n -5.2741 0.9227 1.9307 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.3713 -0.0414 0.7228 C 0 0 0 0 0 0 0 0 0 0 0 0\n -6.4709 0.8180 -0.1042 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.5970 -1.3228 1.0036 C ... |
CHEMBL710::en2_A7:R;A10:S;A11:S;A14:S;A20:R;A22:R;A25:S | CHEMBL710 | 2 | 1 | 51,206 | [
"\n RDKit 3D\n\n 63 66 0 0 0 0 0 0 0 0999 V2000\n 2.9947 2.6685 0.2445 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.5969 1.0572 0.6166 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.5564 0.9617 2.1017 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.1503 1.0839 0.0934 C ... |
CHEMBL73622::en1_A4:S;A5:R;A10:R | CHEMBL73622 | 1 | 1 | 51,207 | [
"\n RDKit 3D\n\n 24 25 0 0 0 0 0 0 0 0999 V2000\n -1.3389 -1.5973 -0.7681 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.0494 -0.5704 0.2198 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.3420 0.2598 0.6278 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.0138 -0.9093 1.7533 S ... |
CHEMBL717::en3_A4:S;A10:S;A11:R;A13:S;A21:R;A23:R;A26:S | CHEMBL717 | 3 | 1 | 51,208 | [
"\n RDKit 3D\n\n 62 65 0 0 0 0 0 0 0 0999 V2000\n 5.9148 -0.3189 1.2824 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.0309 -0.6065 0.2374 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.3646 -0.6135 -0.9095 O 0 0 0 0 0 0 0 0 0 0 0 0\n 3.8961 -0.2263 0.6597 O ... |
CHEMBL73151::en4_A8:R;A10:R;A21:R | CHEMBL73151 | 4 | 1 | 51,209 | [
"\n RDKit 3D\n\n 53 56 0 0 0 0 0 0 0 0999 V2000\n 5.9824 1.8543 0.9504 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.2219 0.5834 1.7320 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.1970 0.3100 0.8592 N 0 0 0 0 0 0 0 0 0 0 0 0\n 4.6322 -0.7523 -0.1003 C ... |
CHEMBL73622::en4_A4:R;A5:R;A10:S | CHEMBL73622 | 4 | 1 | 51,210 | [
"\n RDKit 3D\n\n 24 25 0 0 0 0 0 0 0 0999 V2000\n -1.4909 -0.9091 1.2404 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.0684 -0.4122 0.0311 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.3032 0.3060 -0.6689 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.1181 -1.4523 -1.1039 S ... |
CHEMBL75094::en0_A23:R | CHEMBL75094 | 0 | 2 | 51,211 | [
"\n RDKit 3D\n\n 49 51 0 0 0 0 0 0 0 0999 V2000\n -5.5137 0.0490 1.1781 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.1923 -0.8672 0.7431 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.4858 -1.4412 1.8667 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.6838 -1.8651 -0.5585 S ... |
CHEMBL717::en4_A4:R;A10:R;A11:S;A13:S;A21:R;A23:R;A26:S | CHEMBL717 | 4 | 1 | 51,213 | [
"\n RDKit 3D\n\n 62 65 0 0 0 0 0 0 0 0999 V2000\n 4.8778 0.8462 -2.8642 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.6161 -0.0542 -1.4725 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.3216 -0.6843 -0.9566 O 0 0 0 0 0 0 0 0 0 0 0 0\n 3.5756 0.5880 -0.9929 O ... |
CHEMBL606258::en4_A2:S;A4:R;A6:R;A7:S;A9:S;A11:S;A13:R;A16:S;A20:S;A22:S;A25:R;A30:S;A32:S;A34:R;A36:R;A41:R;A44:S;A46:R | CHEMBL606258 | 4 | 2 | 51,214 | [
"\n RDKit 3D\n\n109112 0 0 0 0 0 0 0 0999 V2000\n -0.4391 6.3599 -0.2179 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.6983 5.1188 0.7618 O 0 0 0 0 0 0 0 0 0 0 0 0\n -1.4347 4.3040 0.1626 C 0 0 1 0 0 0 0 0 0 0 0 0\n -0.5440 3.4532 -0.8682 C ... |
CHEMBL606258::en2_A2:S;A4:S;A6:R;A7:S;A9:S;A11:S;A13:R;A16:R;A20:S;A22:S;A25:R;A30:S;A32:S;A34:S;A36:S;A41:S;A44:R;A46:R | CHEMBL606258 | 2 | 2 | 51,216 | [
"\n RDKit 3D\n\n109112 0 0 0 0 0 0 0 0999 V2000\n -2.3864 -3.7925 -4.5436 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.1603 -4.8337 -3.3218 O 0 0 0 0 0 0 0 0 0 0 0 0\n -1.2655 -4.1264 -2.3217 C 0 0 1 0 0 0 0 0 0 0 0 0\n -1.7812 -3.0478 -1.4685 C ... |
CHEMBL752::en1_A10:S;A12:R;A19:R;A21:S | CHEMBL752 | 1 | 2 | 51,218 | [
"\n RDKit 3D\n\n 37 39 0 0 0 0 0 0 0 0999 V2000\n 5.3030 0.1652 1.3083 N 0 0 0 0 0 0 0 0 0 0 0 0\n 4.1441 0.3203 1.0569 C 0 0 0 0 0 3 0 0 0 0 0 0\n 3.6617 1.6712 1.5371 N 0 0 0 0 0 0 0 0 0 0 0 0\n 2.5362 2.0097 1.1568 C ... |
CHEMBL73461::en1_A12:S;A14:R | CHEMBL73461 | 1 | 3 | 51,220 | [
"\n RDKit 3D\n\n 59 63 0 0 0 0 0 0 0 0999 V2000\n 5.9618 -0.8771 2.5306 O 0 0 0 0 0 0 0 0 0 0 0 0\n 6.4984 -0.9609 1.5178 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.7700 -1.1461 1.0885 N 0 0 0 0 0 0 0 0 0 0 0 0\n 7.9990 -1.0735 -0.3471 C ... |
CHEMBL75435::en0_A1:S | CHEMBL75435 | 0 | 2 | 51,223 | [
"\n RDKit 3D\n\n 33 34 0 0 0 0 0 0 0 0999 V2000\n -4.4473 -1.0863 -0.6227 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.5105 -0.6754 0.6006 C 0 0 2 0 0 0 0 0 0 0 0 0\n -4.2442 0.6368 1.3518 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.0306 0.8383 2.5140 O ... |
CHEMBL7549::en0_A7:R | CHEMBL7549 | 0 | 1 | 51,225 | [
"\n RDKit 3D\n\n 37 38 0 0 0 0 0 0 0 0999 V2000\n 4.3275 1.5831 -0.1390 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.3847 0.2943 0.2235 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.1271 0.7727 -0.6011 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.1686 -0.2565 -0.5107 N ... |
CHEMBL75133::en1_A4:R;A6:S | CHEMBL75133 | 1 | 1 | 51,226 | [
"\n RDKit 3D\n\n 58 60 0 0 0 0 0 0 0 0999 V2000\n 5.3578 -1.9157 0.2625 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.5256 -0.6431 0.1110 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.3681 0.3675 0.3457 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.2775 -0.1355 0.7889 C ... |
CHEMBL75133::en2_A4:S;A6:R | CHEMBL75133 | 2 | 1 | 51,227 | [
"\n RDKit 3D\n\n 58 60 0 0 0 0 0 0 0 0999 V2000\n 6.2056 -0.8988 -0.6898 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.7350 -0.0966 0.3756 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.3516 0.0485 0.6724 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.5864 -0.9371 0.2486 C ... |
CHEMBL752::en0_A10:R;A12:R;A19:R;A21:S | CHEMBL752 | 0 | 2 | 51,228 | [
"\n RDKit 3D\n\n 37 39 0 0 0 0 0 0 0 0999 V2000\n -4.6111 -1.7327 -1.8941 N 0 0 0 0 0 0 0 0 0 0 0 0\n -3.3583 -1.5934 -1.2207 C 0 0 0 0 0 3 0 0 0 0 0 0\n -2.4367 -2.3418 -0.9719 N 0 0 0 0 0 0 0 0 0 0 0 0\n -1.2092 -2.0684 -0.4027 C ... |
CHEMBL73461::en3_A12:S;A14:S | CHEMBL73461 | 3 | 4 | 51,230 | [
"\n RDKit 3D\n\n 59 63 0 0 0 0 0 0 0 0999 V2000\n 7.0528 -0.2581 1.6933 O 0 0 0 0 0 0 0 0 0 0 0 0\n 6.7331 -0.6538 0.6755 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.3620 -0.0132 -0.4913 N 0 0 0 0 0 0 0 0 0 0 0 0\n 6.8099 -0.6108 -1.6645 C ... |
CHEMBL7549::en1_A7:S | CHEMBL7549 | 1 | 1 | 51,234 | [
"\n RDKit 3D\n\n 37 38 0 0 0 0 0 0 0 0999 V2000\n -4.4020 2.2484 -0.2843 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.6454 1.0416 0.7435 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.1948 0.9537 0.3190 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.4756 0.0516 1.2952 N ... |
CHEMBL75133::en3_A4:R;A6:R | CHEMBL75133 | 3 | 2 | 51,235 | [
"\n RDKit 3D\n\n 58 60 0 0 0 0 0 0 0 0999 V2000\n 3.7387 -1.9323 -0.2181 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.5924 -0.8840 0.1898 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.0556 0.6043 -0.2027 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.9612 0.7465 -0.8194 C ... |
CHEMBL710::en0_A7:R;A10:R;A11:S;A14:S;A20:R;A22:R;A25:S | CHEMBL710 | 0 | 1 | 51,237 | [
"\n RDKit 3D\n\n 63 66 0 0 0 0 0 0 0 0999 V2000\n 4.9948 1.0380 0.7104 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.9975 -0.0996 1.3504 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.6694 -1.0680 2.0791 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.1897 0.8419 2.2947 C ... |
CHEMBL75435::en1_A1:R | CHEMBL75435 | 1 | 2 | 51,238 | [
"\n RDKit 3D\n\n 33 34 0 0 0 0 0 0 0 0999 V2000\n -4.2556 -0.4372 1.7325 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.5177 -0.8728 0.4722 C 0 0 1 0 0 0 0 0 0 0 0 0\n -4.2077 0.0792 -0.6114 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.5836 1.1400 -0.5299 O ... |
CHEMBL75133::en4_A4:S;A6:S | CHEMBL75133 | 4 | 2 | 51,240 | [
"\n RDKit 3D\n\n 58 60 0 0 0 0 0 0 0 0999 V2000\n 4.4810 0.3426 -0.5075 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.6042 -1.3154 -0.7260 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.4475 -1.9058 -0.4945 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.5899 -1.7823 0.4415 C ... |
CHEMBL74632::en2_A2:S;A6:S;A35:R | CHEMBL74632 | 2 | 3 | 51,242 | [
"\n RDKit 3D\n\n 56 59 0 0 0 0 0 0 0 0999 V2000\n -0.5891 0.4807 -3.6600 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.0050 -0.7197 -2.6838 O 0 0 0 0 0 0 0 0 0 0 0 0\n -0.4054 -0.4044 -1.3834 C 0 0 2 0 0 0 0 0 0 0 0 0\n -1.7006 -0.8576 -1.2700 N ... |
CHEMBL74632::en1_A2:R;A6:R;A35:R | CHEMBL74632 | 1 | 4 | 51,245 | [
"\n RDKit 3D\n\n 56 59 0 0 0 0 0 0 0 0999 V2000\n -1.8658 0.0608 2.8630 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.9890 0.9572 2.5275 O 0 0 0 0 0 0 0 0 0 0 0 0\n -0.6543 1.1737 1.1788 C 0 0 1 0 0 0 0 0 0 0 0 0\n -1.6905 0.9762 0.2877 N ... |
CHEMBL752::en2_A10:R;A12:S;A19:R;A21:S | CHEMBL752 | 2 | 3 | 51,249 | [
"\n RDKit 3D\n\n 37 39 0 0 0 0 0 0 0 0999 V2000\n 5.3854 1.4229 0.2500 N 0 0 0 0 0 0 0 0 0 0 0 0\n 4.2993 0.9902 -0.2565 C 0 0 0 0 0 3 0 0 0 0 0 0\n 4.2429 1.3881 -1.5817 N 0 0 0 0 0 0 0 0 0 0 0 0\n 3.1697 1.1463 -2.1927 C ... |
CHEMBL74632::en3_A2:R;A6:S;A35:R | CHEMBL74632 | 3 | 4 | 51,252 | [
"\n RDKit 3D\n\n 56 59 0 0 0 0 0 0 0 0999 V2000\n -3.2805 -2.8284 -0.5369 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.0511 -2.6737 -1.1991 O 0 0 0 0 0 0 0 0 0 0 0 0\n -1.2339 -1.4614 -0.6316 C 0 0 1 0 0 0 0 0 0 0 0 0\n -1.8206 -0.2489 -0.4442 N ... |
CHEMBL75133::en0_A4:S;A6:S | CHEMBL75133 | 0 | 2 | 51,256 | [
"\n RDKit 3D\n\n 58 60 0 0 0 0 0 0 0 0999 V2000\n 3.0349 0.1740 1.4735 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.1560 0.6287 0.2354 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.8015 0.0602 -0.9244 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.7181 -1.3029 -0.9461 C ... |
CHEMBL76098::en0_A2:S | CHEMBL76098 | 0 | 6 | 51,258 | [
"\n RDKit 3D\n\n 48 48 0 0 0 0 0 0 0 0999 V2000\n -1.9516 3.2444 -3.7384 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.2166 2.1448 -2.9314 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.6473 1.3153 -2.0425 C 0 0 2 0 0 0 0 0 0 0 0 0\n -4.0903 1.0783 -2.2086 C ... |
CHEMBL752::en3_A10:S;A12:S;A19:R;A21:S | CHEMBL752 | 3 | 2 | 51,264 | [
"\n RDKit 3D\n\n 37 39 0 0 0 0 0 0 0 0999 V2000\n -6.3014 -0.9244 0.5675 N 0 0 0 0 0 0 0 0 0 0 0 0\n -5.1041 -0.4078 0.4425 C 0 0 0 0 0 3 0 0 0 0 0 0\n -5.1913 1.0172 -0.1253 N 0 0 0 0 0 0 0 0 0 0 0 0\n -4.0248 1.6962 -0.3596 C ... |
CHEMBL752::en4_A10:R;A12:R;A19:S;A21:S | CHEMBL752 | 4 | 2 | 51,266 | [
"\n RDKit 3D\n\n 37 39 0 0 0 0 0 0 0 0999 V2000\n -5.3680 -1.2829 -0.1961 N 0 0 0 0 0 0 0 0 0 0 0 0\n -3.9514 -1.2912 -0.1525 C 0 0 0 0 0 3 0 0 0 0 0 0\n -3.1280 -2.1377 -0.3067 N 0 0 0 0 0 0 0 0 0 0 0 0\n -1.7378 -1.9871 -0.3930 C ... |
CHEMBL729::en3_A13:S;A21:S;A24:S;A35:S | CHEMBL729 | 3 | 12 | 51,268 | [
"\n RDKit 3D\n\n 94 97 0 0 0 0 0 0 0 0999 V2000\n 8.1195 0.6957 -1.7708 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.9958 1.6458 -0.7238 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.1060 2.5524 -0.1991 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.9952 3.5687 0.6712 C ... |
CHEMBL771::en1_A1:S | CHEMBL771 | 1 | 1 | 51,280 | [
"\n RDKit 3D\n\n 13 13 0 0 0 0 0 0 0 0999 V2000\n -1.8539 -0.5800 0.2876 N 0 0 0 0 0 0 0 0 0 0 0 0\n -0.5345 -0.5517 -0.3138 C 0 0 1 0 0 0 0 0 0 0 0 0\n -0.0761 1.1385 -0.5336 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.4055 1.1602 -0.2840 O ... |
CHEMBL719::en0_A18:S;A21:S;A23:S;A25:R;A26:R;A28:S;A31:S;A33:S | CHEMBL719 | 0 | 8 | 51,281 | [
"\n RDKit 3D\n\n 79 80 0 0 0 0 0 0 0 0999 V2000\n 0.6215 0.9813 2.2758 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.9596 1.4027 1.0454 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.1870 1.6722 0.4440 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.5546 1.1281 0.9367 C ... |
CHEMBL771::en0_A1:R | CHEMBL771 | 0 | 1 | 51,289 | [
"\n RDKit 3D\n\n 13 13 0 0 0 0 0 0 0 0999 V2000\n -1.8480 0.4185 0.2932 N 0 0 0 0 0 0 0 0 0 0 0 0\n -0.5981 -0.0144 -0.4251 C 0 0 2 0 0 0 0 0 0 0 0 0\n 0.1637 -1.1382 -0.2185 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.3608 -0.8922 0.6238 O ... |
CHEMBL74632::en4_A2:S;A6:R;A35:S | CHEMBL74632 | 4 | 5 | 51,290 | [
"\n RDKit 3D\n\n 56 59 0 0 0 0 0 0 0 0999 V2000\n -0.5753 2.6741 3.4150 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.2641 1.5604 2.7753 O 0 0 0 0 0 0 0 0 0 0 0 0\n -0.5449 0.9297 1.9030 C 0 0 2 0 0 0 0 0 0 0 0 0\n -1.3309 -0.1742 1.5322 N ... |
CHEMBL717::en0_A4:R;A10:R;A11:R;A13:S;A21:R;A23:R;A26:S | CHEMBL717 | 0 | 1 | 51,295 | [
"\n RDKit 3D\n\n 62 65 0 0 0 0 0 0 0 0999 V2000\n 4.9008 -3.1352 -0.5883 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.3209 -2.2780 0.3538 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.6280 -1.7993 1.4900 O 0 0 0 0 0 0 0 0 0 0 0 0\n 3.4758 -1.4756 -0.3486 O ... |
CHEMBL76098::en1_A2:R | CHEMBL76098 | 1 | 4 | 51,296 | [
"\n RDKit 3D\n\n 48 48 0 0 0 0 0 0 0 0999 V2000\n -5.7353 1.8482 1.7307 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.9487 0.7191 1.5617 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.0683 -0.1767 1.1694 C 0 0 1 0 0 0 0 0 0 0 0 0\n -4.7714 -1.1957 0.2721 C ... |
CHEMBL757::en4_A1:S;A4:R;A5:R;A14:R;A15:S;A18:S | CHEMBL757 | 4 | 1 | 51,300 | [
"\n RDKit 3D\n\n 46 49 0 0 0 0 0 0 0 0999 V2000\n -2.3870 1.6321 -0.9343 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.2823 0.3894 0.2979 C 0 0 2 0 0 0 0 0 0 0 0 0\n -1.7159 1.1656 1.6125 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.1172 0.8619 1.7735 C ... |
CHEMBL717::en1_A4:S;A10:R;A11:R;A13:S;A21:R;A23:R;A26:S | CHEMBL717 | 1 | 1 | 51,301 | [
"\n RDKit 3D\n\n 62 65 0 0 0 0 0 0 0 0999 V2000\n -5.5668 0.5944 1.7462 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.5870 0.7771 0.6964 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.7330 1.9383 -0.0322 O 0 0 0 0 0 0 0 0 0 0 0 0\n -3.4708 0.0843 0.5649 O ... |
CHEMBL757::en0_A1:S;A4:R;A5:S;A14:R;A15:S;A18:S | CHEMBL757 | 0 | 1 | 51,302 | [
"\n RDKit 3D\n\n 46 49 0 0 0 0 0 0 0 0999 V2000\n -2.6119 -0.0756 -1.6249 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.2182 0.4911 -0.2302 C 0 0 2 0 0 0 0 0 0 0 0 0\n -1.6463 2.1089 -0.5259 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.0440 2.1656 -0.2762 C ... |
CHEMBL77305::en1_A2:S | CHEMBL77305 | 1 | 1 | 51,303 | [
"\n RDKit 3D\n\n 44 48 0 0 0 0 0 0 0 0999 V2000\n 5.0313 1.1615 -1.9663 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.7077 0.7570 -1.3176 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.6847 0.4784 0.0898 C 0 0 1 0 0 0 0 0 0 0 0 0\n 4.4738 -0.7849 0.2551 O ... |
CHEMBL77::en1_A1:S;A4:R;A5:S;A10:S;A12:S;A16:S;A17:S | CHEMBL77 | 1 | 1 | 51,304 | [
"\n RDKit 3D\n\n 42 45 0 0 0 0 0 0 0 0999 V2000\n -0.5509 3.1306 -0.0868 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.0421 1.7713 -0.8899 C 0 0 1 0 0 0 0 0 0 0 0 0\n 1.5003 1.8505 -0.9317 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.0754 1.4173 0.4434 C ... |
CHEMBL777::en2_A3:S;A9:S | CHEMBL777 | 2 | 1 | 51,305 | [
"\n RDKit 3D\n\n 23 24 0 0 0 0 0 0 0 0999 V2000\n -0.4038 2.1710 2.1971 O 0 0 0 0 0 0 0 0 0 0 0 0\n -0.9726 1.3810 1.4924 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.9598 2.1347 0.8206 O 0 0 0 0 0 0 0 0 0 0 0 0\n -0.5807 0.1233 1.0577 C ... |
CHEMBL757::en1_A1:R;A4:R;A5:S;A14:R;A15:S;A18:S | CHEMBL757 | 1 | 1 | 51,306 | [
"\n RDKit 3D\n\n 46 49 0 0 0 0 0 0 0 0999 V2000\n -3.0135 1.1187 1.7837 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.3609 0.3983 0.5596 C 0 0 1 0 0 0 0 0 0 0 0 0\n -1.4442 1.7304 -0.0253 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.0938 1.5584 0.3858 C ... |
CHEMBL710::en4_A7:R;A10:R;A11:R;A14:S;A20:R;A22:R;A25:S | CHEMBL710 | 4 | 1 | 51,307 | [
"\n RDKit 3D\n\n 63 66 0 0 0 0 0 0 0 0999 V2000\n 4.1863 1.8987 -1.3614 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.8796 0.6899 -0.2814 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.7215 1.6318 0.7824 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.8900 -0.1274 -1.0518 C ... |
CHEMBL719::en3_A18:R;A21:R;A23:S;A25:R;A26:R;A28:S;A31:S;A33:S | CHEMBL719 | 3 | 9 | 51,308 | [
"\n RDKit 3D\n\n 79 80 0 0 0 0 0 0 0 0999 V2000\n 0.3522 0.7600 0.0537 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.0649 1.4868 -0.9490 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.9305 2.2702 -1.8318 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.4770 2.1627 -1.9463 C ... |
CHEMBL77305::en0_A2:R | CHEMBL77305 | 0 | 1 | 51,317 | [
"\n RDKit 3D\n\n 44 48 0 0 0 0 0 0 0 0999 V2000\n 4.8720 -1.9326 -1.6085 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.5930 -1.6634 -1.0055 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.5942 -0.1100 -0.3037 C 0 0 2 0 0 0 0 0 0 0 0 0\n 4.4029 0.8616 -0.9939 O ... |
CHEMBL719::en2_A18:S;A21:R;A23:S;A25:R;A26:R;A28:S;A31:S;A33:S | CHEMBL719 | 2 | 10 | 51,318 | [
"\n RDKit 3D\n\n 79 80 0 0 0 0 0 0 0 0999 V2000\n 0.3055 -0.7587 0.4307 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.2887 -0.3125 -0.8064 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.1086 0.8918 -1.2537 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.3427 1.4833 -0.6013 C ... |
CHEMBL778::en1_A6:R | CHEMBL778 | 1 | 2 | 51,328 | [
"\n RDKit 3D\n\n 31 32 0 0 0 0 0 0 0 0999 V2000\n -3.4779 0.5445 -1.0074 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.4306 0.1158 0.2260 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.8398 0.5076 1.5291 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.8941 0.2626 2.5857 C ... |
CHEMBL729::en0_A13:R;A21:R;A24:S;A35:S | CHEMBL729 | 0 | 14 | 51,330 | [
"\n RDKit 3D\n\n 94 97 0 0 0 0 0 0 0 0999 V2000\n 1.7487 2.8568 2.2211 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.5295 1.5863 3.1104 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.6863 1.9123 4.4834 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.4202 0.8984 5.2102 C ... |
CHEMBL777::en3_A3:R;A9:S | CHEMBL777 | 3 | 1 | 51,344 | [
"\n RDKit 3D\n\n 23 24 0 0 0 0 0 0 0 0999 V2000\n -0.3932 3.2745 0.2739 O 0 0 0 0 0 0 0 0 0 0 0 0\n -0.5193 1.9132 0.5571 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.6648 1.5700 1.7434 O 0 0 0 0 0 0 0 0 0 0 0 0\n -0.4619 1.0535 -0.5704 C ... |
CHEMBL729::en4_A13:R;A21:R;A24:R;A35:S | CHEMBL729 | 4 | 12 | 51,345 | [
"\n RDKit 3D\n\n 94 97 0 0 0 0 0 0 0 0999 V2000\n -3.1980 2.0273 -2.5964 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.9458 2.8070 -1.7257 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.0068 3.6377 -2.3325 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.7105 4.4970 -1.6392 C ... |
CHEMBL777::en4_A3:S;A9:R | CHEMBL777 | 4 | 1 | 51,357 | [
"\n RDKit 3D\n\n 23 24 0 0 0 0 0 0 0 0999 V2000\n -0.6003 1.5265 -1.4218 O 0 0 0 0 0 0 0 0 0 0 0 0\n -0.4324 1.3654 -0.1237 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.5855 2.6673 0.6065 O 0 0 0 0 0 0 0 0 0 0 0 0\n -0.0299 0.3264 0.7484 C ... |
CHEMBL778::en0_A6:S | CHEMBL778 | 0 | 2 | 51,358 | [
"\n RDKit 3D\n\n 31 32 0 0 0 0 0 0 0 0999 V2000\n -3.3908 -1.0236 -1.1277 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.4763 -0.6456 0.0881 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.0065 -0.3171 1.3503 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.1857 0.1704 2.3914 C ... |
CHEMBL777::en0_A3:S;A9:R | CHEMBL777 | 0 | 1 | 51,360 | [
"\n RDKit 3D\n\n 23 24 0 0 0 0 0 0 0 0999 V2000\n -0.9631 1.4142 -1.8084 O 0 0 0 0 0 0 0 0 0 0 0 0\n -1.0112 1.5023 -0.5492 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.0504 2.9614 -0.0891 O 0 0 0 0 0 0 0 0 0 0 0 0\n -0.9434 0.6560 0.5728 C ... |
CHEMBL757::en2_A1:S;A4:S;A5:S;A14:R;A15:S;A18:S | CHEMBL757 | 2 | 1 | 51,361 | [
"\n RDKit 3D\n\n 46 49 0 0 0 0 0 0 0 0999 V2000\n -2.7417 -0.4567 1.4764 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.3569 -0.7472 0.0843 C 0 0 2 0 0 0 0 0 0 0 0 0\n -1.7083 -1.9014 -0.2697 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.2069 -2.0796 0.2759 C ... |
CHEMBL76222::en3_A4:S;A8:R;A16:R | CHEMBL76222 | 3 | 6 | 51,362 | [
"\n RDKit 3D\n\n 75 75 0 0 0 0 0 0 0 0999 V2000\n -6.6132 -2.0912 -1.4519 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.1329 -2.2981 -0.9711 N 0 0 0 0 0 0 0 0 0 0 0 0\n -4.7086 -1.7127 0.2663 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.3928 -1.6420 1.1893 O ... |
CHEMBL777::en1_A3:R;A9:R | CHEMBL777 | 1 | 1 | 51,368 | [
"\n RDKit 3D\n\n 23 24 0 0 0 0 0 0 0 0999 V2000\n -0.9056 3.1542 -0.3843 O 0 0 0 0 0 0 0 0 0 0 0 0\n 0.0237 2.1288 -0.4818 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.8133 2.3094 -1.5789 O 0 0 0 0 0 0 0 0 0 0 0 0\n 0.4180 1.1376 0.4454 C ... |
CHEMBL757::en3_A1:R;A4:S;A5:S;A14:R;A15:S;A18:S | CHEMBL757 | 3 | 1 | 51,369 | [
"\n RDKit 3D\n\n 46 49 0 0 0 0 0 0 0 0999 V2000\n -3.3332 -1.4752 0.6799 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.4400 -0.3919 0.5836 C 0 0 1 0 0 0 0 0 0 0 0 0\n -1.2558 -0.0927 1.6036 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.1042 -1.1761 1.3011 C ... |
CHEMBL729::en1_A13:S;A21:R;A24:S;A35:S | CHEMBL729 | 1 | 14 | 51,370 | [
"\n RDKit 3D\n\n 94 97 0 0 0 0 0 0 0 0999 V2000\n 7.8917 0.6498 -1.2740 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.3941 0.5201 0.2086 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.1197 1.3176 1.2501 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.6510 1.3319 2.5128 C ... |
CHEMBL788::en2_A6:S;A8:R;A10:S | CHEMBL788 | 2 | 1 | 51,384 | [
"\n RDKit 3D\n\n 28 29 0 0 0 0 0 0 0 0999 V2000\n 4.4547 1.4296 1.5959 O 0 0 0 0 0 0 0 0 0 0 0 0\n 3.5544 0.8405 1.1351 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.5252 0.9595 -0.2581 N 0 0 0 0 0 0 0 0 0 0 0 0\n 2.5636 0.5089 -1.0480 C ... |
CHEMBL76222::en0_A4:R;A8:S;A16:R | CHEMBL76222 | 0 | 7 | 51,385 | [
"\n RDKit 3D\n\n 75 75 0 0 0 0 0 0 0 0999 V2000\n -4.8287 3.2431 -0.2502 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.7928 1.6776 0.3094 N 0 0 0 0 0 0 0 0 0 0 0 0\n -5.1732 0.8922 -0.5049 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.6240 1.0452 -1.5745 O ... |
CHEMBL76222::en2_A4:R;A8:R;A16:R | CHEMBL76222 | 2 | 7 | 51,392 | [
"\n RDKit 3D\n\n 75 75 0 0 0 0 0 0 0 0999 V2000\n -5.5638 -1.8843 -3.6900 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.9778 -0.9591 -2.8280 N 0 0 0 0 0 0 0 0 0 0 0 0\n -4.8505 -0.7536 -1.4915 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.0585 -1.7500 -0.8078 O ... |
CHEMBL76222::en1_A4:S;A8:S;A16:R | CHEMBL76222 | 1 | 7 | 51,399 | [
"\n RDKit 3D\n\n 75 75 0 0 0 0 0 0 0 0999 V2000\n -7.5602 -0.0656 -0.2665 C 0 0 0 0 0 0 0 0 0 0 0 0\n -6.1688 0.2802 -0.4578 N 0 0 0 0 0 0 0 0 0 0 0 0\n -5.0437 -0.2768 -0.5833 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.9855 -1.5241 -0.4820 O ... |
CHEMBL779::en0_A6:R;A26:R | CHEMBL779 | 0 | 1 | 51,406 | [
"\n RDKit 3D\n\n 48 53 0 0 0 0 0 0 0 0999 V2000\n -2.7865 4.7448 -0.4401 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.0742 3.3165 0.0961 N 0 0 0 0 0 0 0 0 0 0 0 0\n -0.8335 3.6983 0.8438 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.1274 2.4140 1.4466 C ... |
CHEMBL779::en2_A6:R;A26:S | CHEMBL779 | 2 | 1 | 51,407 | [
"\n RDKit 3D\n\n 48 53 0 0 0 0 0 0 0 0999 V2000\n -2.5819 -4.6725 0.5071 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.9680 -3.5967 0.1759 N 0 0 0 0 0 0 0 0 0 0 0 0\n -2.1968 -2.9741 -1.1695 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.1358 -2.0036 -1.7674 C ... |
CHEMBL779::en1_A6:S;A26:R | CHEMBL779 | 1 | 2 | 51,408 | [
"\n RDKit 3D\n\n 48 53 0 0 0 0 0 0 0 0999 V2000\n -4.2587 -3.6367 -0.8611 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.0762 -2.9120 -0.5723 N 0 0 0 0 0 0 0 0 0 0 0 0\n -1.7344 -3.2205 -0.3154 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.8921 -2.4494 0.7181 C ... |
CHEMBL77::en3_A1:S;A4:S;A5:S;A10:S;A12:S;A16:S;A17:S | CHEMBL77 | 3 | 1 | 51,410 | [
"\n RDKit 3D\n\n 42 45 0 0 0 0 0 0 0 0999 V2000\n -1.6738 -2.4956 -1.0661 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.9069 -2.3845 0.3818 C 0 0 1 0 0 0 0 0 0 0 0 0\n 0.5365 -2.7810 0.3289 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.5327 -2.0039 -0.5769 C ... |
CHEMBL779::en3_A6:S;A26:S | CHEMBL779 | 3 | 2 | 51,411 | [
"\n RDKit 3D\n\n 48 53 0 0 0 0 0 0 0 0999 V2000\n -4.1181 -3.8182 -0.5681 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.0188 -3.0401 -0.1310 N 0 0 0 0 0 0 0 0 0 0 0 0\n -1.7316 -2.8904 -0.7788 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.4717 -2.3506 -0.0051 C ... |
CHEMBL719::en1_A18:R;A21:S;A23:S;A25:R;A26:R;A28:S;A31:S;A33:S | CHEMBL719 | 1 | 7 | 51,413 | [
"\n RDKit 3D\n\n 79 80 0 0 0 0 0 0 0 0999 V2000\n 0.0727 1.7504 -1.1405 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.0655 0.4012 -1.9546 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.7505 -0.4595 -2.0714 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.0891 -0.8036 -1.3773 C ... |
CHEMBL77::en0_A1:R;A4:R;A5:S;A10:S;A12:S;A16:S;A17:S | CHEMBL77 | 0 | 1 | 51,420 | [
"\n RDKit 3D\n\n 42 45 0 0 0 0 0 0 0 0999 V2000\n -0.7240 2.7164 1.6886 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.6309 1.6399 0.5450 C 0 0 2 0 0 0 0 0 0 0 0 0\n -2.0537 1.5680 0.1169 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.0184 0.7207 -1.1774 C ... |
CHEMBL77::en2_A1:R;A4:S;A5:S;A10:S;A12:S;A16:S;A17:S | CHEMBL77 | 2 | 1 | 51,421 | [
"\n RDKit 3D\n\n 42 45 0 0 0 0 0 0 0 0999 V2000\n -0.1780 3.4667 -0.7851 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.2369 2.0519 0.1868 C 0 0 2 0 0 0 0 0 0 0 0 0\n 1.7801 1.9958 0.0673 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.2424 0.5812 0.5944 C ... |
CHEMBL772::en4_A4:R;A5:R;A7:S;A23:R;A25:S;A41:R | CHEMBL772 | 4 | 2 | 51,422 | [
"\n RDKit 3D\n\n 84 89 0 0 0 0 0 0 0 0999 V2000\n 1.3712 -3.1933 -3.0609 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.1091 -2.0397 -2.6871 O 0 0 0 0 0 0 0 0 0 0 0 0\n 0.5217 -1.5961 -1.5231 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.3881 -2.5041 -0.7308 O ... |
CHEMBL7890::en1_A4:S | CHEMBL7890 | 1 | 2 | 51,424 | [
"\n RDKit 3D\n\n 31 30 0 0 0 0 0 0 0 0999 V2000\n -5.6043 -0.6183 0.0467 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.1585 -0.5800 -0.1978 O 0 0 0 0 0 0 0 0 0 0 0 0\n -3.1945 -0.7016 0.6988 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.3529 -1.2270 1.7672 O ... |
CHEMBL788::en1_A6:R;A8:S;A10:S | CHEMBL788 | 1 | 1 | 51,426 | [
"\n RDKit 3D\n\n 28 29 0 0 0 0 0 0 0 0999 V2000\n 5.0970 -0.6636 0.2187 O 0 0 0 0 0 0 0 0 0 0 0 0\n 4.0283 -0.5694 0.1561 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.0349 -1.2776 0.3201 N 0 0 0 0 0 0 0 0 0 0 0 0\n 1.7600 -1.1407 0.1813 C ... |
CHEMBL788::en4_A6:S;A8:S;A10:R | CHEMBL788 | 4 | 1 | 51,427 | [
"\n RDKit 3D\n\n 28 29 0 0 0 0 0 0 0 0999 V2000\n 5.2167 0.4025 -0.2061 O 0 0 0 0 0 0 0 0 0 0 0 0\n 4.1120 0.0564 -0.0180 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.5812 -0.6489 0.8563 N 0 0 0 0 0 0 0 0 0 0 0 0\n 2.3392 -0.9561 1.0833 C ... |
CHEMBL7890::en0_A4:R | CHEMBL7890 | 0 | 5 | 51,428 | [
"\n RDKit 3D\n\n 31 30 0 0 0 0 0 0 0 0999 V2000\n -3.0474 2.4170 0.0848 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.8742 0.8391 -0.1429 O 0 0 0 0 0 0 0 0 0 0 0 0\n -1.6304 0.5721 -0.3943 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.5404 1.2036 -0.3197 O ... |
CHEMBL76222::en4_A4:R;A8:S;A16:S | CHEMBL76222 | 4 | 10 | 51,433 | [
"\n RDKit 3D\n\n 75 75 0 0 0 0 0 0 0 0999 V2000\n -0.4682 1.7605 -3.7746 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.8258 1.3822 -2.3089 N 0 0 0 0 0 0 0 0 0 0 0 0\n -1.8481 0.8241 -2.0091 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.4612 0.2311 -2.8421 O ... |
CHEMBL77::en4_A1:R;A4:R;A5:R;A10:S;A12:S;A16:S;A17:S | CHEMBL77 | 4 | 1 | 51,443 | [
"\n RDKit 3D\n\n 42 45 0 0 0 0 0 0 0 0999 V2000\n -1.5284 -2.9660 -1.1240 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.2717 -2.0331 -0.0046 C 0 0 2 0 0 0 0 0 0 0 0 0\n -2.5190 -1.0011 0.0568 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.3065 0.0495 1.1048 C ... |
CHEMBL78871::en1_A11:S | CHEMBL78871 | 1 | 4 | 51,444 | [
"\n RDKit 3D\n\n 61 63 0 0 0 0 0 0 0 0999 V2000\n -9.7534 -1.9916 -1.0024 C 0 0 0 0 0 0 0 0 0 0 0 0\n -8.7382 -2.2744 0.3055 C 0 0 0 0 0 0 0 0 0 0 0 0\n -7.8124 -0.9442 0.3386 O 0 0 0 0 0 0 0 0 0 0 0 0\n -6.5995 -1.0776 -0.3646 C ... |
CHEMBL787::en2_A12:S | CHEMBL787 | 2 | 9 | 51,448 | [
"\n RDKit 3D\n\n 77 81 0 0 0 0 0 0 0 0999 V2000\n -5.0195 -2.1848 1.2453 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.9251 -3.5033 1.6290 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.6525 -4.4993 2.1910 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.9428 -2.8506 2.6473 O ... |
CHEMBL80830::en0_A7:S | CHEMBL80830 | 0 | 2 | 51,457 | [
"\n RDKit 3D\n\n 26 25 0 0 0 0 0 0 0 0999 V2000\n -2.4524 0.4037 1.0103 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.0675 -0.7194 -0.0607 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.3180 0.1596 -1.4050 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.9307 -2.1006 0.0867 S ... |
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