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 |
|---|---|---|---|---|---|
CHEMBL80830::en1_A7:R | CHEMBL80830 | 1 | 1 | 51,459 | [
"\n RDKit 3D\n\n 26 25 0 0 0 0 0 0 0 0999 V2000\n -3.2206 -0.8018 -0.4552 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.9878 -0.2928 0.3573 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.0161 -0.3290 1.8679 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.0326 1.7202 0.0992 S ... |
CHEMBL8085::en0_A5:S | CHEMBL8085 | 0 | 1 | 51,460 | [
"\n RDKit 3D\n\n 24 23 0 0 0 0 0 0 0 0999 V2000\n 2.4772 1.4560 -0.1196 N 0 0 0 0 0 0 0 0 0 0 0 0\n 2.7015 -0.1799 0.1572 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.3607 -0.5992 0.3769 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.5088 -0.3399 -0.7973 C ... |
CHEMBL8085::en1_A5:R | CHEMBL8085 | 1 | 2 | 51,461 | [
"\n RDKit 3D\n\n 24 23 0 0 0 0 0 0 0 0999 V2000\n -4.4782 -0.2595 -0.0974 N 0 0 0 0 0 0 0 0 0 0 0 0\n -3.0625 -0.9362 0.3456 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.8856 0.1811 -0.1368 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.4363 -0.3889 0.2884 C ... |
CHEMBL80386::en2_A5:S;A15:S | CHEMBL80386 | 2 | 5 | 51,463 | [
"\n RDKit 3D\n\n 60 59 0 0 0 0 0 0 0 0999 V2000\n 7.2878 1.0944 1.4733 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.7345 0.9555 0.0955 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.6585 0.7142 -0.7338 N 0 0 0 0 0 0 0 0 0 0 0 0\n 6.6071 -0.7664 -0.8246 C ... |
CHEMBL78871::en0_A11:R | CHEMBL78871 | 0 | 5 | 51,468 | [
"\n RDKit 3D\n\n 61 63 0 0 0 0 0 0 0 0999 V2000\n 7.4810 3.1155 -1.2769 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.8046 1.4160 -1.2175 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.7227 0.9424 -1.8036 O 0 0 0 0 0 0 0 0 0 0 0 0\n 5.7573 0.6705 -1.0083 C ... |
CHEMBL606258::en0_A2:S;A4:S;A6:S;A7:S;A9:R;A11:R;A13:S;A16:S;A20:S;A22:S;A25:S;A30:S;A32:R;A34:S;A36:R;A41:S;A44:S;A46:R | CHEMBL606258 | 0 | 2 | 51,473 | [
"\n RDKit 3D\n\n109112 0 0 0 0 0 0 0 0999 V2000\n 1.1796 3.6574 5.6712 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.4742 2.9519 4.7287 O 0 0 0 0 0 0 0 0 0 0 0 0\n 0.8554 3.6156 3.4365 C 0 0 1 0 0 0 0 0 0 0 0 0\n 0.5120 2.4553 2.4765 C ... |
CHEMBL788::en0_A6:S;A8:S;A10:S | CHEMBL788 | 0 | 1 | 51,475 | [
"\n RDKit 3D\n\n 28 29 0 0 0 0 0 0 0 0999 V2000\n -5.1602 -0.4735 1.4068 O 0 0 0 0 0 0 0 0 0 0 0 0\n -3.9626 -0.4247 1.1155 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.6532 0.9600 0.4037 N 0 0 0 0 0 0 0 0 0 0 0 0\n -2.3672 1.3496 -0.1081 C ... |
CHEMBL772::en0_A4:R;A5:R;A7:R;A23:R;A25:S;A41:R | CHEMBL772 | 0 | 1 | 51,476 | [
"\n RDKit 3D\n\n 84 89 0 0 0 0 0 0 0 0999 V2000\n 0.6017 3.1330 3.1755 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.1517 1.8455 2.5430 O 0 0 0 0 0 0 0 0 0 0 0 0\n 0.8434 0.9095 2.6114 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.9129 0.7213 3.2840 O ... |
CHEMBL809::en0_A2:R;A5:R | CHEMBL809 | 0 | 1 | 51,477 | [
"\n RDKit 3D\n\n 37 39 0 0 0 0 0 0 0 0999 V2000\n -4.6068 1.5336 0.1412 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.6680 0.3137 -0.3232 N 0 0 0 0 0 0 0 0 0 0 0 0\n -2.2743 0.5336 0.1684 C 0 0 2 0 0 0 0 0 0 0 0 0\n -1.4357 1.8264 -0.1412 C ... |
CHEMBL788::en3_A6:R;A8:R;A10:S | CHEMBL788 | 3 | 1 | 51,478 | [
"\n RDKit 3D\n\n 28 29 0 0 0 0 0 0 0 0999 V2000\n 5.0371 0.8641 0.8194 O 0 0 0 0 0 0 0 0 0 0 0 0\n 3.9477 0.5145 0.7195 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.1724 1.7778 0.2731 N 0 0 0 0 0 0 0 0 0 0 0 0\n 1.9117 1.7295 -0.0139 C ... |
CHEMBL809::en3_A2:S;A5:S | CHEMBL809 | 3 | 1 | 51,479 | [
"\n RDKit 3D\n\n 37 39 0 0 0 0 0 0 0 0999 V2000\n -2.9067 1.4642 1.3149 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.4646 0.6097 0.3019 N 0 0 0 0 0 0 0 0 0 0 0 0\n -2.5488 0.2351 -0.7060 C 0 0 1 0 0 0 0 0 0 0 0 0\n -1.4755 1.1660 -1.3729 C ... |
CHEMBL803::en0_A5:R;A7:R;A10:R;A12:S | CHEMBL803 | 0 | 1 | 51,480 | [
"\n RDKit 3D\n\n 30 31 0 0 0 0 0 0 0 0999 V2000\n 4.4187 0.7785 0.6382 N 0 0 0 0 0 0 0 0 0 0 0 0\n 3.3071 0.1747 0.2887 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.3028 -0.4962 -0.8705 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.1534 -0.8713 -1.3134 C ... |
CHEMBL719::en4_A18:S;A21:S;A23:R;A25:R;A26:R;A28:S;A31:S;A33:S | CHEMBL719 | 4 | 11 | 51,481 | [
"\n RDKit 3D\n\n 79 80 0 0 0 0 0 0 0 0999 V2000\n 0.1100 -0.1234 -1.3526 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.0009 0.4100 0.0363 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.0108 0.9450 0.8855 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.5399 0.6977 0.7527 C ... |
CHEMBL729::en2_A13:R;A21:S;A24:S;A35:S | CHEMBL729 | 2 | 12 | 51,492 | [
"\n RDKit 3D\n\n 94 97 0 0 0 0 0 0 0 0999 V2000\n 7.3588 -0.8572 1.7066 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.7513 0.2634 1.1643 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.0912 0.9198 1.0312 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.4592 2.0983 0.4342 C ... |
CHEMBL803::en2_A5:R;A7:S;A10:R;A12:S | CHEMBL803 | 2 | 1 | 51,504 | [
"\n RDKit 3D\n\n 30 31 0 0 0 0 0 0 0 0999 V2000\n -5.3041 0.3690 0.3303 N 0 0 0 0 0 0 0 0 0 0 0 0\n -3.8730 0.1884 0.3598 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.1396 -0.0479 -0.7554 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.7028 -0.0003 -0.7168 C ... |
CHEMBL803::en1_A5:S;A7:R;A10:R;A12:S | CHEMBL803 | 1 | 1 | 51,505 | [
"\n RDKit 3D\n\n 30 31 0 0 0 0 0 0 0 0999 V2000\n 4.8135 0.8642 -0.6044 N 0 0 0 0 0 0 0 0 0 0 0 0\n 3.6534 0.3161 -0.1405 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.2893 0.3437 1.1798 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.0903 -0.0532 1.4121 C ... |
CHEMBL803::en3_A5:S;A7:S;A10:R;A12:S | CHEMBL803 | 3 | 1 | 51,506 | [
"\n RDKit 3D\n\n 30 31 0 0 0 0 0 0 0 0999 V2000\n 4.2315 -2.0572 -0.5136 N 0 0 0 0 0 0 0 0 0 0 0 0\n 3.2152 -1.4892 -0.3693 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.1192 -0.1153 -1.2374 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.0412 0.5376 -1.1535 C ... |
CHEMBL803::en4_A5:R;A7:R;A10:S;A12:S | CHEMBL803 | 4 | 1 | 51,507 | [
"\n RDKit 3D\n\n 30 31 0 0 0 0 0 0 0 0999 V2000\n 4.3192 1.3577 0.1678 N 0 0 0 0 0 0 0 0 0 0 0 0\n 3.1987 0.5791 0.1723 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.5663 0.7644 -1.1227 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.4673 0.0656 -1.1630 C ... |
CHEMBL80386::en0_A5:S;A15:R | CHEMBL80386 | 0 | 5 | 51,508 | [
"\n RDKit 3D\n\n 60 59 0 0 0 0 0 0 0 0999 V2000\n 6.6049 3.3753 -0.5526 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.1038 2.1473 0.5192 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.8030 1.0715 -0.0701 N 0 0 0 0 0 0 0 0 0 0 0 0\n 4.7954 1.0314 -1.0406 C ... |
CHEMBL772::en1_A4:S;A5:R;A7:R;A23:R;A25:S;A41:R | CHEMBL772 | 1 | 2 | 51,513 | [
"\n RDKit 3D\n\n 84 89 0 0 0 0 0 0 0 0999 V2000\n -1.2620 -1.5722 -3.7747 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.7031 -1.1560 -2.4769 O 0 0 0 0 0 0 0 0 0 0 0 0\n -0.6310 -1.6913 -1.3825 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.9208 -2.8722 -1.3366 O ... |
CHEMBL809::en1_A2:S;A5:R | CHEMBL809 | 1 | 1 | 51,515 | [
"\n RDKit 3D\n\n 37 39 0 0 0 0 0 0 0 0999 V2000\n 4.1559 -0.1037 -1.8035 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.4223 -0.3574 -0.5103 N 0 0 0 0 0 0 0 0 0 0 0 0\n 2.0306 0.1172 -0.7219 C 0 0 1 0 0 0 0 0 0 0 0 0\n 1.3420 -1.0621 -1.3991 C ... |
CHEMBL80386::en1_A5:R;A15:R | CHEMBL80386 | 1 | 5 | 51,516 | [
"\n RDKit 3D\n\n 60 59 0 0 0 0 0 0 0 0999 V2000\n -9.8941 0.5988 -1.4066 C 0 0 0 0 0 0 0 0 0 0 0 0\n -8.4779 -0.2193 -0.8906 C 0 0 0 0 0 0 0 0 0 0 0 0\n -7.4069 1.0066 -0.9173 N 0 0 0 0 0 0 0 0 0 0 0 0\n -6.0460 0.5733 -0.3681 C ... |
CHEMBL772::en2_A4:R;A5:S;A7:R;A23:R;A25:S;A41:R | CHEMBL772 | 2 | 2 | 51,521 | [
"\n RDKit 3D\n\n 84 89 0 0 0 0 0 0 0 0999 V2000\n 2.7781 -0.9202 3.5239 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.2268 -1.2913 2.3705 O 0 0 0 0 0 0 0 0 0 0 0 0\n 1.0799 -1.7066 2.3758 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.6815 -2.2227 3.3641 O ... |
CHEMBL809::en2_A2:R;A5:S | CHEMBL809 | 2 | 1 | 51,523 | [
"\n RDKit 3D\n\n 37 39 0 0 0 0 0 0 0 0999 V2000\n -4.0660 1.5200 1.0071 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.2000 0.3911 0.3253 N 0 0 0 0 0 0 0 0 0 0 0 0\n -1.8411 0.3030 0.8449 C 0 0 2 0 0 0 0 0 0 0 0 0\n -0.7924 1.4663 0.8837 C ... |
CHEMBL787::en1_A12:R | CHEMBL787 | 1 | 8 | 51,524 | [
"\n RDKit 3D\n\n 77 81 0 0 0 0 0 0 0 0999 V2000\n -4.5218 5.5244 2.4776 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.8921 3.9292 2.2436 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.0448 3.1838 2.0736 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.0332 3.6612 3.3664 O ... |
CHEMBL80::en1_A6:R;A15:R;A20:R;A22:S | CHEMBL80 | 1 | 1 | 51,532 | [
"\n RDKit 3D\n\n 45 49 0 0 0 0 0 0 0 0999 V2000\n 5.1313 -0.0043 -0.8365 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.0385 -0.7451 -0.9660 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.9938 -0.6975 0.0652 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.8608 -0.0736 -0.3882 N ... |
CHEMBL80::en0_A6:R;A15:S;A20:R;A22:S | CHEMBL80 | 0 | 1 | 51,533 | [
"\n RDKit 3D\n\n 45 49 0 0 0 0 0 0 0 0999 V2000\n -5.6674 -0.7011 -0.0790 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.3619 -1.1868 -0.3927 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.2003 0.0139 -0.4563 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.9500 -0.5730 0.2201 N ... |
CHEMBL80937::en0_A3:S;A8:R;A20:S | CHEMBL80937 | 0 | 1 | 51,534 | [
"\n RDKit 3D\n\n 39 42 0 0 0 0 0 0 0 0999 V2000\n -0.1206 -1.7087 -1.1990 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.0018 -1.8489 -0.0224 N 0 0 0 0 0 0 0 0 0 0 0 0\n -2.3494 -1.3898 -0.4843 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.7946 -0.0137 -0.1521 C ... |
CHEMBL80937::en1_A3:R;A8:R;A20:S | CHEMBL80937 | 1 | 1 | 51,535 | [
"\n RDKit 3D\n\n 39 42 0 0 0 0 0 0 0 0999 V2000\n -1.9079 -2.2718 -1.9855 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.5643 -1.1943 -1.2544 N 0 0 0 0 0 0 0 0 0 0 0 0\n -2.5665 -0.6364 -0.2964 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.3049 0.7727 0.1783 C ... |
CHEMBL80937::en4_A3:S;A8:R;A20:R | CHEMBL80937 | 4 | 1 | 51,536 | [
"\n RDKit 3D\n\n 39 42 0 0 0 0 0 0 0 0999 V2000\n -1.7723 -2.7687 -0.4495 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.5346 -1.5371 -0.2135 N 0 0 0 0 0 0 0 0 0 0 0 0\n -2.3518 -0.7238 0.7945 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.5361 0.7096 0.4046 C ... |
CHEMBL80937::en2_A3:S;A8:S;A20:S | CHEMBL80937 | 2 | 1 | 51,537 | [
"\n RDKit 3D\n\n 39 42 0 0 0 0 0 0 0 0999 V2000\n 1.9566 2.6056 0.4407 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.6129 1.1651 -0.0525 N 0 0 0 0 0 0 0 0 0 0 0 0\n 2.5031 0.2894 0.3855 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.0125 -1.1214 0.0058 C ... |
CHEMBL772::en3_A4:S;A5:S;A7:R;A23:R;A25:S;A41:R | CHEMBL772 | 3 | 2 | 51,538 | [
"\n RDKit 3D\n\n 84 89 0 0 0 0 0 0 0 0999 V2000\n 0.5775 -2.6040 -2.2641 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.1867 -1.9800 -1.1003 O 0 0 0 0 0 0 0 0 0 0 0 0\n 0.8090 -1.8608 0.0805 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.8283 -2.6277 0.3018 O ... |
CHEMBL827::en2_A4:R;A11:R | CHEMBL827 | 2 | 1 | 51,540 | [
"\n RDKit 3D\n\n 36 37 0 0 0 0 0 0 0 0999 V2000\n 3.4582 2.4330 -0.6414 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.5586 1.5263 0.1987 O 0 0 0 0 0 0 0 0 0 0 0 0\n 1.3423 1.7267 -0.2972 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.0968 2.2628 -1.3044 O ... |
CHEMBL827::en0_A4:R;A11:S | CHEMBL827 | 0 | 1 | 51,541 | [
"\n RDKit 3D\n\n 36 37 0 0 0 0 0 0 0 0999 V2000\n -2.0001 3.9167 0.6977 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.6791 2.4259 0.2619 O 0 0 0 0 0 0 0 0 0 0 0 0\n -0.3817 2.2856 0.0209 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.6483 2.9652 0.1985 O ... |
CHEMBL80937::en3_A3:R;A8:S;A20:S | CHEMBL80937 | 3 | 1 | 51,542 | [
"\n RDKit 3D\n\n 39 42 0 0 0 0 0 0 0 0999 V2000\n -2.1887 -2.7864 0.2144 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.8073 -1.6238 -0.0878 N 0 0 0 0 0 0 0 0 0 0 0 0\n -2.6205 -0.4761 0.6308 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.4619 0.8699 -0.0160 C ... |
CHEMBL827::en3_A4:S;A11:R | CHEMBL827 | 3 | 1 | 51,543 | [
"\n RDKit 3D\n\n 36 37 0 0 0 0 0 0 0 0999 V2000\n -2.8513 2.9200 -1.6607 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.0358 2.0303 -0.5502 O 0 0 0 0 0 0 0 0 0 0 0 0\n -1.1282 1.3193 -0.9527 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.8017 1.0315 -2.1072 O ... |
CHEMBL787::en3_A12:R | CHEMBL787 | 3 | 11 | 51,544 | [
"\n RDKit 3D\n\n 77 81 0 0 0 0 0 0 0 0999 V2000\n -3.9130 -2.8299 -3.8619 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.2586 -2.3076 -2.5247 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.8397 -1.5438 -2.8795 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.9838 -0.9990 -2.2824 O ... |
CHEMBL837::en1_A25:R | CHEMBL837 | 1 | 1 | 51,555 | [
"\n RDKit 3D\n\n 49 53 0 0 0 0 0 0 0 0999 V2000\n -4.5685 -1.5790 -1.8158 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.1044 -1.8002 -0.2279 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.1792 -0.4396 0.1134 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.7331 -0.6327 0.1231 C ... |
CHEMBL837::en0_A25:S | CHEMBL837 | 0 | 1 | 51,556 | [
"\n RDKit 3D\n\n 49 53 0 0 0 0 0 0 0 0999 V2000\n 4.3172 -1.5671 -2.0912 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.9152 -0.3300 -1.7718 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.1469 -0.0218 -0.5128 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.8644 -0.1248 -0.5303 C ... |
CHEMBL827::en1_A4:S;A11:S | CHEMBL827 | 1 | 1 | 51,557 | [
"\n RDKit 3D\n\n 36 37 0 0 0 0 0 0 0 0999 V2000\n -2.0827 3.7115 -1.2130 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.4877 2.5251 -0.2231 O 0 0 0 0 0 0 0 0 0 0 0 0\n -0.9054 1.6674 -0.8017 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.7240 1.4845 -1.9933 O ... |
CHEMBL787::en0_A12:S | CHEMBL787 | 0 | 10 | 51,558 | [
"\n RDKit 3D\n\n 77 81 0 0 0 0 0 0 0 0999 V2000\n -6.3688 -2.7904 1.6492 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.0417 -2.2578 1.2157 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.0960 -1.7116 2.4039 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.3715 -0.8798 0.5762 O ... |
CHEMBL84::en0_A2:R | CHEMBL84 | 0 | 1 | 51,568 | [
"\n RDKit 3D\n\n 54 58 0 0 0 0 0 0 0 0999 V2000\n -7.1321 1.4668 -0.4318 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.5934 1.0974 0.1072 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.0730 -0.1442 -0.0611 C 0 0 2 0 0 0 0 0 0 0 0 0\n -5.1549 -0.6380 -1.3892 O ... |
CHEMBL836::en1_A13:S | CHEMBL836 | 1 | 8 | 51,569 | [
"\n RDKit 3D\n\n 56 57 0 0 0 0 0 0 0 0999 V2000\n 6.1609 -2.8539 1.1043 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.1186 -2.2413 -0.0729 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.8074 -1.5975 -0.1749 O 0 0 0 0 0 0 0 0 0 0 0 0\n 4.5213 -0.8614 -1.2358 C ... |
CHEMBL84446::en2_A3:S;A5:R | CHEMBL84446 | 2 | 1 | 51,577 | [
"\n RDKit 3D\n\n 30 32 0 0 0 0 0 0 0 0999 V2000\n -3.3736 -2.2892 -0.1116 N 0 0 0 0 0 0 0 0 0 0 0 0\n -2.0010 -2.3445 0.3854 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.1604 -3.0218 0.3341 O 0 0 0 0 0 0 0 0 0 0 0 0\n -1.5271 -0.7345 0.8178 C ... |
CHEMBL84446::en0_A3:S;A5:S | CHEMBL84446 | 0 | 1 | 51,578 | [
"\n RDKit 3D\n\n 30 32 0 0 0 0 0 0 0 0999 V2000\n 3.7886 0.2386 -1.0090 N 0 0 0 0 0 0 0 0 0 0 0 0\n 3.0696 -1.0037 -0.6600 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.3601 -1.9356 -0.9375 O 0 0 0 0 0 0 0 0 0 0 0 0\n 1.8721 -0.4491 0.0369 C ... |
CHEMBL819::en1_A15:S;A19:R;A24:S | CHEMBL819 | 1 | 3 | 51,579 | [
"\n RDKit 3D\n\n 47 50 0 0 0 0 0 0 0 0999 V2000\n -1.6638 3.7361 0.5671 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.6678 2.5318 0.6370 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.8731 3.1697 0.9300 O 0 0 0 0 0 0 0 0 0 0 0 0\n -4.6642 2.1071 0.8054 N ... |
CHEMBL84446::en1_A3:R;A5:S | CHEMBL84446 | 1 | 1 | 51,582 | [
"\n RDKit 3D\n\n 30 32 0 0 0 0 0 0 0 0999 V2000\n 3.8539 0.2416 0.2969 N 0 0 0 0 0 0 0 0 0 0 0 0\n 3.1777 -0.9930 0.0292 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.5983 -1.9102 -0.1098 O 0 0 0 0 0 0 0 0 0 0 0 0\n 1.8072 -0.4593 -0.1968 C ... |
CHEMBL838::en3_A5:R;A15:S | CHEMBL838 | 3 | 5 | 51,583 | [
"\n RDKit 3D\n\n 59 61 0 0 0 0 0 0 0 0999 V2000\n 2.2130 4.8414 2.2777 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.8139 3.2154 2.4839 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.3559 2.6321 1.3969 O 0 0 0 0 0 0 0 0 0 0 0 0\n 1.2539 2.0115 1.5490 C ... |
CHEMBL84446::en3_A3:R;A5:R | CHEMBL84446 | 3 | 1 | 51,588 | [
"\n RDKit 3D\n\n 30 32 0 0 0 0 0 0 0 0999 V2000\n 2.4855 -1.7675 -0.9406 N 0 0 0 0 0 0 0 0 0 0 0 0\n 2.3639 -0.7148 -0.3969 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.7084 0.4894 -1.0288 O 0 0 0 0 0 0 0 0 0 0 0 0\n 1.8332 -0.4769 1.0007 C ... |
CHEMBL838::en0_A5:S;A15:R | CHEMBL838 | 0 | 4 | 51,589 | [
"\n RDKit 3D\n\n 59 61 0 0 0 0 0 0 0 0999 V2000\n 1.0465 4.0416 0.6081 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.1716 3.3366 0.1167 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.2561 2.1348 0.2343 O 0 0 0 0 0 0 0 0 0 0 0 0\n 0.4638 1.3549 -0.6840 C ... |
CHEMBL819::en2_A15:R;A19:S;A24:S | CHEMBL819 | 2 | 3 | 51,593 | [
"\n RDKit 3D\n\n 47 50 0 0 0 0 0 0 0 0999 V2000\n 1.9360 3.4120 0.8668 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.9175 2.0330 0.8928 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.2118 2.3850 1.3080 O 0 0 0 0 0 0 0 0 0 0 0 0\n 4.9626 1.1837 1.1266 N ... |
CHEMBL82301::en2_A3:S;A36:R | CHEMBL82301 | 2 | 3 | 51,596 | [
"\n RDKit 3D\n\n 76 79 0 0 0 0 0 0 0 0999 V2000\n -6.7463 -2.2997 -1.3602 C 0 0 0 0 0 0 0 0 0 0 0 0\n -6.2981 -1.1600 -1.4845 O 0 0 0 0 0 0 0 0 0 0 0 0\n -4.8964 -0.7133 -1.7168 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.9273 -0.7952 -0.4520 C ... |
CHEMBL836::en0_A13:R | CHEMBL836 | 0 | 7 | 51,599 | [
"\n RDKit 3D\n\n 56 57 0 0 0 0 0 0 0 0999 V2000\n 6.4306 -1.8221 0.6935 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.0843 -2.4476 1.0975 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.2428 -1.1344 1.2603 O 0 0 0 0 0 0 0 0 0 0 0 0\n 3.9382 -0.4469 0.1730 C ... |
CHEMBL819::en4_A15:R;A19:R;A24:R | CHEMBL819 | 4 | 3 | 51,606 | [
"\n RDKit 3D\n\n 47 50 0 0 0 0 0 0 0 0999 V2000\n 2.6956 -2.6287 4.1769 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.8798 -2.4375 2.8580 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.1104 -2.1278 2.2742 O 0 0 0 0 0 0 0 0 0 0 0 0\n 4.0507 -1.7910 0.9761 N ... |
CHEMBL815::en4_A5:S;A9:R;A10:R;A20:R;A23:S | CHEMBL815 | 4 | 2 | 51,609 | [
"\n RDKit 3D\n\n 59 59 0 0 0 0 0 0 0 0999 V2000\n 8.3258 -0.1213 -1.5899 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.1231 0.3439 -1.9553 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.0788 0.6337 -0.8756 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.6177 -0.7720 -0.4752 C ... |
CHEMBL783::en2_A3:R;A6:S;A10:S | CHEMBL783 | 2 | 2 | 51,611 | [
"\n RDKit 3D\n\n 50 51 0 0 0 0 0 0 0 0999 V2000\n 5.9976 0.6637 0.3443 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.1101 -0.6779 0.1729 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.0653 -1.3695 1.4019 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.8444 0.0391 -0.2752 C ... |
CHEMBL84::en1_A2:S | CHEMBL84 | 1 | 1 | 51,613 | [
"\n RDKit 3D\n\n 54 58 0 0 0 0 0 0 0 0999 V2000\n 6.8181 -0.8194 -0.9630 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.5188 -0.3899 -0.9336 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.9253 0.0313 0.4692 C 0 0 1 0 0 0 0 0 0 0 0 0\n 4.8884 -1.2392 1.1369 O ... |
CHEMBL783::en1_A3:R;A6:R;A10:R | CHEMBL783 | 1 | 2 | 51,614 | [
"\n RDKit 3D\n\n 50 51 0 0 0 0 0 0 0 0999 V2000\n 6.0511 0.5782 -0.1770 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.9308 -0.3633 -0.6448 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.8423 -1.5235 0.0101 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.7789 0.7034 -0.5286 C ... |
CHEMBL838::en2_A5:S;A15:S | CHEMBL838 | 2 | 3 | 51,616 | [
"\n RDKit 3D\n\n 59 61 0 0 0 0 0 0 0 0999 V2000\n 2.6661 3.9495 -1.1025 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.4069 3.4561 -0.3524 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.3788 2.3384 0.1451 O 0 0 0 0 0 0 0 0 0 0 0 0\n 1.1063 1.3501 -0.7151 C ... |
CHEMBL82301::en1_A3:R;A36:S | CHEMBL82301 | 1 | 4 | 51,619 | [
"\n RDKit 3D\n\n 76 79 0 0 0 0 0 0 0 0999 V2000\n 4.5740 2.9723 1.3719 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.7790 1.4905 2.0361 O 0 0 0 0 0 0 0 0 0 0 0 0\n 3.6371 0.9251 1.9756 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.4282 0.3202 0.5660 C ... |
CHEMBL815::en0_A5:S;A9:R;A10:S;A20:R;A23:S | CHEMBL815 | 0 | 3 | 51,623 | [
"\n RDKit 3D\n\n 59 59 0 0 0 0 0 0 0 0999 V2000\n 7.2572 0.4876 -0.3119 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.1075 -0.2481 -0.9197 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.8365 0.6243 -0.4570 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.5735 0.3638 1.0125 C ... |
CHEMBL815::en3_A5:R;A9:S;A10:S;A20:R;A23:S | CHEMBL815 | 3 | 4 | 51,626 | [
"\n RDKit 3D\n\n 59 59 0 0 0 0 0 0 0 0999 V2000\n -8.1725 -0.9643 -0.4966 C 0 0 0 0 0 0 0 0 0 0 0 0\n -7.2819 0.1182 -0.5936 C 0 0 0 0 0 0 0 0 0 0 0 0\n -6.6553 0.8846 0.6983 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.5416 -0.0631 1.3653 C ... |
CHEMBL853::en1_A5:R;A8:R | CHEMBL853 | 1 | 1 | 51,630 | [
"\n RDKit 3D\n\n 28 29 0 0 0 0 0 0 0 0999 V2000\n 4.6946 -0.3038 -0.1961 N 0 0 0 0 0 0 0 0 0 0 0 0\n 3.4660 -0.2257 -0.0224 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.6842 -0.6295 0.9845 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.4664 -0.2851 1.0197 C ... |
CHEMBL819::en0_A15:R;A19:R;A24:S | CHEMBL819 | 0 | 3 | 51,631 | [
"\n RDKit 3D\n\n 47 50 0 0 0 0 0 0 0 0999 V2000\n 0.3641 -2.6146 -0.9988 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.7694 -2.1767 -0.6423 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.8903 -2.6807 -0.9342 O 0 0 0 0 0 0 0 0 0 0 0 0\n 4.0866 -1.9913 -0.6767 N ... |
CHEMBL850::en2_A1:R;A25:R | CHEMBL850 | 2 | 1 | 51,634 | [
"\n RDKit 3D\n\n 50 53 0 0 0 0 0 0 0 0999 V2000\n 2.9859 1.5522 -1.4948 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.4330 -0.1142 -1.6566 C 0 0 2 0 0 0 0 0 0 0 0 0\n 2.2310 -0.7986 -1.4553 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.9872 -0.9117 -0.0611 N ... |
CHEMBL815::en2_A5:S;A9:S;A10:S;A20:R;A23:S | CHEMBL815 | 2 | 4 | 51,635 | [
"\n RDKit 3D\n\n 59 59 0 0 0 0 0 0 0 0999 V2000\n -6.8484 1.3290 2.6006 C 0 0 0 0 0 0 0 0 0 0 0 0\n -6.5706 -0.3729 2.5508 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.0718 -0.5767 2.4772 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.1997 -0.0152 1.3075 C ... |
CHEMBL852::en0_A1:R | CHEMBL852 | 0 | 1 | 51,639 | [
"\n RDKit 3D\n\n 37 37 0 0 0 0 0 0 0 0999 V2000\n 5.0929 1.0728 -0.5790 N 0 0 0 0 0 0 0 0 0 0 0 0\n 3.7584 0.6040 -0.5632 C 0 0 2 0 0 0 0 0 0 0 0 0\n 3.0024 1.1033 0.7401 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.6852 0.5532 0.6673 C ... |
CHEMBL783::en0_A3:S;A6:S;A10:R | CHEMBL783 | 0 | 2 | 51,640 | [
"\n RDKit 3D\n\n 50 51 0 0 0 0 0 0 0 0999 V2000\n 6.1753 -0.5428 0.7251 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.1671 -1.0237 -0.1991 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.5969 -0.2169 -1.5420 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.9264 -0.2813 0.3077 C ... |
CHEMBL838::en1_A5:R;A15:R | CHEMBL838 | 1 | 4 | 51,642 | [
"\n RDKit 3D\n\n 59 61 0 0 0 0 0 0 0 0999 V2000\n -3.3588 3.9734 -0.6609 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.5731 4.0201 0.7727 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.1676 2.9975 1.3783 O 0 0 0 0 0 0 0 0 0 0 0 0\n -0.9244 2.4244 1.0011 C ... |
CHEMBL82301::en0_A3:S;A36:S | CHEMBL82301 | 0 | 3 | 51,646 | [
"\n RDKit 3D\n\n 76 79 0 0 0 0 0 0 0 0999 V2000\n 5.0614 -3.7359 -0.1759 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.5298 -2.6762 0.0111 O 0 0 0 0 0 0 0 0 0 0 0 0\n 4.0498 -2.0225 -1.2354 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.5751 -0.6267 -1.1264 C ... |
CHEMBL82301::en3_A3:R;A36:R | CHEMBL82301 | 3 | 3 | 51,649 | [
"\n RDKit 3D\n\n 76 79 0 0 0 0 0 0 0 0999 V2000\n 5.2200 3.9233 -2.0482 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.0111 2.3543 -1.9122 O 0 0 0 0 0 0 0 0 0 0 0 0\n 3.7820 2.2837 -1.3551 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.6969 0.7225 -1.3485 C ... |
CHEMBL863::en0_A1:S | CHEMBL863 | 0 | 1 | 51,652 | [
"\n RDKit 3D\n\n 14 13 0 0 0 0 0 0 0 0999 V2000\n -0.0618 -1.7774 0.5579 N 0 0 0 0 0 0 0 0 0 0 0 0\n -0.0145 -0.5312 0.5500 C 0 0 2 0 0 0 0 0 0 0 0 0\n -1.2283 0.0687 -0.2677 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.5106 1.8253 -0.1333 S ... |
CHEMBL852::en1_A1:S | CHEMBL852 | 1 | 1 | 51,653 | [
"\n RDKit 3D\n\n 37 37 0 0 0 0 0 0 0 0999 V2000\n 3.7557 -1.6105 0.2733 N 0 0 0 0 0 0 0 0 0 0 0 0\n 3.9862 -0.6079 -0.4176 C 0 0 1 0 0 0 0 0 0 0 0 0\n 3.0112 -0.4093 -1.6005 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.6795 -0.3091 -1.1234 C ... |
CHEMBL863::en1_A1:R | CHEMBL863 | 1 | 1 | 51,654 | [
"\n RDKit 3D\n\n 14 13 0 0 0 0 0 0 0 0999 V2000\n 0.0551 0.9387 -1.4743 N 0 0 0 0 0 0 0 0 0 0 0 0\n -0.1354 -0.5028 -0.6973 C 0 0 1 0 0 0 0 0 0 0 0 0\n 0.6755 -0.5233 0.6116 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.5568 -0.7204 0.3359 S ... |
CHEMBL819::en3_A15:S;A19:S;A24:S | CHEMBL819 | 3 | 2 | 51,655 | [
"\n RDKit 3D\n\n 47 50 0 0 0 0 0 0 0 0999 V2000\n 4.0162 -3.7389 -1.6768 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.8961 -2.6753 -0.8321 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.9464 -1.9263 -0.1652 O 0 0 0 0 0 0 0 0 0 0 0 0\n 4.6349 -0.8119 0.4262 N ... |
CHEMBL853::en0_A5:S;A8:R | CHEMBL853 | 0 | 1 | 51,657 | [
"\n RDKit 3D\n\n 28 29 0 0 0 0 0 0 0 0999 V2000\n 4.4210 0.8904 -0.4667 N 0 0 0 0 0 0 0 0 0 0 0 0\n 3.2757 0.2101 -0.1098 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.2979 1.2838 0.4169 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.1649 0.6837 0.6307 C ... |
CHEMBL783::en3_A3:S;A6:R;A10:S | CHEMBL783 | 3 | 2 | 51,658 | [
"\n RDKit 3D\n\n 50 51 0 0 0 0 0 0 0 0999 V2000\n -5.4183 1.1210 0.5173 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.8998 -0.5390 0.7082 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.9756 -1.2160 0.1349 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.4311 -0.6712 0.0151 C ... |
CHEMBL853::en2_A5:S;A8:S | CHEMBL853 | 2 | 1 | 51,660 | [
"\n RDKit 3D\n\n 28 29 0 0 0 0 0 0 0 0999 V2000\n -5.0437 0.0703 -0.2655 N 0 0 0 0 0 0 0 0 0 0 0 0\n -3.6344 -0.3223 0.0377 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.6831 0.0725 -1.0605 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.2876 -0.1698 -0.7793 C ... |
CHEMBL857::en4_A7:S;A10:R;A15:R | CHEMBL857 | 4 | 2 | 51,661 | [
"\n RDKit 3D\n\n 32 33 0 0 0 0 0 0 0 0999 V2000\n 3.2793 1.2642 -1.7518 O 0 0 0 0 0 0 0 0 0 0 0 0\n 3.5095 1.0273 -0.4558 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.4568 2.3360 0.3102 O 0 0 0 0 0 0 0 0 0 0 0 0\n 3.8959 -0.0372 0.3454 C ... |
CHEMBL853::en3_A5:R;A8:S | CHEMBL853 | 3 | 1 | 51,663 | [
"\n RDKit 3D\n\n 28 29 0 0 0 0 0 0 0 0999 V2000\n 4.3566 1.3842 0.3575 N 0 0 0 0 0 0 0 0 0 0 0 0\n 3.2641 0.5746 0.2534 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.1022 -0.1266 -0.8117 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.9601 -0.7286 -0.9197 C ... |
CHEMBL815::en1_A5:R;A9:R;A10:S;A20:R;A23:S | CHEMBL815 | 1 | 3 | 51,664 | [
"\n RDKit 3D\n\n 59 59 0 0 0 0 0 0 0 0999 V2000\n 6.7832 -1.1179 -0.1881 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.5348 -1.3729 0.6484 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.9940 0.2264 0.9629 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.5916 0.9343 -0.2824 C ... |
CHEMBL850::en1_A1:S;A25:S | CHEMBL850 | 1 | 1 | 51,667 | [
"\n RDKit 3D\n\n 50 53 0 0 0 0 0 0 0 0999 V2000\n 4.9794 -1.8399 -0.7259 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.7348 -1.3480 -0.9168 C 0 0 1 0 0 0 0 0 0 0 0 0\n 2.7583 -1.3971 0.2430 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.8696 -0.3619 0.2506 N ... |
CHEMBL850::en0_A1:R;A25:S | CHEMBL850 | 0 | 1 | 51,668 | [
"\n RDKit 3D\n\n 50 53 0 0 0 0 0 0 0 0999 V2000\n -3.8743 -0.8285 1.6612 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.8700 -1.2825 0.2561 C 0 0 2 0 0 0 0 0 0 0 0 0\n -2.4932 -0.8740 -0.4192 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.9912 0.4794 -0.3458 N ... |
CHEMBL857::en2_A7:S;A10:S;A15:S | CHEMBL857 | 2 | 2 | 51,669 | [
"\n RDKit 3D\n\n 32 33 0 0 0 0 0 0 0 0999 V2000\n 4.5943 -1.8327 0.6760 O 0 0 0 0 0 0 0 0 0 0 0 0\n 4.5724 -0.8724 0.4833 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.6322 0.2018 0.5357 O 0 0 0 0 0 0 0 0 0 0 0 0\n 3.4275 -0.0102 0.0042 C ... |
CHEMBL885::en1_A6:R;A9:R | CHEMBL885 | 1 | 2 | 51,671 | [
"\n RDKit 3D\n\n 26 27 0 0 0 0 0 0 0 0999 V2000\n -4.9178 0.1838 -0.7939 N 0 0 0 0 0 0 0 0 0 0 0 0\n -3.5030 -0.0361 -0.5082 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.8672 1.2990 -0.1932 N 0 0 0 0 0 0 0 0 0 0 0 0\n -1.4622 1.3401 0.0207 C ... |
CHEMBL8759::en2_A1:R;A7:S;A8:R;A12:R | CHEMBL8759 | 2 | 1 | 51,673 | [
"\n RDKit 3D\n\n 24 25 0 0 0 0 0 0 0 0999 V2000\n -0.8639 -0.4725 1.9868 N 0 0 0 0 0 0 0 0 0 0 0 0\n -1.0204 -0.2673 0.7193 C 0 0 2 0 0 0 0 0 0 0 0 0\n -2.2580 0.8135 0.6010 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.7725 1.2139 1.5462 O ... |
CHEMBL857::en0_A7:S;A10:R;A15:S | CHEMBL857 | 0 | 3 | 51,674 | [
"\n RDKit 3D\n\n 32 33 0 0 0 0 0 0 0 0999 V2000\n 4.0316 1.6249 0.7622 O 0 0 0 0 0 0 0 0 0 0 0 0\n 4.2503 0.4020 0.2566 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.1455 0.4943 -0.7634 O 0 0 0 0 0 0 0 0 0 0 0 0\n 3.6275 -0.7066 0.5156 C ... |
CHEMBL8809::en0_A6:R | CHEMBL8809 | 0 | 2 | 51,677 | [
"\n RDKit 3D\n\n 42 43 0 0 0 0 0 0 0 0999 V2000\n -4.1105 -0.9984 -2.2503 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.5177 -0.9816 -1.9448 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.0914 -0.1170 -0.7103 N 0 0 0 0 0 0 0 0 0 0 0 0\n -2.4721 1.2057 -0.5125 C ... |
CHEMBL857::en3_A7:R;A10:S;A15:S | CHEMBL857 | 3 | 2 | 51,679 | [
"\n RDKit 3D\n\n 32 33 0 0 0 0 0 0 0 0999 V2000\n 5.5359 -0.5199 1.2304 O 0 0 0 0 0 0 0 0 0 0 0 0\n 4.7934 -0.1535 0.6755 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.0281 1.2800 0.1453 O 0 0 0 0 0 0 0 0 0 0 0 0\n 3.5358 -0.5006 0.3308 C ... |
CHEMBL885::en2_A6:S;A9:S | CHEMBL885 | 2 | 2 | 51,681 | [
"\n RDKit 3D\n\n 26 27 0 0 0 0 0 0 0 0999 V2000\n 4.1987 1.4313 -0.4146 N 0 0 0 0 0 0 0 0 0 0 0 0\n 3.0638 0.7083 -0.1650 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.0605 1.7210 -0.0397 N 0 0 0 0 0 0 0 0 0 0 0 0\n 0.8902 1.2391 0.0971 C ... |
CHEMBL887::en1_A4:S | CHEMBL887 | 1 | 2 | 51,683 | [
"\n RDKit 3D\n\n 26 27 0 0 0 0 0 0 0 0999 V2000\n 2.1114 1.2964 1.7368 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.3335 0.4055 0.8751 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.5477 -0.2324 -0.2923 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.5733 -1.2623 -0.4014 N ... |
CHEMBL887::en0_A4:R | CHEMBL887 | 0 | 2 | 51,685 | [
"\n RDKit 3D\n\n 26 27 0 0 0 0 0 0 0 0999 V2000\n 4.0814 0.9538 0.5227 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.2133 1.0969 -0.0077 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.0525 1.7143 -0.7437 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.3374 0.5152 -1.0990 N ... |
CHEMBL8759::en0_A1:R;A7:S;A8:S;A12:R | CHEMBL8759 | 0 | 1 | 51,687 | [
"\n RDKit 3D\n\n 24 25 0 0 0 0 0 0 0 0999 V2000\n -0.3964 0.8919 1.5739 N 0 0 0 0 0 0 0 0 0 0 0 0\n -0.8421 0.0806 0.4758 C 0 0 2 0 0 0 0 0 0 0 0 0\n -2.3239 0.5301 0.3507 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.9172 0.9949 1.2047 O ... |
CHEMBL846::en1_A9:S;A11:S;A12:R;A23:R;A25:S;A28:S | CHEMBL846 | 1 | 1 | 51,688 | [
"\n RDKit 3D\n\n 74 76 0 0 0 0 0 0 0 0999 V2000\n 6.5747 -0.8952 0.3549 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.4104 0.0564 -0.1665 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.0768 0.7645 -0.3950 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.2295 0.5930 0.5644 C ... |
CHEMBL87992::en0_A4:R | CHEMBL87992 | 0 | 1 | 51,689 | [
"\n RDKit 3D\n\n 38 40 0 0 0 0 0 0 0 0999 V2000\n 4.5961 0.3343 -0.3795 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.2332 -0.1666 -0.5354 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.8506 -0.7675 -1.3221 O 0 0 0 0 0 0 0 0 0 0 0 0\n 2.5512 0.7879 0.2017 O ... |
CHEMBL885::en0_A6:S;A9:R | CHEMBL885 | 0 | 2 | 51,690 | [
"\n RDKit 3D\n\n 26 27 0 0 0 0 0 0 0 0999 V2000\n 3.9132 1.4492 -0.6986 N 0 0 0 0 0 0 0 0 0 0 0 0\n 2.8684 0.6202 -0.2611 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.9185 0.7914 -1.1457 N 0 0 0 0 0 0 0 0 0 0 0 0\n 0.8361 0.1376 -0.9114 C ... |
CHEMBL8514::en0_A4:S;A10:R;A25:S | CHEMBL8514 | 0 | 1 | 51,692 | [
"\n RDKit 3D\n\n 58 62 0 0 0 0 0 0 0 0999 V2000\n -4.2265 1.2290 -1.4815 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.3460 0.3840 -0.0050 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.3765 1.4072 0.7627 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.7987 -0.8465 -0.2388 C ... |
CHEMBL87992::en1_A4:S | CHEMBL87992 | 1 | 1 | 51,693 | [
"\n RDKit 3D\n\n 38 40 0 0 0 0 0 0 0 0999 V2000\n 4.4950 1.1628 0.9441 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.5613 0.0208 0.4706 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.8476 -0.7670 -0.1431 O 0 0 0 0 0 0 0 0 0 0 0 0\n 2.4352 0.6408 0.6988 O ... |
CHEMBL87728::en3_A4:R;A8:S | CHEMBL87728 | 3 | 5 | 51,694 | [
"\n RDKit 3D\n\n 62 64 0 0 0 0 0 0 0 0999 V2000\n -5.0079 -2.0733 2.5673 O 0 0 0 0 0 0 0 0 0 0 0 0\n -5.9161 -1.5952 2.6027 C 0 0 0 0 0 0 0 0 0 0 0 0\n -7.0953 -1.8435 2.8986 O 0 0 0 0 0 0 0 0 0 0 0 0\n -5.8365 0.0301 2.1623 C ... |
CHEMBL8514::en1_A4:R;A10:R;A25:S | CHEMBL8514 | 1 | 1 | 51,699 | [
"\n RDKit 3D\n\n 58 62 0 0 0 0 0 0 0 0999 V2000\n -5.2518 1.3213 -0.2980 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.4486 -0.0886 0.4168 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.9858 -1.1319 -0.2606 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.6880 0.0203 1.9041 C ... |
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