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 |
|---|---|---|---|---|---|
CHEMBL1688852::en4_A2:S;A5:S;A18:S;A23:R;A25:R;A29:S;A34:S;A35:S;A37:S | CHEMBL1688852 | 4 | 7 | 9,224 | [
"\n RDKit 3D\n\n 91 93 0 0 0 0 0 0 0 0999 V2000\n -2.3834 4.4470 2.1162 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.2475 3.5629 1.6163 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.2821 2.2570 1.5041 C 0 0 2 0 0 0 0 0 0 0 0 0\n -3.1798 1.6751 2.9279 C ... |
CHEMBL1697845::en0_A2:S;A6:R;A7:R;A16:R;A17:R;A20:S | CHEMBL1697845 | 0 | 1 | 9,231 | [
"\n RDKit 3D\n\n 52 55 0 0 0 0 0 0 0 0999 V2000\n -3.7653 1.8376 -1.5825 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.5320 0.9727 -0.1101 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.1870 -0.3263 -0.1466 C 0 0 2 0 0 0 0 0 0 0 0 0\n -4.0748 -1.0163 -0.9565 O ... |
CHEMBL1697796::en0_A1:S;A4:R;A5:S;A14:R;A16:S;A19:S | CHEMBL1697796 | 0 | 3 | 9,232 | [
"\n RDKit 3D\n\n 64 68 0 0 0 0 0 0 0 0999 V2000\n 0.4668 -1.5544 -0.0286 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.3273 -0.2468 0.2408 C 0 0 2 0 0 0 0 0 0 0 0 0\n -0.2658 0.2729 1.6106 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.6784 0.5735 1.5065 C ... |
CHEMBL1697796::en2_A1:S;A4:S;A5:S;A14:R;A16:S;A19:S | CHEMBL1697796 | 2 | 3 | 9,235 | [
"\n RDKit 3D\n\n 64 68 0 0 0 0 0 0 0 0999 V2000\n 0.3534 1.6745 0.7178 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.3148 0.0895 0.1925 C 0 0 2 0 0 0 0 0 0 0 0 0\n -0.0393 0.4083 -1.2877 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.4083 0.8328 -1.4297 C ... |
CHEMBL1697788::en1_A8:R;A14:R;A17:R;A18:S;A27:S;A29:S;A31:R;A34:S | CHEMBL1697788 | 1 | 1 | 9,238 | [
"\n RDKit 3D\n\n 73 76 0 0 0 0 0 0 0 0999 V2000\n 7.7047 2.6202 0.0991 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.2773 2.5306 0.0938 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.6098 1.6101 0.7620 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.1964 0.5384 1.1095 O ... |
CHEMBL1697844::en0_A4:S;A6:R;A18:R;A28:R | CHEMBL1697844 | 0 | 6 | 9,239 | [
"\n RDKit 3D\n\n 68 72 0 0 0 0 0 0 0 0999 V2000\n 1.4816 -3.1039 0.9156 O 0 0 0 0 0 0 0 0 0 0 0 0\n 1.1288 -3.0749 -0.0812 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.8257 -1.6376 -0.5208 O 0 0 0 0 0 0 0 0 0 0 0 0\n 1.0514 -0.5964 0.3785 C ... |
CHEMBL1697832::en3_A1:S;A11:R;A12:S;A13:R;A16:R;A18:R;A21:R | CHEMBL1697832 | 3 | 1 | 9,245 | [
"\n RDKit 3D\n\n 52 55 0 0 0 0 0 0 0 0999 V2000\n 3.3015 1.5982 -0.0804 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.7129 0.0099 0.0584 C 0 0 1 0 0 0 0 0 0 0 0 0\n 3.4902 -0.6044 -0.9402 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.4287 -1.6062 -0.6088 C ... |
CHEMBL1697795::en0_A15:R;A18:R;A19:R;A28:R;A30:R;A33:S | CHEMBL1697795 | 0 | 6 | 9,246 | [
"\n RDKit 3D\n\n 83 86 0 0 0 0 0 0 0 0999 V2000\n 11.8376 -2.2012 -0.3639 C 0 0 0 0 0 0 0 0 0 0 0 0\n 10.5003 -1.9182 -0.0090 C 0 0 0 0 0 0 0 0 0 0 0 0\n 10.2674 -0.3481 -0.6720 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.9028 0.0865 -0.5397 C ... |
CHEMBL1697845::en1_A2:R;A6:R;A7:R;A16:R;A17:R;A20:S | CHEMBL1697845 | 1 | 1 | 9,252 | [
"\n RDKit 3D\n\n 52 55 0 0 0 0 0 0 0 0999 V2000\n -5.1520 0.9560 1.0734 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.0889 -0.2145 0.5196 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.7178 0.6661 0.1434 C 0 0 1 0 0 0 0 0 0 0 0 0\n -2.8633 1.6488 -0.8097 O ... |
CHEMBL1697832::en1_A1:S;A11:S;A12:S;A13:R;A16:R;A18:R;A21:R | CHEMBL1697832 | 1 | 1 | 9,253 | [
"\n RDKit 3D\n\n 52 55 0 0 0 0 0 0 0 0999 V2000\n 2.9748 2.1470 -0.1198 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.5683 0.4814 -0.0775 C 0 0 1 0 0 0 0 0 0 0 0 0\n 3.1375 0.1545 -1.3698 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.4150 -0.4667 -1.4525 C ... |
CHEMBL1697832::en4_A1:R;A11:S;A12:R;A13:R;A16:R;A18:R;A21:R | CHEMBL1697832 | 4 | 1 | 9,254 | [
"\n RDKit 3D\n\n 52 55 0 0 0 0 0 0 0 0999 V2000\n -3.6521 -1.4289 -1.0502 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.7385 -0.6648 -0.0555 C 0 0 2 0 0 0 0 0 0 0 0 0\n -3.4662 -0.3768 1.2266 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.0878 0.6463 1.6141 C ... |
CHEMBL1697845::en4_A2:S;A6:R;A7:S;A16:R;A17:R;A20:S | CHEMBL1697845 | 4 | 1 | 9,255 | [
"\n RDKit 3D\n\n 52 55 0 0 0 0 0 0 0 0999 V2000\n 4.5845 1.6550 -0.8912 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.2197 1.2667 -0.3499 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.0327 0.1920 0.4593 C 0 0 2 0 0 0 0 0 0 0 0 0\n 4.1076 0.0603 1.4466 O ... |
CHEMBL1697845::en2_A2:S;A6:S;A7:R;A16:R;A17:R;A20:S | CHEMBL1697845 | 2 | 1 | 9,256 | [
"\n RDKit 3D\n\n 52 55 0 0 0 0 0 0 0 0999 V2000\n 4.7322 1.0898 1.0581 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.3362 0.5295 1.1829 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.0122 -0.3896 0.1964 C 0 0 2 0 0 0 0 0 0 0 0 0\n 4.0488 -1.4526 0.3618 O ... |
CHEMBL169::en3_A1:S;A2:S;A6:S;A12:S;A17:R;A18:S;A22:S;A27:R;A30:S;A32:S | CHEMBL169 | 3 | 1 | 9,257 | [
"\n RDKit 3D\n\n 81 85 0 0 0 0 0 0 0 0999 V2000\n -4.1236 0.6545 -2.2959 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.1416 0.5499 -0.6710 C 0 0 1 0 0 0 0 0 0 0 0 0\n -5.4928 0.1669 -0.1898 C 0 0 1 0 0 0 0 0 0 0 0 0\n -5.8559 -1.0902 -0.9698 C ... |
CHEMBL1697783::en1_A1:S;A3:S;A4:S;A5:R;A8:R;A10:R;A13:R;A37:S | CHEMBL1697783 | 1 | 11 | 9,258 | [
"\n RDKit 3D\n\n 94 97 0 0 0 0 0 0 0 0999 V2000\n -8.5021 0.4078 -1.8020 C 0 0 0 0 0 0 0 0 0 0 0 0\n -7.5421 -1.0127 -1.3957 C 0 0 1 0 0 0 0 0 0 0 0 0\n -6.0373 -0.5591 -1.8090 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.0428 -0.5847 -0.5843 C ... |
CHEMBL1697844::en1_A4:R;A6:R;A18:R;A28:R | CHEMBL1697844 | 1 | 5 | 9,269 | [
"\n RDKit 3D\n\n 68 72 0 0 0 0 0 0 0 0999 V2000\n 4.2911 -1.0424 0.4123 O 0 0 0 0 0 0 0 0 0 0 0 0\n 4.6759 -0.0993 0.7779 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.1604 1.1868 0.1784 O 0 0 0 0 0 0 0 0 0 0 0 0\n 3.2384 0.9092 -0.7938 C ... |
CHEMBL1697796::en4_A1:S;A4:R;A5:R;A14:R;A16:S;A19:S | CHEMBL1697796 | 4 | 4 | 9,274 | [
"\n RDKit 3D\n\n 64 68 0 0 0 0 0 0 0 0999 V2000\n 0.3216 0.7476 -1.9456 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.3562 -0.0557 -0.4363 C 0 0 2 0 0 0 0 0 0 0 0 0\n -0.3167 -1.2039 -0.4725 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.6569 -1.1724 0.0944 C ... |
CHEMBL1697844::en2_A4:S;A6:S;A18:R;A28:R | CHEMBL1697844 | 2 | 6 | 9,278 | [
"\n RDKit 3D\n\n 68 72 0 0 0 0 0 0 0 0999 V2000\n -3.1434 3.0114 0.2253 O 0 0 0 0 0 0 0 0 0 0 0 0\n -2.3389 2.8965 -0.6345 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.8492 2.0475 -1.3203 O 0 0 0 0 0 0 0 0 0 0 0 0\n -2.0707 0.7366 -0.7852 C ... |
CHEMBL1697832::en0_A1:R;A11:S;A12:S;A13:R;A16:R;A18:R;A21:R | CHEMBL1697832 | 0 | 1 | 9,284 | [
"\n RDKit 3D\n\n 52 55 0 0 0 0 0 0 0 0999 V2000\n -3.3229 -0.2729 1.4933 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.8097 0.1896 0.2683 C 0 0 2 0 0 0 0 0 0 0 0 0\n -3.3139 1.8040 0.3135 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.2449 2.2055 -0.4292 C ... |
CHEMBL1697788::en4_A8:S;A14:R;A17:S;A18:S;A27:S;A29:S;A31:R;A34:S | CHEMBL1697788 | 4 | 1 | 9,285 | [
"\n RDKit 3D\n\n 73 76 0 0 0 0 0 0 0 0999 V2000\n -5.4372 0.9178 1.3540 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.5968 1.4663 0.1444 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.1912 2.1084 -0.3981 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.5458 3.0761 -0.1177 O ... |
CHEMBL1700858::en2_A13:S;A24:R | CHEMBL1700858 | 2 | 2 | 9,286 | [
"\n RDKit 3D\n\n 45 47 0 0 0 0 0 0 0 0999 V2000\n -6.8672 -2.7268 0.2072 C 0 0 0 0 0 0 0 0 0 0 0 0\n -6.0043 -2.0148 -0.5990 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.5866 -2.0802 -1.7070 O 0 0 0 0 0 0 0 0 0 0 0 0\n -5.6930 -0.6439 -0.0313 O ... |
CHEMBL1697844::en3_A4:R;A6:S;A18:R;A28:R | CHEMBL1697844 | 3 | 4 | 9,288 | [
"\n RDKit 3D\n\n 68 72 0 0 0 0 0 0 0 0999 V2000\n 0.7042 -3.6282 -0.7944 O 0 0 0 0 0 0 0 0 0 0 0 0\n -0.3494 -3.6457 -0.3479 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.0553 -2.3598 -0.6939 O 0 0 0 0 0 0 0 0 0 0 0 0\n -0.3283 -1.3551 -1.4164 C ... |
CHEMBL1698011::en0_A4:R;A7:R;A8:S;A21:S | CHEMBL1698011 | 0 | 1 | 9,292 | [
"\n RDKit 3D\n\n 47 50 0 0 0 0 0 0 0 0999 V2000\n 5.1676 -1.3355 -2.4655 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.7033 -0.7767 -1.1792 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.3090 0.3096 -0.5915 O 0 0 0 0 0 0 0 0 0 0 0 0\n 3.5819 -1.0214 -0.8970 O ... |
CHEMBL1697832::en2_A1:R;A11:R;A12:S;A13:R;A16:R;A18:R;A21:R | CHEMBL1697832 | 2 | 1 | 9,293 | [
"\n RDKit 3D\n\n 52 55 0 0 0 0 0 0 0 0999 V2000\n -2.9381 -0.8662 1.7374 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.7892 -0.0201 0.7032 C 0 0 2 0 0 0 0 0 0 0 0 0\n -3.3966 1.4491 1.2179 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.5020 1.8664 0.8288 C ... |
CHEMBL1698011::en1_A4:S;A7:R;A8:S;A21:S | CHEMBL1698011 | 1 | 1 | 9,294 | [
"\n RDKit 3D\n\n 47 50 0 0 0 0 0 0 0 0999 V2000\n 5.7926 -0.0298 -0.4020 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.7266 -1.1453 0.0122 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.8321 -2.1256 0.0916 O 0 0 0 0 0 0 0 0 0 0 0 0\n 3.7163 -0.2666 0.1854 O ... |
CHEMBL1698011::en2_A4:R;A7:S;A8:S;A21:S | CHEMBL1698011 | 2 | 1 | 9,295 | [
"\n RDKit 3D\n\n 47 50 0 0 0 0 0 0 0 0999 V2000\n 4.1782 2.5996 -1.1922 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.9942 1.4364 0.0366 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.2909 1.8418 1.1880 O 0 0 0 0 0 0 0 0 0 0 0 0\n 3.5327 0.5052 -0.4375 O ... |
CHEMBL1697795::en1_A15:S;A18:R;A19:R;A28:R;A30:R;A33:S | CHEMBL1697795 | 1 | 6 | 9,296 | [
"\n RDKit 3D\n\n 83 86 0 0 0 0 0 0 0 0999 V2000\n 10.8693 1.3900 -0.6399 C 0 0 0 0 0 0 0 0 0 0 0 0\n 11.0427 -0.2018 -1.1433 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.9420 -0.9170 -0.7078 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.6311 -0.4873 -1.1541 C ... |
CHEMBL1697844::en4_A4:S;A6:R;A18:S;A28:R | CHEMBL1697844 | 4 | 6 | 9,302 | [
"\n RDKit 3D\n\n 68 72 0 0 0 0 0 0 0 0999 V2000\n 2.3085 2.1169 2.1364 O 0 0 0 0 0 0 0 0 0 0 0 0\n 2.7188 1.9904 1.0795 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.8702 2.2648 0.0594 O 0 0 0 0 0 0 0 0 0 0 0 0\n 0.5787 2.0824 0.3695 C ... |
CHEMBL1697794::en4_A13:R;A16:R;A17:S;A27:R;A30:S | CHEMBL1697794 | 4 | 4 | 9,308 | [
"\n RDKit 3D\n\n 76 79 0 0 0 0 0 0 0 0999 V2000\n 4.5562 2.3636 1.8018 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.1543 2.3408 1.7977 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.8682 1.4626 0.9863 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.9335 0.0628 1.6695 C ... |
CHEMBL1700858::en0_A13:S;A24:S | CHEMBL1700858 | 0 | 2 | 9,312 | [
"\n RDKit 3D\n\n 45 47 0 0 0 0 0 0 0 0999 V2000\n -5.7423 -2.0783 1.8921 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.1075 -1.2562 1.0372 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.6070 -1.2735 -0.0473 O 0 0 0 0 0 0 0 0 0 0 0 0\n -5.0773 0.1614 1.5431 O ... |
CHEMBL1700858::en3_A13:R;A24:R | CHEMBL1700858 | 3 | 2 | 9,314 | [
"\n RDKit 3D\n\n 45 47 0 0 0 0 0 0 0 0999 V2000\n -7.1966 1.9450 -0.2001 C 0 0 0 0 0 0 0 0 0 0 0 0\n -6.1397 0.9267 -0.8987 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.7158 1.4114 -2.0075 O 0 0 0 0 0 0 0 0 0 0 0 0\n -5.6574 0.0086 -0.2313 O ... |
CHEMBL1716091::en0_A11:S | CHEMBL1716091 | 0 | 1 | 9,316 | [
"\n RDKit 3D\n\n 42 44 0 0 0 0 0 0 0 0999 V2000\n -3.6304 2.0074 1.2068 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.4280 0.3575 1.7798 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.9867 -0.3213 0.6442 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.8111 -1.1198 -0.0633 C ... |
CHEMBL1716091::en1_A11:R | CHEMBL1716091 | 1 | 1 | 9,317 | [
"\n RDKit 3D\n\n 42 44 0 0 0 0 0 0 0 0999 V2000\n -2.3397 -2.8079 -2.0495 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.0080 -1.6886 -1.7542 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.8749 -0.9974 -0.3437 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.7959 -1.2377 0.5752 C ... |
CHEMBL1698011::en4_A4:R;A7:R;A8:R;A21:S | CHEMBL1698011 | 4 | 1 | 9,318 | [
"\n RDKit 3D\n\n 47 50 0 0 0 0 0 0 0 0999 V2000\n 3.1483 2.1812 1.5087 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.3662 0.5485 1.1765 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.9666 -0.0948 1.7902 O 0 0 0 0 0 0 0 0 0 0 0 0\n 2.8802 0.5310 -0.0061 O ... |
CHEMBL1697845::en3_A2:R;A6:S;A7:R;A16:R;A17:R;A20:S | CHEMBL1697845 | 3 | 1 | 9,319 | [
"\n RDKit 3D\n\n 52 55 0 0 0 0 0 0 0 0999 V2000\n 4.0035 2.1151 0.5183 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.1486 0.5662 -0.0804 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.8487 0.3498 -0.7256 C 0 0 1 0 0 0 0 0 0 0 0 0\n 2.4193 1.3945 -1.5047 O ... |
CHEMBL169896::en1_A20:S | CHEMBL169896 | 1 | 5 | 9,320 | [
"\n RDKit 3D\n\n 61 65 0 0 0 0 0 0 0 0999 V2000\n 7.2176 -1.3084 3.7644 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.4795 -1.1853 2.6689 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.5608 -1.7097 1.6194 N 0 0 0 0 0 0 0 0 0 0 0 0\n 5.8716 -1.4151 0.5359 C ... |
CHEMBL1697795::en2_A15:R;A18:S;A19:R;A28:R;A30:R;A33:S | CHEMBL1697795 | 2 | 9 | 9,325 | [
"\n RDKit 3D\n\n 83 86 0 0 0 0 0 0 0 0999 V2000\n -11.5949 -1.4926 1.8255 C 0 0 0 0 0 0 0 0 0 0 0 0\n -10.2548 -0.8228 1.9614 C 0 0 0 0 0 0 0 0 0 0 0 0\n -9.7488 -0.2475 0.5513 C 0 0 0 0 0 0 0 0 0 0 0 0\n -8.4385 0.6255 0.5657 C ... |
CHEMBL1698011::en3_A4:S;A7:S;A8:S;A21:S | CHEMBL1698011 | 3 | 1 | 9,334 | [
"\n RDKit 3D\n\n 47 50 0 0 0 0 0 0 0 0999 V2000\n -5.7563 2.1966 0.9017 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.5989 0.9872 1.3224 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.1969 0.9197 2.4285 O 0 0 0 0 0 0 0 0 0 0 0 0\n -3.9940 0.6310 0.1972 O ... |
CHEMBL1697848::en0_A7:R;A17:R;A18:S;A27:R;A29:R;A30:R;A33:S | CHEMBL1697848 | 0 | 1 | 9,335 | [
"\n RDKit 3D\n\n 73 76 0 0 0 0 0 0 0 0999 V2000\n -3.7754 -3.8375 0.2056 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.6462 -2.8514 0.3737 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.4217 -1.7295 1.5553 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.0007 -1.0217 1.5295 C ... |
CHEMBL171679::en2_A4:S;A15:S | CHEMBL171679 | 2 | 2 | 9,336 | [
"\n RDKit 3D\n\n 39 39 0 0 0 0 0 0 0 0999 V2000\n -1.1266 4.1269 2.9389 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.2223 3.0316 1.9531 O 0 0 0 0 0 0 0 0 0 0 0 0\n -0.4507 2.1459 1.9596 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.4344 1.8334 2.8120 O ... |
CHEMBL1697796::en1_A1:R;A4:R;A5:S;A14:R;A16:S;A19:S | CHEMBL1697796 | 1 | 3 | 9,338 | [
"\n RDKit 3D\n\n 64 68 0 0 0 0 0 0 0 0999 V2000\n 0.5282 -1.5103 -0.8415 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.3530 -0.5616 0.2351 C 0 0 1 0 0 0 0 0 0 0 0 0\n -0.1251 0.9025 -0.5016 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.4750 0.6922 -0.9912 C ... |
CHEMBL1700858::en1_A13:R;A24:S | CHEMBL1700858 | 1 | 3 | 9,341 | [
"\n RDKit 3D\n\n 45 47 0 0 0 0 0 0 0 0999 V2000\n -6.6324 0.5960 2.4111 C 0 0 0 0 0 0 0 0 0 0 0 0\n -6.0751 0.1946 1.1038 C 0 0 0 0 0 0 0 0 0 0 0 0\n -6.6352 -0.1878 0.2409 O 0 0 0 0 0 0 0 0 0 0 0 0\n -4.7717 0.9719 0.9027 O ... |
CHEMBL169896::en0_A20:R | CHEMBL169896 | 0 | 8 | 9,344 | [
"\n RDKit 3D\n\n 61 65 0 0 0 0 0 0 0 0999 V2000\n 8.0323 -0.3626 2.8168 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.0553 -0.5164 1.8775 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.9941 -1.2313 0.9965 N 0 0 0 0 0 0 0 0 0 0 0 0\n 6.0987 -1.1817 0.0406 C ... |
CHEMBL171679::en3_A4:R;A15:S | CHEMBL171679 | 3 | 2 | 9,352 | [
"\n RDKit 3D\n\n 39 39 0 0 0 0 0 0 0 0999 V2000\n -1.2701 -1.1388 -3.6190 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.6000 -0.9671 -2.2697 O 0 0 0 0 0 0 0 0 0 0 0 0\n -1.2268 0.1851 -1.5747 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.1584 0.6674 -1.9464 O ... |
CHEMBL171679::en0_A4:S;A15:R | CHEMBL171679 | 0 | 4 | 9,354 | [
"\n RDKit 3D\n\n 39 39 0 0 0 0 0 0 0 0999 V2000\n -3.1646 3.5390 0.6260 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.2095 2.7673 -0.2412 O 0 0 0 0 0 0 0 0 0 0 0 0\n -1.2582 2.1464 0.2168 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.0253 1.8338 1.3753 O ... |
CHEMBL1697848::en1_A7:S;A17:R;A18:S;A27:R;A29:R;A30:R;A33:S | CHEMBL1697848 | 1 | 1 | 9,358 | [
"\n RDKit 3D\n\n 73 76 0 0 0 0 0 0 0 0999 V2000\n -7.4798 -3.0475 0.1062 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.9824 -3.7357 0.5159 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.1291 -2.4765 1.2893 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.7479 -1.2709 0.4297 C ... |
CHEMBL1697848::en3_A7:S;A17:S;A18:S;A27:R;A29:R;A30:R;A33:S | CHEMBL1697848 | 3 | 1 | 9,359 | [
"\n RDKit 3D\n\n 73 76 0 0 0 0 0 0 0 0999 V2000\n -7.0729 -1.5308 -3.6912 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.6470 -1.0543 -3.3119 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.8083 0.3013 -2.2830 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.4012 0.9516 -1.9522 C ... |
CHEMBL1697795::en3_A15:S;A18:S;A19:R;A28:R;A30:R;A33:S | CHEMBL1697795 | 3 | 9 | 9,360 | [
"\n RDKit 3D\n\n 83 86 0 0 0 0 0 0 0 0999 V2000\n 9.4550 2.3338 -0.4097 C 0 0 0 0 0 0 0 0 0 0 0 0\n 10.2277 0.9043 0.2747 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.2788 0.1401 0.9167 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.4751 -0.6210 -0.0968 C ... |
CHEMBL1721885::en2_A23:S | CHEMBL1721885 | 2 | 4 | 9,369 | [
"\n RDKit 3D\n\n 59 62 0 0 0 0 0 0 0 0999 V2000\n -1.5240 3.3604 -2.2036 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.7085 1.9045 -1.3720 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.9156 1.6858 -1.1344 N 0 0 0 0 0 0 0 0 0 0 0 0\n -2.7934 0.4466 -0.4707 C ... |
CHEMBL1721885::en0_A23:S | CHEMBL1721885 | 0 | 6 | 9,373 | [
"\n RDKit 3D\n\n 59 62 0 0 0 0 0 0 0 0999 V2000\n -0.8207 1.8259 -2.0174 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.3767 0.4235 -1.3403 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.6744 0.5713 -1.1186 N 0 0 0 0 0 0 0 0 0 0 0 0\n -2.9272 -0.7033 -0.6200 C ... |
CHEMBL1697848::en4_A7:R;A17:R;A18:R;A27:R;A29:R;A30:R;A33:S | CHEMBL1697848 | 4 | 1 | 9,379 | [
"\n RDKit 3D\n\n 73 76 0 0 0 0 0 0 0 0999 V2000\n 6.0786 -0.6632 2.4569 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.6871 -1.1624 2.7665 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.8368 0.2694 2.4409 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.4221 -0.0823 2.5602 C ... |
CHEMBL1727::en0_A9:S;A13:R;A21:S | CHEMBL1727 | 0 | 2 | 9,380 | [
"\n RDKit 3D\n\n 41 43 0 0 0 0 0 0 0 0999 V2000\n -4.9348 0.9863 -1.3479 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.6235 0.4318 -0.4829 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.3929 0.8647 0.8283 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.2154 1.5260 1.7602 C ... |
CHEMBL1721885::en3_A23:R | CHEMBL1721885 | 3 | 6 | 9,382 | [
"\n RDKit 3D\n\n 59 62 0 0 0 0 0 0 0 0999 V2000\n -0.3055 2.0119 -1.9001 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.5662 1.0824 -0.7750 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.9186 1.1432 -0.8611 N 0 0 0 0 0 0 0 0 0 0 0 0\n 2.4662 0.3829 0.2083 C ... |
CHEMBL1727::en1_A9:R;A13:R;A21:S | CHEMBL1727 | 1 | 2 | 9,388 | [
"\n RDKit 3D\n\n 41 43 0 0 0 0 0 0 0 0999 V2000\n -5.6047 -1.2628 -0.7788 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.2524 -0.7287 -0.4028 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.3911 -0.7089 0.6343 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.4289 -1.6522 1.7952 C ... |
CHEMBL1697854::en2_A21:R;A36:R;A38:S;A40:S;A42:S;A44:S | CHEMBL1697854 | 2 | 2 | 9,390 | [
"\n RDKit 3D\n\n 82 87 0 0 0 0 0 0 0 0999 V2000\n -8.7559 -3.2991 0.7782 C 0 0 0 0 0 0 0 0 0 0 0 0\n -7.2775 -3.3133 0.7820 O 0 0 0 0 0 0 0 0 0 0 0 0\n -6.4176 -4.1042 1.0940 C 0 0 0 0 0 0 0 0 0 0 0 0\n -6.7794 -5.3946 1.5151 C ... |
CHEMBL1727::en3_A9:R;A13:S;A21:S | CHEMBL1727 | 3 | 2 | 9,392 | [
"\n RDKit 3D\n\n 41 43 0 0 0 0 0 0 0 0999 V2000\n -5.8633 0.4542 -1.3158 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.3790 0.4583 -0.7168 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.4440 -0.3160 -0.6628 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.6667 -1.7770 -1.0188 C ... |
CHEMBL170::en0_A2:S;A7:R;A9:R;A10:R | CHEMBL170 | 0 | 2 | 9,394 | [
"\n RDKit 3D\n\n 48 51 0 0 0 0 0 0 0 0999 V2000\n -3.8954 3.3390 0.3819 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.9983 2.1245 0.2543 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.2942 0.9196 0.5772 C 0 0 2 0 0 0 0 0 0 0 0 0\n -2.1647 0.2607 1.5513 C ... |
CHEMBL1697854::en0_A21:R;A36:S;A38:S;A40:S;A42:S;A44:S | CHEMBL1697854 | 0 | 2 | 9,396 | [
"\n RDKit 3D\n\n 82 87 0 0 0 0 0 0 0 0999 V2000\n -8.8527 -0.8947 0.0097 C 0 0 0 0 0 0 0 0 0 0 0 0\n -7.3624 -1.1908 0.1524 O 0 0 0 0 0 0 0 0 0 0 0 0\n -6.7502 -1.9621 0.8430 C 0 0 0 0 0 0 0 0 0 0 0 0\n -7.3845 -2.9580 1.5586 C ... |
CHEMBL1727::en4_A9:S;A13:R;A21:R | CHEMBL1727 | 4 | 2 | 9,398 | [
"\n RDKit 3D\n\n 41 43 0 0 0 0 0 0 0 0999 V2000\n -5.4046 -0.8027 -1.5460 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.9551 -0.9958 -0.8240 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.3445 0.3308 -0.3559 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.8658 1.6672 -0.3681 C ... |
CHEMBL1727::en2_A9:S;A13:S;A21:S | CHEMBL1727 | 2 | 3 | 9,400 | [
"\n RDKit 3D\n\n 41 43 0 0 0 0 0 0 0 0999 V2000\n -5.6825 1.3104 -1.1417 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.3411 0.3629 -0.7327 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.7115 0.5815 0.4689 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.1225 1.2918 1.6503 C ... |
CHEMBL171679::en1_A4:R;A15:R | CHEMBL171679 | 1 | 4 | 9,403 | [
"\n RDKit 3D\n\n 39 39 0 0 0 0 0 0 0 0999 V2000\n -2.4817 3.4850 -3.5751 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.0017 2.6465 -2.2615 O 0 0 0 0 0 0 0 0 0 0 0 0\n -1.1565 1.8171 -2.3814 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.6646 1.3433 -3.4283 O ... |
CHEMBL1697848::en2_A7:R;A17:S;A18:S;A27:R;A29:R;A30:R;A33:S | CHEMBL1697848 | 2 | 1 | 9,407 | [
"\n RDKit 3D\n\n 73 76 0 0 0 0 0 0 0 0999 V2000\n 2.5664 3.6717 0.9089 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.8968 2.7161 0.5648 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.3588 3.2493 -0.8396 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.4322 2.7307 -1.8911 C ... |
CHEMBL1730::en0_A7:R;A23:R | CHEMBL1730 | 0 | 3 | 9,408 | [
"\n RDKit 3D\n\n 47 49 0 0 0 0 0 0 0 0999 V2000\n 6.9569 1.8185 -0.4238 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.9968 0.7469 0.0563 O 0 0 0 0 0 0 0 0 0 0 0 0\n 4.8702 1.6605 0.2466 N 0 0 0 0 0 0 0 0 0 0 0 0\n 3.9220 1.0058 0.6656 C ... |
CHEMBL1730::en1_A7:S;A23:R | CHEMBL1730 | 1 | 3 | 9,411 | [
"\n RDKit 3D\n\n 47 49 0 0 0 0 0 0 0 0999 V2000\n -4.6154 0.2846 -3.3208 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.8838 0.0784 -1.8485 O 0 0 0 0 0 0 0 0 0 0 0 0\n -3.7490 0.5577 -1.0642 N 0 0 0 0 0 0 0 0 0 0 0 0\n -3.8120 0.5017 0.1997 C ... |
CHEMBL1712170::en1_A10:R;A11:R;A15:S;A16:S;A22:R | CHEMBL1712170 | 1 | 1 | 9,414 | [
"\n RDKit 3D\n\n 46 50 0 0 0 0 0 0 0 0999 V2000\n 5.3281 0.3025 0.1890 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.6765 -0.5252 1.4715 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.4610 -0.8622 1.0981 O 0 0 0 0 0 0 0 0 0 0 0 0\n 2.4568 -0.0927 0.9451 C ... |
CHEMBL1712170::en0_A10:S;A11:R;A15:S;A16:S;A22:R | CHEMBL1712170 | 0 | 1 | 9,415 | [
"\n RDKit 3D\n\n 46 50 0 0 0 0 0 0 0 0999 V2000\n 5.7438 0.1440 1.2860 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.5455 0.7572 1.3407 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.5239 0.0922 1.0001 O 0 0 0 0 0 0 0 0 0 0 0 0\n 2.3364 0.5427 0.9430 C ... |
CHEMBL170::en2_A2:S;A7:S;A9:R;A10:R | CHEMBL170 | 2 | 3 | 9,416 | [
"\n RDKit 3D\n\n 48 51 0 0 0 0 0 0 0 0999 V2000\n -4.4840 1.8727 0.9368 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.4133 1.4397 0.1918 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.4640 0.4795 0.2830 C 0 0 2 0 0 0 0 0 0 0 0 0\n -0.8864 0.8352 0.1572 C ... |
CHEMBL1729883::en1_A3:S;A5:S;A7:R;A9:R;A11:S | CHEMBL1729883 | 1 | 1 | 9,419 | [
"\n RDKit 3D\n\n 24 24 0 0 0 0 0 0 0 0999 V2000\n 3.1282 0.0971 -0.5510 N 0 0 0 0 0 0 0 0 0 0 0 0\n 2.3485 0.2346 0.5226 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.7040 0.7577 1.6456 O 0 0 0 0 0 0 0 0 0 0 0 0\n 1.0072 0.4181 0.0297 C ... |
CHEMBL1721885::en1_A23:R | CHEMBL1721885 | 1 | 5 | 9,420 | [
"\n RDKit 3D\n\n 59 62 0 0 0 0 0 0 0 0999 V2000\n 1.7172 -0.5122 2.8393 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.8706 -0.4388 1.4898 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.0495 0.0839 0.8580 N 0 0 0 0 0 0 0 0 0 0 0 0\n 2.9105 0.2515 -0.4892 C ... |
CHEMBL1730::en2_A7:R;A23:S | CHEMBL1730 | 2 | 2 | 9,425 | [
"\n RDKit 3D\n\n 47 49 0 0 0 0 0 0 0 0999 V2000\n -7.4047 0.8529 -2.3743 C 0 0 0 0 0 0 0 0 0 0 0 0\n -6.3909 0.0852 -1.3578 O 0 0 0 0 0 0 0 0 0 0 0 0\n -5.0905 0.6832 -1.6889 N 0 0 0 0 0 0 0 0 0 0 0 0\n -4.0010 0.1563 -1.0779 C ... |
CHEMBL1712170::en3_A10:R;A11:S;A15:S;A16:S;A22:R | CHEMBL1712170 | 3 | 1 | 9,427 | [
"\n RDKit 3D\n\n 46 50 0 0 0 0 0 0 0 0999 V2000\n 5.3212 0.3143 -0.7535 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.8177 0.5095 0.7032 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.6140 0.0931 0.9603 O 0 0 0 0 0 0 0 0 0 0 0 0\n 2.5592 0.5385 0.3781 C ... |
CHEMBL1729883::en2_A3:R;A5:R;A7:R;A9:R;A11:S | CHEMBL1729883 | 2 | 1 | 9,428 | [
"\n RDKit 3D\n\n 24 24 0 0 0 0 0 0 0 0999 V2000\n 2.3158 -0.7340 -0.6191 N 0 0 0 0 0 0 0 0 0 0 0 0\n 1.7450 0.2312 -0.4576 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.8933 1.3272 -1.2939 O 0 0 0 0 0 0 0 0 0 0 0 0\n 0.9942 0.5746 0.8006 C ... |
CHEMBL1697854::en1_A21:S;A36:S;A38:S;A40:S;A42:S;A44:S | CHEMBL1697854 | 1 | 1 | 9,429 | [
"\n RDKit 3D\n\n 82 87 0 0 0 0 0 0 0 0999 V2000\n -8.0988 -1.5861 -1.5076 C 0 0 0 0 0 0 0 0 0 0 0 0\n -6.6248 -1.7830 -1.1625 O 0 0 0 0 0 0 0 0 0 0 0 0\n -6.0939 -2.2903 -0.1536 C 0 0 0 0 0 0 0 0 0 0 0 0\n -6.7948 -3.1068 0.6947 C ... |
CHEMBL1729883::en4_A3:R;A5:S;A7:S;A9:R;A11:S | CHEMBL1729883 | 4 | 1 | 9,430 | [
"\n RDKit 3D\n\n 24 24 0 0 0 0 0 0 0 0999 V2000\n 3.0033 -0.0719 -0.1273 N 0 0 0 0 0 0 0 0 0 0 0 0\n 2.1103 -1.1205 -0.3697 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.3092 -1.9129 -1.0096 O 0 0 0 0 0 0 0 0 0 0 0 0\n 0.8225 -0.6219 0.2078 C ... |
CHEMBL1697854::en3_A21:S;A36:R;A38:S;A40:S;A42:S;A44:S | CHEMBL1697854 | 3 | 1 | 9,431 | [
"\n RDKit 3D\n\n 82 87 0 0 0 0 0 0 0 0999 V2000\n -8.2738 -3.9783 1.5646 C 0 0 0 0 0 0 0 0 0 0 0 0\n -6.9949 -3.5767 1.2198 O 0 0 0 0 0 0 0 0 0 0 0 0\n -6.4383 -3.7234 0.0351 C 0 0 0 0 0 0 0 0 0 0 0 0\n -6.9264 -4.7246 -0.8014 C ... |
CHEMBL1729883::en0_A3:R;A5:S;A7:R;A9:R;A11:S | CHEMBL1729883 | 0 | 1 | 9,432 | [
"\n RDKit 3D\n\n 24 24 0 0 0 0 0 0 0 0999 V2000\n -2.7585 0.8318 1.3557 N 0 0 0 0 0 0 0 0 0 0 0 0\n -2.5913 0.4015 0.1454 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.3880 0.9708 -0.6794 O 0 0 0 0 0 0 0 0 0 0 0 0\n -1.2118 -0.1681 -0.2824 C ... |
CHEMBL1697795::en4_A15:R;A18:R;A19:S;A28:R;A30:R;A33:S | CHEMBL1697795 | 4 | 8 | 9,433 | [
"\n RDKit 3D\n\n 83 86 0 0 0 0 0 0 0 0999 V2000\n 9.7320 3.0844 -0.0249 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.4889 1.5320 0.6941 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.5444 0.6373 -0.3581 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.4824 -0.8032 0.2295 C ... |
CHEMBL1730::en3_A7:S;A23:S | CHEMBL1730 | 3 | 4 | 9,441 | [
"\n RDKit 3D\n\n 47 49 0 0 0 0 0 0 0 0999 V2000\n -2.5915 -1.3919 2.9229 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.4378 -0.9427 2.1880 O 0 0 0 0 0 0 0 0 0 0 0 0\n -2.8162 -0.3604 1.0043 N 0 0 0 0 0 0 0 0 0 0 0 0\n -3.4315 0.1896 0.0988 C ... |
CHEMBL1730::en4_A7:R;A23:R | CHEMBL1730 | 4 | 4 | 9,445 | [
"\n RDKit 3D\n\n 47 49 0 0 0 0 0 0 0 0999 V2000\n 3.2246 2.1388 -1.5052 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.6585 0.6863 -1.3164 O 0 0 0 0 0 0 0 0 0 0 0 0\n 3.5808 -0.1139 -1.5725 N 0 0 0 0 0 0 0 0 0 0 0 0\n 3.2939 -1.3733 -1.5218 C ... |
CHEMBL1697854::en4_A21:R;A36:S;A38:R;A40:S;A42:S;A44:S | CHEMBL1697854 | 4 | 2 | 9,449 | [
"\n RDKit 3D\n\n 82 87 0 0 0 0 0 0 0 0999 V2000\n -8.1659 -3.4861 -2.4269 C 0 0 0 0 0 0 0 0 0 0 0 0\n -6.8189 -3.4095 -1.7594 O 0 0 0 0 0 0 0 0 0 0 0 0\n -6.2443 -4.0609 -0.8968 C 0 0 0 0 0 0 0 0 0 0 0 0\n -6.7757 -5.2932 -0.5241 C ... |
CHEMBL1738::en1_A1:S | CHEMBL1738 | 1 | 3 | 9,451 | [
"\n RDKit 3D\n\n 35 36 0 0 0 0 0 0 0 0999 V2000\n -0.4887 -1.1059 1.6056 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.5009 -0.2984 0.5580 C 0 0 1 0 0 0 0 0 0 0 0 0\n 0.6351 -0.2275 -0.4836 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.0006 0.3462 -0.1737 N ... |
CHEMBL1738::en0_A1:R | CHEMBL1738 | 0 | 3 | 9,454 | [
"\n RDKit 3D\n\n 35 36 0 0 0 0 0 0 0 0999 V2000\n 0.2702 -0.9581 -1.7300 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.3689 -0.6891 -0.1681 C 0 0 2 0 0 0 0 0 0 0 0 0\n -0.2507 0.8848 -0.0405 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.6199 0.6667 -0.0490 N ... |
CHEMBL1729883::en3_A3:S;A5:R;A7:R;A9:R;A11:S | CHEMBL1729883 | 3 | 1 | 9,457 | [
"\n RDKit 3D\n\n 24 24 0 0 0 0 0 0 0 0999 V2000\n 2.8920 -0.8441 0.1554 N 0 0 0 0 0 0 0 0 0 0 0 0\n 2.3317 0.1255 0.1801 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.8703 1.4196 0.4284 O 0 0 0 0 0 0 0 0 0 0 0 0\n 0.9877 0.1995 -0.2669 C ... |
CHEMBL17313::en0_A6:S;A15:R | CHEMBL17313 | 0 | 4 | 9,458 | [
"\n RDKit 3D\n\n 61 63 0 0 0 0 0 0 0 0999 V2000\n 5.5946 3.5029 -1.3332 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.1151 2.4307 -0.1213 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.4190 1.5342 -0.6596 O 0 0 0 0 0 0 0 0 0 0 0 0\n 5.2101 0.4019 -0.9821 C ... |
CHEMBL17313::en1_A6:R;A15:R | CHEMBL17313 | 1 | 5 | 9,462 | [
"\n RDKit 3D\n\n 61 63 0 0 0 0 0 0 0 0999 V2000\n -7.1975 -1.4831 -0.8233 C 0 0 0 0 0 0 0 0 0 0 0 0\n -6.5608 -1.3586 -2.1010 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.3800 -0.2994 -2.0198 O 0 0 0 0 0 0 0 0 0 0 0 0\n -4.1055 -0.9303 -1.9114 C ... |
CHEMBL170::en1_A2:R;A7:R;A9:R;A10:R | CHEMBL170 | 1 | 2 | 9,467 | [
"\n RDKit 3D\n\n 48 51 0 0 0 0 0 0 0 0999 V2000\n 4.3147 2.7393 1.2596 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.1782 1.3437 0.8563 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.8530 1.0272 0.5182 C 0 0 1 0 0 0 0 0 0 0 0 0\n 2.8352 0.4918 -0.9463 C ... |
CHEMBL1705373::en2_A5:S;A7:S;A10:R;A12:S;A14:S;A32:R | CHEMBL1705373 | 2 | 2 | 9,469 | [
"\n RDKit 3D\n\n 72 75 0 0 0 0 0 0 0 0999 V2000\n 0.0285 -2.7176 -2.9820 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.8511 -1.8792 -2.2644 O 0 0 0 0 0 0 0 0 0 0 0 0\n 0.3788 -0.9525 -1.2227 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.3396 0.0143 -0.7661 C ... |
CHEMBL1705373::en1_A5:R;A7:R;A10:R;A12:S;A14:S;A32:R | CHEMBL1705373 | 1 | 2 | 9,471 | [
"\n RDKit 3D\n\n 72 75 0 0 0 0 0 0 0 0999 V2000\n 1.7907 -3.2311 0.5374 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.0932 -2.0284 0.5574 O 0 0 0 0 0 0 0 0 0 0 0 0\n 1.1556 -1.0596 -0.0639 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.6231 -0.2565 -1.1219 C ... |
CHEMBL17350::en2_A1:R;A2:S | CHEMBL17350 | 2 | 1 | 9,473 | [
"\n RDKit 3D\n\n 49 51 0 0 0 0 0 0 0 0999 V2000\n -2.3887 1.5630 0.5724 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.5584 0.1453 0.1411 C 0 0 2 0 0 0 0 0 0 0 0 0\n -2.2939 -0.9244 0.5711 C 0 0 1 0 0 0 0 0 0 0 0 0\n -2.1534 -1.0891 1.9707 O ... |
CHEMBL17350::en1_A1:S;A2:R | CHEMBL17350 | 1 | 1 | 9,474 | [
"\n RDKit 3D\n\n 49 51 0 0 0 0 0 0 0 0999 V2000\n -2.3466 -1.7046 -0.2302 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.5468 -0.5572 -0.2278 C 0 0 1 0 0 0 0 0 0 0 0 0\n -2.1643 0.6412 0.8001 C 0 0 2 0 0 0 0 0 0 0 0 0\n -1.7220 0.2087 2.0902 O ... |
CHEMBL1738889::en1_A1:R | CHEMBL1738889 | 1 | 5 | 9,475 | [
"\n RDKit 3D\n\n 42 43 0 0 0 0 0 0 0 0999 V2000\n -0.7894 1.9899 -1.9964 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.6116 1.5863 -0.3752 C 0 0 1 0 0 0 0 0 0 0 0 0\n -0.9801 2.9811 0.2690 O 0 0 0 0 0 0 0 0 0 0 0 0\n -1.4280 0.6083 0.0713 C ... |
CHEMBL1705373::en4_A5:S;A7:R;A10:S;A12:S;A14:S;A32:R | CHEMBL1705373 | 4 | 2 | 9,480 | [
"\n RDKit 3D\n\n 72 75 0 0 0 0 0 0 0 0999 V2000\n 2.1270 -3.0484 -1.5216 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.9863 -2.6158 -0.1607 O 0 0 0 0 0 0 0 0 0 0 0 0\n 1.2962 -1.2261 -0.1917 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.9638 -0.0546 0.2067 C ... |
CHEMBL1705373::en3_A5:R;A7:S;A10:R;A12:S;A14:S;A32:R | CHEMBL1705373 | 3 | 2 | 9,482 | [
"\n RDKit 3D\n\n 72 75 0 0 0 0 0 0 0 0999 V2000\n 1.4740 -0.8858 -3.0488 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.8879 -1.4912 -1.6304 O 0 0 0 0 0 0 0 0 0 0 0 0\n 1.1410 -0.8393 -0.5939 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.8639 -0.3001 0.5121 C ... |
CHEMBL17350::en0_A1:R;A2:R | CHEMBL17350 | 0 | 2 | 9,484 | [
"\n RDKit 3D\n\n 49 51 0 0 0 0 0 0 0 0999 V2000\n 2.1383 -1.8618 -0.1014 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.2341 -0.8917 -0.0325 C 0 0 2 0 0 0 0 0 0 0 0 0\n 1.9612 0.6113 0.4423 C 0 0 2 0 0 0 0 0 0 0 0 0\n 1.2493 1.6867 0.0583 O ... |
CHEMBL17350::en3_A1:S;A2:S | CHEMBL17350 | 3 | 1 | 9,486 | [
"\n RDKit 3D\n\n 49 51 0 0 0 0 0 0 0 0999 V2000\n 0.6729 1.0970 -0.1043 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.1541 -0.5771 -0.1206 C 0 0 1 0 0 0 0 0 0 0 0 0\n 2.1644 -0.7270 1.0335 C 0 0 1 0 0 0 0 0 0 0 0 0\n 2.3247 -2.1577 1.2280 O ... |
CHEMBL1738990::en1_A5:R;A19:R | CHEMBL1738990 | 1 | 2 | 9,487 | [
"\n RDKit 3D\n\n 54 55 0 0 0 0 0 0 0 0999 V2000\n 0.7586 3.7531 -2.4803 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.7363 2.6634 -1.5130 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.0570 1.5623 -1.2471 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.8404 0.7537 -2.1231 O ... |
CHEMBL1738990::en3_A5:R;A19:S | CHEMBL1738990 | 3 | 1 | 9,489 | [
"\n RDKit 3D\n\n 54 55 0 0 0 0 0 0 0 0999 V2000\n -4.0938 -2.3798 -1.9771 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.9686 -2.5826 -0.7600 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.9287 -1.2405 -0.9463 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.6901 -0.6789 -1.9763 O ... |
CHEMBL1712170::en2_A10:S;A11:S;A15:S;A16:S;A22:R | CHEMBL1712170 | 2 | 1 | 9,490 | [
"\n RDKit 3D\n\n 46 50 0 0 0 0 0 0 0 0999 V2000\n 5.2723 0.5877 -0.8641 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.8495 0.2213 0.6692 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.6631 -0.2751 0.7302 O 0 0 0 0 0 0 0 0 0 0 0 0\n 2.5711 0.3348 0.4803 C ... |
CHEMBL1733::en4_A1:S;A3:R;A26:S | CHEMBL1733 | 4 | 5 | 9,491 | [
"\n RDKit 3D\n\n 56 58 0 0 0 0 0 0 0 0999 V2000\n -1.4314 -1.8334 2.1042 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.5186 -1.4046 1.0764 C 0 0 2 0 0 0 0 0 0 0 0 0\n 0.9157 -1.3266 1.4181 N 0 0 0 0 0 0 0 0 0 0 0 0\n 1.9733 -1.3256 0.3290 C ... |
CHEMBL1712170::en4_A10:S;A11:R;A15:R;A16:S;A22:R | CHEMBL1712170 | 4 | 1 | 9,496 | [
"\n RDKit 3D\n\n 46 50 0 0 0 0 0 0 0 0999 V2000\n -5.7436 -0.8214 0.9270 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.2086 -0.1283 -0.1249 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.9196 0.6839 0.0968 O 0 0 0 0 0 0 0 0 0 0 0 0\n -2.7067 -0.1190 0.0468 C ... |
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