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 |
|---|---|---|---|---|---|
CHEMBL1082::en0_A4:R;A5:R;A9:R;A21:R | CHEMBL1082 | 0 | 3 | 274 | [
"\n RDKit 3D\n\n 44 46 0 0 0 0 0 0 0 0999 V2000\n -4.9504 1.6752 -0.6699 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.6432 0.6482 -0.2101 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.8304 0.4538 -1.4073 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.4284 1.8587 0.9267 S ... |
CHEMBL108111::en0_A10:R | CHEMBL108111 | 0 | 5 | 277 | [
"\n RDKit 3D\n\n 62 64 0 0 0 0 0 0 0 0999 V2000\n -8.2668 -3.2833 0.7800 N 0 0 0 0 0 0 0 0 0 0 0 0\n -7.4021 -2.9580 0.0304 C 0 0 0 0 0 0 0 0 0 0 0 0\n -7.6466 -2.5888 -1.3127 N 0 0 0 0 0 0 0 0 0 0 0 0\n -5.9943 -2.2400 0.4904 C ... |
CHEMBL1083659::en1_A29:R | CHEMBL1083659 | 1 | 5 | 282 | [
"\n RDKit 3D\n\n 55 59 0 0 0 0 0 0 0 0999 V2000\n -4.5372 -2.8262 3.0025 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.2201 -1.9051 2.1391 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.9858 -0.5466 2.1695 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.7129 0.4388 1.2589 C ... |
CHEMBL108358::en0_A7:R;A9:R;A12:R;A14:S | CHEMBL108358 | 0 | 1 | 287 | [
"\n RDKit 3D\n\n 29 30 0 0 0 0 0 0 0 0999 V2000\n 4.2686 1.6780 0.3105 N 0 0 0 0 0 0 0 0 0 0 0 0\n 3.0087 1.5898 0.2787 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.4512 2.8533 0.4073 O 0 0 0 0 0 0 0 0 0 0 0 0\n 2.4266 0.4887 -0.0271 C ... |
CHEMBL107367::en0_A20:S | CHEMBL107367 | 0 | 11 | 288 | [
"\n RDKit 3D\n\n 71 75 0 0 0 0 0 0 0 0999 V2000\n 4.6394 -0.1835 1.8798 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.4089 0.1930 0.7966 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.7064 0.8740 0.9216 O 0 0 0 0 0 0 0 0 0 0 0 0\n 7.1383 1.2811 -0.3092 C ... |
CHEMBL108358::en3_A7:S;A9:S;A12:R;A14:S | CHEMBL108358 | 3 | 1 | 299 | [
"\n RDKit 3D\n\n 29 30 0 0 0 0 0 0 0 0999 V2000\n 4.5173 1.0017 -0.0609 N 0 0 0 0 0 0 0 0 0 0 0 0\n 3.2952 0.9149 -0.2927 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.9348 1.8788 -1.1642 O 0 0 0 0 0 0 0 0 0 0 0 0\n 2.4939 0.2444 0.5089 C ... |
CHEMBL108358::en2_A7:R;A9:S;A12:R;A14:S | CHEMBL108358 | 2 | 1 | 300 | [
"\n RDKit 3D\n\n 29 30 0 0 0 0 0 0 0 0999 V2000\n 4.5264 1.1387 0.3638 N 0 0 0 0 0 0 0 0 0 0 0 0\n 4.5778 -0.3918 0.2617 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.5904 -0.8841 0.2170 O 0 0 0 0 0 0 0 0 0 0 0 0\n 3.3082 -0.7260 0.0865 C ... |
CHEMBL108358::en4_A7:R;A9:R;A12:S;A14:S | CHEMBL108358 | 4 | 1 | 301 | [
"\n RDKit 3D\n\n 29 30 0 0 0 0 0 0 0 0999 V2000\n 4.2953 0.5298 0.9881 N 0 0 0 0 0 0 0 0 0 0 0 0\n 4.2744 -0.3816 -0.0470 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.2371 -0.4207 -0.7845 O 0 0 0 0 0 0 0 0 0 0 0 0\n 2.9959 -0.6386 -0.3236 C ... |
CHEMBL108358::en1_A7:S;A9:R;A12:R;A14:S | CHEMBL108358 | 1 | 1 | 302 | [
"\n RDKit 3D\n\n 29 30 0 0 0 0 0 0 0 0999 V2000\n 4.4420 -0.6844 -0.1818 N 0 0 0 0 0 0 0 0 0 0 0 0\n 4.3241 0.2509 -0.7847 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.2252 1.0579 -1.3902 O 0 0 0 0 0 0 0 0 0 0 0 0\n 3.0231 0.8826 -0.7674 C ... |
CHEMBL1064::en1_A8:S;A10:S;A16:S;A18:S;A21:R;A23:S;A29:S | CHEMBL1064 | 1 | 3 | 303 | [
"\n RDKit 3D\n\n 68 70 0 0 0 0 0 0 0 0999 V2000\n 4.3755 4.0155 -0.1634 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.3794 2.8787 -0.5717 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.3122 1.7457 0.1537 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.6901 0.9014 0.0294 C ... |
CHEMBL1082::en2_A4:R;A5:S;A9:R;A21:R | CHEMBL1082 | 2 | 3 | 306 | [
"\n RDKit 3D\n\n 44 46 0 0 0 0 0 0 0 0999 V2000\n -4.9737 0.0732 -2.2274 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.8197 -0.4791 -1.1025 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.1689 -1.5545 -0.3531 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.0776 -0.5022 -1.9179 S ... |
CHEMBL1064::en0_A8:R;A10:S;A16:S;A18:S;A21:R;A23:S;A29:S | CHEMBL1064 | 0 | 3 | 309 | [
"\n RDKit 3D\n\n 68 70 0 0 0 0 0 0 0 0999 V2000\n -4.2190 2.9534 1.6468 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.8269 2.1648 1.2329 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.9608 1.1870 0.2695 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.6546 1.5523 -0.9977 C ... |
CHEMBL1082::en3_A4:S;A5:S;A9:R;A21:R | CHEMBL1082 | 3 | 3 | 312 | [
"\n RDKit 3D\n\n 44 46 0 0 0 0 0 0 0 0999 V2000\n -4.2179 1.5434 -1.0659 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.9620 0.7239 -0.2146 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.0433 2.0175 0.3904 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.8699 -0.1446 -1.3556 S ... |
CHEMBL1084173::en1_A14:S;A15:S;A16:S;A22:R;A26:R | CHEMBL1084173 | 1 | 20 | 315 | [
"\n RDKit 3D\n\n 94 98 0 0 0 0 0 0 0 0999 V2000\n 0.1721 -3.6113 2.4102 O 0 0 0 0 0 0 0 0 0 0 0 0\n -0.5735 -3.1252 1.9588 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.8565 -3.1482 2.1202 O 0 0 0 0 0 0 0 0 0 0 0 0\n -0.1525 -1.8150 1.0644 C ... |
CHEMBL1086863::en4_A2:S;A4:S;A6:S;A8:R;A10:S | CHEMBL1086863 | 4 | 1 | 335 | [
"\n RDKit 3D\n\n 23 23 0 0 0 0 0 0 0 0999 V2000\n 3.1620 -0.7975 -0.5952 O 0 0 0 0 0 0 0 0 0 0 0 0\n 2.4031 0.1147 -0.4095 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.0354 -0.0563 0.1004 C 0 0 2 0 0 0 0 0 0 0 0 0\n 0.7067 -1.1946 -0.6685 O ... |
CHEMBL1064::en4_A8:R;A10:S;A16:R;A18:S;A21:R;A23:S;A29:S | CHEMBL1064 | 4 | 2 | 336 | [
"\n RDKit 3D\n\n 68 70 0 0 0 0 0 0 0 0999 V2000\n 1.9511 2.3331 -2.4353 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.7933 1.0950 -1.2443 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.6731 1.4954 0.0146 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.4503 2.7925 0.7015 C ... |
CHEMBL1082::en4_A4:R;A5:R;A9:S;A21:R | CHEMBL1082 | 4 | 3 | 338 | [
"\n RDKit 3D\n\n 44 46 0 0 0 0 0 0 0 0999 V2000\n -4.3726 1.5610 -0.4265 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.0749 0.4758 -0.0933 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.9306 1.0120 -1.0351 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.3510 0.9504 1.6815 S ... |
CHEMBL1079446::en2_A1:R;A4:R;A10:R;A11:S;A14:R;A16:R;A19:S | CHEMBL1079446 | 2 | 1 | 341 | [
"\n RDKit 3D\n\n 54 57 0 0 0 0 0 0 0 0999 V2000\n 2.2130 1.8946 -0.0214 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.9715 0.2024 0.2030 C 0 0 2 0 0 0 0 0 0 0 0 0\n 2.8829 -0.1995 1.3196 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.8946 -1.3337 0.7970 C ... |
CHEMBL1064::en2_A8:R;A10:R;A16:S;A18:S;A21:R;A23:S;A29:S | CHEMBL1064 | 2 | 3 | 342 | [
"\n RDKit 3D\n\n 68 70 0 0 0 0 0 0 0 0999 V2000\n -4.5598 -0.8194 0.6438 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.4935 0.4052 1.2959 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.0964 1.1905 1.7344 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.2714 0.1980 2.6633 C ... |
CHEMBL1079446::en3_A1:S;A4:R;A10:R;A11:S;A14:R;A16:R;A19:S | CHEMBL1079446 | 3 | 1 | 345 | [
"\n RDKit 3D\n\n 54 57 0 0 0 0 0 0 0 0999 V2000\n 2.1559 2.0838 -0.6691 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.8543 0.4124 -0.3573 C 0 0 1 0 0 0 0 0 0 0 0 0\n 2.2417 -0.2106 -1.6027 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.8301 -0.3843 -1.8381 C ... |
CHEMBL1086863::en0_A2:S;A4:S;A6:R;A8:R;A10:S | CHEMBL1086863 | 0 | 1 | 346 | [
"\n RDKit 3D\n\n 23 23 0 0 0 0 0 0 0 0999 V2000\n 2.2037 -0.1756 1.1139 O 0 0 0 0 0 0 0 0 0 0 0 0\n 2.2390 0.0723 -0.1117 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.7978 0.1874 -0.6499 C 0 0 2 0 0 0 0 0 0 0 0 0\n 0.1568 1.0481 0.1871 O ... |
CHEMBL1079446::en0_A1:R;A4:S;A10:R;A11:S;A14:R;A16:R;A19:S | CHEMBL1079446 | 0 | 1 | 347 | [
"\n RDKit 3D\n\n 54 57 0 0 0 0 0 0 0 0999 V2000\n 2.1453 0.0286 1.7582 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.8987 -0.5642 0.4184 C 0 0 2 0 0 0 0 0 0 0 0 0\n 2.6326 -1.6554 0.0575 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.2366 -1.6054 0.2339 C ... |
CHEMBL1086863::en3_A2:R;A4:R;A6:R;A8:R;A10:S | CHEMBL1086863 | 3 | 1 | 348 | [
"\n RDKit 3D\n\n 23 23 0 0 0 0 0 0 0 0999 V2000\n 2.6085 0.5850 -0.8426 O 0 0 0 0 0 0 0 0 0 0 0 0\n 2.3688 -0.1733 0.5011 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.9210 0.1259 0.7951 C 0 0 1 0 0 0 0 0 0 0 0 0\n 0.5744 1.3689 0.3751 O ... |
CHEMBL1086997::en0_A6:S;A8:S;A10:R;A12:S | CHEMBL1086997 | 0 | 1 | 349 | [
"\n RDKit 3D\n\n 36 36 0 0 0 0 0 0 0 0999 V2000\n 4.1782 -0.0120 0.4762 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.2708 -1.3512 0.7524 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.9731 -0.8885 0.0292 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.2499 0.2169 0.6598 C ... |
CHEMBL1086997::en1_A6:R;A8:S;A10:R;A12:S | CHEMBL1086997 | 1 | 1 | 350 | [
"\n RDKit 3D\n\n 36 36 0 0 0 0 0 0 0 0999 V2000\n 3.7286 -1.5078 0.8325 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.9206 -0.6352 0.3248 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.1301 -0.9601 -0.8483 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.2497 0.0568 -1.3948 C ... |
CHEMBL1086997::en3_A6:R;A8:R;A10:R;A12:S | CHEMBL1086997 | 3 | 1 | 351 | [
"\n RDKit 3D\n\n 36 36 0 0 0 0 0 0 0 0999 V2000\n 3.6828 0.8262 -0.0651 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.0669 -0.6906 -0.2575 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.1204 -0.8963 0.8355 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.9230 -0.0903 0.8596 C ... |
CHEMBL1086863::en1_A2:R;A4:S;A6:R;A8:R;A10:S | CHEMBL1086863 | 1 | 1 | 352 | [
"\n RDKit 3D\n\n 23 23 0 0 0 0 0 0 0 0999 V2000\n 2.6643 0.6237 0.6344 O 0 0 0 0 0 0 0 0 0 0 0 0\n 2.2927 -0.1922 -0.4307 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.8451 -0.4312 -0.2468 C 0 0 1 0 0 0 0 0 0 0 0 0\n 0.9064 -1.0808 1.0242 O ... |
CHEMBL1079446::en1_A1:S;A4:S;A10:R;A11:S;A14:R;A16:R;A19:S | CHEMBL1079446 | 1 | 1 | 353 | [
"\n RDKit 3D\n\n 54 57 0 0 0 0 0 0 0 0999 V2000\n -1.9036 2.5744 0.1082 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.8553 0.8382 0.2083 C 0 0 1 0 0 0 0 0 0 0 0 0\n -2.5755 0.5325 1.4345 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.9175 1.0514 1.5444 C ... |
CHEMBL1086997::en2_A6:S;A8:R;A10:R;A12:S | CHEMBL1086997 | 2 | 1 | 354 | [
"\n RDKit 3D\n\n 36 36 0 0 0 0 0 0 0 0999 V2000\n 3.7357 0.0105 -1.2081 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.6939 -0.7122 -0.2258 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.1851 0.5852 0.7044 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.0395 0.0542 1.4689 C ... |
CHEMBL1086863::en2_A2:S;A4:R;A6:R;A8:R;A10:S | CHEMBL1086863 | 2 | 1 | 355 | [
"\n RDKit 3D\n\n 23 23 0 0 0 0 0 0 0 0999 V2000\n 2.9995 0.4191 -0.2814 O 0 0 0 0 0 0 0 0 0 0 0 0\n 1.9589 0.6766 0.5068 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.7066 0.7711 -0.2879 C 0 0 2 0 0 0 0 0 0 0 0 0\n -0.1936 1.4755 0.4316 O ... |
CHEMBL1086997::en4_A6:S;A8:S;A10:S;A12:S | CHEMBL1086997 | 4 | 1 | 356 | [
"\n RDKit 3D\n\n 36 36 0 0 0 0 0 0 0 0999 V2000\n 4.6537 0.7773 0.5811 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.5598 0.4139 -0.2617 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.2786 0.4355 0.4915 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.1747 0.2551 -0.4637 C ... |
CHEMBL108821::en3_A1:R;A17:S;A19:S | CHEMBL108821 | 3 | 1 | 357 | [
"\n RDKit 3D\n\n 46 50 0 0 0 0 0 0 0 0999 V2000\n 5.0807 1.4012 1.0554 N 0 0 0 0 0 0 0 0 0 0 0 0\n 4.0044 0.3637 1.0356 C 0 0 1 0 0 0 0 0 0 0 0 0\n 2.7850 1.4138 0.7260 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.9267 0.4596 0.0992 N ... |
CHEMBL108821::en2_A1:S;A17:S;A19:S | CHEMBL108821 | 2 | 1 | 358 | [
"\n RDKit 3D\n\n 46 50 0 0 0 0 0 0 0 0999 V2000\n -5.7021 0.9000 -0.7084 N 0 0 0 0 0 0 0 0 0 0 0 0\n -4.3898 0.5101 0.1277 C 0 0 2 0 0 0 0 0 0 0 0 0\n -3.1398 1.1394 -0.7041 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.9319 0.4797 -0.0281 N ... |
CHEMBL1079446::en4_A1:R;A4:S;A10:S;A11:S;A14:R;A16:R;A19:S | CHEMBL1079446 | 4 | 1 | 359 | [
"\n RDKit 3D\n\n 54 57 0 0 0 0 0 0 0 0999 V2000\n 1.1848 1.3433 0.8096 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.6920 -0.2245 0.3702 C 0 0 2 0 0 0 0 0 0 0 0 0\n 2.6120 -0.7071 1.4044 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.1472 -0.2776 1.4146 C ... |
CHEMBL108821::en0_A1:S;A17:R;A19:S | CHEMBL108821 | 0 | 1 | 360 | [
"\n RDKit 3D\n\n 46 50 0 0 0 0 0 0 0 0999 V2000\n -4.1005 -1.0001 -1.9061 N 0 0 0 0 0 0 0 0 0 0 0 0\n -4.1881 0.0390 -1.0680 C 0 0 2 0 0 0 0 0 0 0 0 0\n -2.9271 1.1431 -1.2927 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.9383 0.6119 -0.2760 N ... |
CHEMBL108821::en1_A1:R;A17:R;A19:S | CHEMBL108821 | 1 | 1 | 361 | [
"\n RDKit 3D\n\n 46 50 0 0 0 0 0 0 0 0999 V2000\n -4.3729 1.8095 1.2605 N 0 0 0 0 0 0 0 0 0 0 0 0\n -4.3227 0.7646 0.1908 C 0 0 1 0 0 0 0 0 0 0 0 0\n -3.1321 1.1788 -0.8154 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.0180 0.2150 -0.3985 N ... |
CHEMBL1089962::en3_A6:R;A8:S;A16:R;A18:S | CHEMBL1089962 | 3 | 1 | 362 | [
"\n RDKit 3D\n\n 34 34 0 0 0 0 0 0 0 0999 V2000\n 1.3777 3.1129 -0.4510 O 0 0 0 0 0 0 0 0 0 0 0 0\n 2.3481 1.8409 0.0734 P 0 0 0 0 0 0 0 0 0 0 0 0\n 3.9242 2.4467 0.2256 O 0 0 0 0 0 0 0 0 0 0 0 0\n 2.6082 0.7651 -0.8914 O ... |
CHEMBL108821::en4_A1:S;A17:R;A19:R | CHEMBL108821 | 4 | 1 | 363 | [
"\n RDKit 3D\n\n 46 50 0 0 0 0 0 0 0 0999 V2000\n -4.9019 -1.3488 0.9170 N 0 0 0 0 0 0 0 0 0 0 0 0\n -3.9775 -0.8941 0.0368 C 0 0 2 0 0 0 0 0 0 0 0 0\n -2.4956 -0.6050 0.5204 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.8472 0.5173 -0.1517 N ... |
CHEMBL1089962::en0_A6:S;A8:R;A16:R;A18:S | CHEMBL1089962 | 0 | 3 | 364 | [
"\n RDKit 3D\n\n 34 34 0 0 0 0 0 0 0 0999 V2000\n 2.9041 0.8642 2.5549 O 0 0 0 0 0 0 0 0 0 0 0 0\n 3.7925 0.7767 1.4489 P 0 0 0 0 0 0 0 0 0 0 0 0\n 4.3392 2.4329 1.0556 O 0 0 0 0 0 0 0 0 0 0 0 0\n 5.2499 0.0689 1.4768 O ... |
CHEMBL1090::en0_A10:R;A12:R;A15:R;A17:S | CHEMBL1090 | 0 | 1 | 367 | [
"\n RDKit 3D\n\n 32 34 0 0 0 0 0 0 0 0999 V2000\n 4.7551 -0.7797 -0.9175 N 0 0 0 0 0 0 0 0 0 0 0 0\n 3.8876 -0.4356 -0.0366 C 0 0 0 0 0 3 0 0 0 0 0 0\n 4.2704 0.7013 0.8606 N 0 0 0 0 0 0 0 0 0 0 0 0\n 3.4220 1.2030 1.6260 C ... |
CHEMBL1089962::en2_A6:S;A8:S;A16:R;A18:S | CHEMBL1089962 | 2 | 1 | 368 | [
"\n RDKit 3D\n\n 34 34 0 0 0 0 0 0 0 0999 V2000\n -4.2903 0.7685 1.0482 O 0 0 0 0 0 0 0 0 0 0 0 0\n -3.8862 0.2063 -0.2302 P 0 0 0 0 0 0 0 0 0 0 0 0\n -4.0628 -1.0920 -0.6526 O 0 0 0 0 0 0 0 0 0 0 0 0\n -4.6399 1.1363 -1.3410 O ... |
CHEMBL1089962::en4_A6:S;A8:R;A16:S;A18:S | CHEMBL1089962 | 4 | 1 | 369 | [
"\n RDKit 3D\n\n 34 34 0 0 0 0 0 0 0 0999 V2000\n -2.2523 -1.5551 1.2324 O 0 0 0 0 0 0 0 0 0 0 0 0\n -2.7787 -1.8580 0.0160 P 0 0 0 0 0 0 0 0 0 0 0 0\n -1.8962 -2.3503 -1.1085 O 0 0 0 0 0 0 0 0 0 0 0 0\n -3.9947 -2.5755 -0.0470 O ... |
CHEMBL1089962::en1_A6:R;A8:R;A16:R;A18:S | CHEMBL1089962 | 1 | 1 | 370 | [
"\n RDKit 3D\n\n 34 34 0 0 0 0 0 0 0 0999 V2000\n 4.6610 0.6544 1.4256 O 0 0 0 0 0 0 0 0 0 0 0 0\n 3.7523 0.8941 0.5623 P 0 0 0 0 0 0 0 0 0 0 0 0\n 3.6419 0.2352 -0.7684 O 0 0 0 0 0 0 0 0 0 0 0 0\n 4.1049 2.5413 -0.0441 O ... |
CHEMBL1092665::en0_A14:R | CHEMBL1092665 | 0 | 2 | 371 | [
"\n RDKit 3D\n\n 45 46 0 0 0 0 0 0 0 0999 V2000\n 6.7643 -0.8033 -1.7405 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.3191 -1.6231 -0.4915 O 0 0 0 0 0 0 0 0 0 0 0 0\n 6.1135 -0.5431 0.5866 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.1456 0.5125 0.3141 C ... |
CHEMBL1090::en2_A10:R;A12:S;A15:R;A17:S | CHEMBL1090 | 2 | 1 | 373 | [
"\n RDKit 3D\n\n 32 34 0 0 0 0 0 0 0 0999 V2000\n 4.8291 -0.1497 1.8723 N 0 0 0 0 0 0 0 0 0 0 0 0\n 4.0360 0.0573 1.0461 C 0 0 0 0 0 3 0 0 0 0 0 0\n 4.5273 0.8108 -0.0918 N 0 0 0 0 0 0 0 0 0 0 0 0\n 3.7569 1.1472 -1.0327 C ... |
CHEMBL1090::en1_A10:S;A12:R;A15:R;A17:S | CHEMBL1090 | 1 | 1 | 374 | [
"\n RDKit 3D\n\n 32 34 0 0 0 0 0 0 0 0999 V2000\n -5.4737 0.2177 1.4701 N 0 0 0 0 0 0 0 0 0 0 0 0\n -4.3972 -0.2517 0.7056 C 0 0 0 0 0 3 0 0 0 0 0 0\n -4.6827 -0.5459 -0.4925 N 0 0 0 0 0 0 0 0 0 0 0 0\n -3.6307 -0.8711 -1.3515 C ... |
CHEMBL1090::en3_A10:S;A12:S;A15:R;A17:S | CHEMBL1090 | 3 | 1 | 375 | [
"\n RDKit 3D\n\n 32 34 0 0 0 0 0 0 0 0999 V2000\n 4.6689 -1.4410 0.1355 N 0 0 0 0 0 0 0 0 0 0 0 0\n 3.8291 -0.7082 -0.0447 C 0 0 0 0 0 3 0 0 0 0 0 0\n 4.2472 0.7771 -0.2059 N 0 0 0 0 0 0 0 0 0 0 0 0\n 3.4250 1.6638 -0.4846 C ... |
CHEMBL1090::en4_A10:R;A12:R;A15:S;A17:S | CHEMBL1090 | 4 | 1 | 376 | [
"\n RDKit 3D\n\n 32 34 0 0 0 0 0 0 0 0999 V2000\n 5.2409 -0.1306 0.2323 N 0 0 0 0 0 0 0 0 0 0 0 0\n 4.1915 0.0294 -0.2836 C 0 0 0 0 0 3 0 0 0 0 0 0\n 4.2920 0.7489 -1.5245 N 0 0 0 0 0 0 0 0 0 0 0 0\n 3.2609 1.0478 -2.1546 C ... |
CHEMBL1088977::en1_A4:S;A10:R;A12:S;A23:R;A25:S | CHEMBL1088977 | 1 | 2 | 377 | [
"\n RDKit 3D\n\n 49 52 0 0 0 0 0 0 0 0999 V2000\n 2.9493 -1.3335 -0.9770 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.0535 -0.6256 0.3477 S 0 0 2 0 0 0 0 0 0 0 0 0\n 2.2343 1.2992 -0.3196 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.3305 2.1185 0.4243 C ... |
CHEMBL1090488::en3_A1:S;A6:R;A14:S;A24:S | CHEMBL1090488 | 3 | 3 | 379 | [
"\n RDKit 3D\n\n 70 73 0 0 0 0 0 0 0 0999 V2000\n 3.7893 -1.9916 2.2876 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.9337 -1.4534 1.4411 C 0 0 1 0 0 0 0 0 0 0 0 0\n 1.5742 -1.1199 2.0723 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.7300 -0.4824 1.1861 N ... |
CHEMBL1092665::en1_A14:S | CHEMBL1092665 | 1 | 4 | 382 | [
"\n RDKit 3D\n\n 45 46 0 0 0 0 0 0 0 0999 V2000\n 7.4793 -1.1398 -0.0314 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.3212 -1.7679 0.5640 O 0 0 0 0 0 0 0 0 0 0 0 0\n 5.2652 -1.3234 -0.3024 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.8788 0.1012 -0.3357 C ... |
CHEMBL1094636::en0_A14:S | CHEMBL1094636 | 0 | 2 | 386 | [
"\n RDKit 3D\n\n 44 47 0 0 0 0 0 0 0 0999 V2000\n 4.4592 1.2006 2.1063 N 0 0 0 0 0 0 0 0 0 0 0 0\n 5.6244 0.6271 1.4913 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.7960 0.9342 1.9802 O 0 0 0 0 0 0 0 0 0 0 0 0\n 5.4854 0.2648 0.1553 C ... |
CHEMBL1090771::en1_A3:R | CHEMBL1090771 | 1 | 7 | 388 | [
"\n RDKit 3D\n\n 51 53 0 0 0 0 0 0 0 0999 V2000\n -3.8578 -0.9372 -2.1432 N 0 0 0 0 0 0 0 0 0 0 0 0\n -2.8611 -0.4395 -1.3266 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.5635 0.9336 -1.5820 O 0 0 0 0 0 0 0 0 0 0 0 0\n -2.0925 -1.0063 -0.1665 C ... |
CHEMBL1094636::en1_A14:R | CHEMBL1094636 | 1 | 1 | 395 | [
"\n RDKit 3D\n\n 44 47 0 0 0 0 0 0 0 0999 V2000\n -4.5373 2.3654 0.4248 N 0 0 0 0 0 0 0 0 0 0 0 0\n -5.6060 1.4805 0.4163 C 0 0 0 0 0 0 0 0 0 0 0 0\n -6.6692 2.2175 0.2937 O 0 0 0 0 0 0 0 0 0 0 0 0\n -5.2995 0.1811 0.3359 C ... |
CHEMBL1088977::en0_A10:R;A12:S;A23:R;A25:S | CHEMBL1088977 | 0 | 6 | 396 | [
"\n RDKit 3D\n\n 49 50 0 0 0 0 0 0 0 0999 V2000\n 2.5409 -2.3055 -0.1357 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.0100 -1.5736 -1.4597 S 0 0 0 0 0 0 0 0 0 0 0 0\n 3.5553 1.4079 0.4040 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.8394 0.5566 0.0225 C ... |
CHEMBL1088977::en2_A4:R;A10:R;A12:S;A23:R;A25:S | CHEMBL1088977 | 2 | 3 | 402 | [
"\n RDKit 3D\n\n 49 51 0 0 0 0 0 0 0 0999 V2000\n -3.1772 -1.7797 0.0645 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.0689 -0.5595 -0.1828 S 0 0 0 0 0 3 0 0 0 0 0 0\n -3.1626 0.7325 -1.1605 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.4078 0.8612 -0.4568 C ... |
CHEMBL1090771::en0_A3:S | CHEMBL1090771 | 0 | 6 | 405 | [
"\n RDKit 3D\n\n 51 53 0 0 0 0 0 0 0 0999 V2000\n 0.6974 2.9413 -0.0297 N 0 0 0 0 0 0 0 0 0 0 0 0\n 0.1393 1.6492 0.5385 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.3424 1.4054 1.6365 O 0 0 0 0 0 0 0 0 0 0 0 0\n -0.7577 1.2013 -0.4405 C ... |
CHEMBL1088977::en3_A4:R;A10:R;A12:S;A23:R;A25:S | CHEMBL1088977 | 3 | 3 | 411 | [
"\n RDKit 3D\n\n 49 52 0 0 0 0 0 0 0 0999 V2000\n 0.7310 2.5850 1.0296 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.8421 1.5683 -0.1941 S 0 0 2 0 0 0 0 0 0 0 0 0\n 2.6774 0.5953 0.9639 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.2718 0.7025 0.8478 C ... |
CHEMBL105060::en1_A18:R;A24:R | CHEMBL105060 | 1 | 10 | 414 | [
"\n RDKit 3D\n\n 66 68 0 0 0 0 0 0 0 0999 V2000\n -1.5822 0.0725 -1.2104 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.3870 0.3819 0.2441 N 0 0 0 0 0 0 0 0 0 0 0 0\n -2.2651 0.4373 1.1815 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.0906 0.8005 2.3181 O ... |
CHEMBL1088977::en4_A4:S;A10:S;A12:S;A23:R;A25:S | CHEMBL1088977 | 4 | 4 | 424 | [
"\n RDKit 3D\n\n 49 51 0 0 0 0 0 0 0 0999 V2000\n 2.6021 -3.3294 0.9411 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.1198 -1.8928 0.3580 S 0 0 0 0 0 3 0 0 0 0 0 0\n 2.6900 -0.6548 1.8136 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.3470 0.7160 1.4443 C ... |
CHEMBL1094785::en3_A7:R;A11:S | CHEMBL1094785 | 3 | 4 | 428 | [
"\n RDKit 3D\n\n 51 53 0 0 0 0 0 0 0 0999 V2000\n -7.7920 -1.3068 -1.9661 C 0 0 0 0 0 0 0 0 0 0 0 0\n -6.5739 -2.3288 -1.7296 O 0 0 0 0 0 0 0 0 0 0 0 0\n -5.4728 -1.6403 -1.0332 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.2875 -2.5316 -0.9571 C ... |
CHEMBL1076930::en2_A2:R;A3:S;A5:S;A9:S;A11:S;A23:S;A34:S;A38:S | CHEMBL1076930 | 2 | 9 | 432 | [
"\n RDKit 3D\n\n 81 85 0 0 0 0 0 0 0 0999 V2000\n -4.9626 0.4100 0.2984 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.3842 -1.1176 0.3709 O 0 0 0 0 0 0 0 0 0 0 0 0\n -3.2881 -1.1264 1.2485 C 0 0 2 0 0 0 0 0 0 0 0 0\n -1.8690 -0.9222 0.5001 C ... |
CHEMBL105060::en0_A18:S;A24:R | CHEMBL105060 | 0 | 10 | 441 | [
"\n RDKit 3D\n\n 66 68 0 0 0 0 0 0 0 0999 V2000\n -2.4827 0.8361 -1.9713 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.4455 0.5239 -0.7879 N 0 0 0 0 0 0 0 0 0 0 0 0\n -1.6227 0.1628 0.3762 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.7134 0.0360 1.2571 O ... |
CHEMBL105060::en2_A18:S;A24:S | CHEMBL105060 | 2 | 10 | 451 | [
"\n RDKit 3D\n\n 66 68 0 0 0 0 0 0 0 0999 V2000\n -2.1947 1.1907 -1.8564 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.3435 0.9277 -0.5293 N 0 0 0 0 0 0 0 0 0 0 0 0\n -1.6429 0.4584 0.5484 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.8573 0.2766 1.5271 O ... |
CHEMBL1094785::en1_A7:R;A11:R | CHEMBL1094785 | 1 | 3 | 461 | [
"\n RDKit 3D\n\n 51 53 0 0 0 0 0 0 0 0999 V2000\n -7.6648 1.8913 0.5376 C 0 0 0 0 0 0 0 0 0 0 0 0\n -7.2586 0.3271 0.5579 O 0 0 0 0 0 0 0 0 0 0 0 0\n -6.0316 0.1885 0.0059 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.9898 1.0407 -0.4701 C ... |
CHEMBL1094785::en0_A7:S;A11:R | CHEMBL1094785 | 0 | 4 | 464 | [
"\n RDKit 3D\n\n 51 53 0 0 0 0 0 0 0 0999 V2000\n 8.0207 0.9019 -0.3870 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.1912 0.1183 -1.1726 O 0 0 0 0 0 0 0 0 0 0 0 0\n 5.8987 0.3320 -0.8385 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.4602 0.8073 0.3394 C ... |
CHEMBL1095032::en0_A2:S | CHEMBL1095032 | 0 | 4 | 468 | [
"\n RDKit 3D\n\n 58 61 0 0 0 0 0 0 0 0999 V2000\n 0.1780 0.8289 -1.8072 O 0 0 0 0 0 0 0 0 0 0 0 0\n -0.2180 -0.1619 -0.9124 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.7067 -0.9736 -0.1969 C 0 0 2 0 0 0 0 0 0 0 0 0\n 0.5630 -0.9599 1.1819 O ... |
CHEMBL1076930::en3_A2:S;A3:S;A5:S;A9:S;A11:S;A23:S;A34:S;A38:S | CHEMBL1076930 | 3 | 10 | 472 | [
"\n RDKit 3D\n\n 81 85 0 0 0 0 0 0 0 0999 V2000\n -1.1775 3.0880 -1.7584 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.5076 2.3079 -0.4398 O 0 0 0 0 0 0 0 0 0 0 0 0\n -2.8664 2.4429 -0.3052 C 0 0 1 0 0 0 0 0 0 0 0 0\n -3.1153 1.7054 1.0247 C ... |
CHEMBL1094785::en2_A7:S;A11:S | CHEMBL1094785 | 2 | 6 | 482 | [
"\n RDKit 3D\n\n 51 53 0 0 0 0 0 0 0 0999 V2000\n 7.1287 1.2893 -1.3492 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.8645 0.5024 -0.0190 O 0 0 0 0 0 0 0 0 0 0 0 0\n 5.6532 0.1676 0.1010 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.4333 -0.4107 1.3466 C ... |
CHEMBL1090488::en1_A1:S;A6:S;A14:S;A24:S | CHEMBL1090488 | 1 | 3 | 488 | [
"\n RDKit 3D\n\n 70 73 0 0 0 0 0 0 0 0999 V2000\n 2.9414 -2.4574 0.2018 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.4053 -1.5190 -0.5045 C 0 0 1 0 0 0 0 0 0 0 0 0\n 0.9139 -1.5426 -0.6258 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.2800 -0.3483 -0.8503 N ... |
CHEMBL1095032::en1_A2:R | CHEMBL1095032 | 1 | 8 | 491 | [
"\n RDKit 3D\n\n 58 61 0 0 0 0 0 0 0 0999 V2000\n 0.9476 0.9460 0.4042 O 0 0 0 0 0 0 0 0 0 0 0 0\n 0.4724 -0.3164 0.7117 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.2790 -1.1968 1.4638 C 0 0 1 0 0 0 0 0 0 0 0 0\n 0.6659 -1.6072 2.6328 O ... |
CHEMBL1076930::en1_A2:S;A3:R;A5:S;A9:S;A11:S;A23:S;A34:S;A38:S | CHEMBL1076930 | 1 | 11 | 499 | [
"\n RDKit 3D\n\n 81 85 0 0 0 0 0 0 0 0999 V2000\n -4.6144 -0.5220 -1.7921 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.2591 -1.1533 -0.3683 O 0 0 0 0 0 0 0 0 0 0 0 0\n -3.0453 -1.6593 -0.2387 C 0 0 1 0 0 0 0 0 0 0 0 0\n -1.7963 -0.8646 0.3454 C ... |
CHEMBL1084430::en3_A2:S;A3:S;A5:R;A10:S;A12:S;A24:S;A26:S;A30:S | CHEMBL1084430 | 3 | 5 | 510 | [
"\n RDKit 3D\n\n 65 69 0 0 0 0 0 0 0 0999 V2000\n -1.8802 3.0376 -0.7248 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.5526 2.2280 0.4013 O 0 0 0 0 0 0 0 0 0 0 0 0\n -3.1846 1.2692 0.0285 C 0 0 1 0 0 0 0 0 0 0 0 0\n -2.2218 -0.0423 0.0259 C ... |
CHEMBL1084430::en0_A2:R;A3:R;A5:R;A10:S;A12:S;A24:S;A26:S;A30:S | CHEMBL1084430 | 0 | 7 | 515 | [
"\n RDKit 3D\n\n 65 69 0 0 0 0 0 0 0 0999 V2000\n -4.5672 -2.1793 1.0309 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.6528 -1.2882 0.7730 O 0 0 0 0 0 0 0 0 0 0 0 0\n -3.4820 -0.8704 -0.6180 C 0 0 2 0 0 0 0 0 0 0 0 0\n -2.0767 -0.1444 -0.8828 C ... |
CHEMBL1084430::en1_A2:S;A3:R;A5:R;A10:S;A12:S;A24:S;A26:S;A30:S | CHEMBL1084430 | 1 | 6 | 522 | [
"\n RDKit 3D\n\n 65 69 0 0 0 0 0 0 0 0999 V2000\n -2.4387 3.3672 1.1691 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.5108 2.3635 1.2645 O 0 0 0 0 0 0 0 0 0 0 0 0\n -3.2785 1.2754 0.8217 C 0 0 1 0 0 0 0 0 0 0 0 0\n -2.3155 0.3744 1.7324 C ... |
CHEMBL1075790::en3_A2:S;A3:R;A5:S;A7:S;A10:S;A13:S;A16:S;A17:R;A20:S;A22:R;A31:R;A35:S;A37:S | CHEMBL1075790 | 3 | 1 | 528 | [
"\n RDKit 3D\n\n 83 88 0 0 0 0 0 0 0 0999 V2000\n -7.6048 -3.0416 0.5019 C 0 0 0 0 0 0 0 0 0 0 0 0\n -7.3585 -2.4986 -0.5838 O 0 0 0 0 0 0 0 0 0 0 0 0\n -6.1157 -1.5677 -0.6994 C 0 0 2 0 0 0 0 0 0 0 0 0\n -6.0197 -0.2942 0.0936 C ... |
CHEMBL1076930::en4_A2:R;A3:R;A5:R;A9:S;A11:S;A23:S;A34:S;A38:S | CHEMBL1076930 | 4 | 10 | 529 | [
"\n RDKit 3D\n\n 81 85 0 0 0 0 0 0 0 0999 V2000\n -3.3116 -2.7367 2.8095 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.7016 -3.0268 1.6011 O 0 0 0 0 0 0 0 0 0 0 0 0\n -1.4420 -3.4541 1.4842 C 0 0 2 0 0 0 0 0 0 0 0 0\n -0.1519 -2.5447 1.6022 C ... |
CHEMBL1084430::en2_A2:R;A3:S;A5:R;A10:S;A12:S;A24:S;A26:S;A30:S | CHEMBL1084430 | 2 | 6 | 539 | [
"\n RDKit 3D\n\n 65 69 0 0 0 0 0 0 0 0999 V2000\n -1.9695 -1.8162 -0.8780 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.8087 -0.9586 -0.9568 O 0 0 0 0 0 0 0 0 0 0 0 0\n -2.3535 0.4714 -0.4113 C 0 0 2 0 0 0 0 0 0 0 0 0\n -2.4143 0.5087 1.1239 C ... |
CHEMBL1095699::en0_A7:S | CHEMBL1095699 | 0 | 2 | 545 | [
"\n RDKit 3D\n\n 19 18 0 0 0 0 0 0 0 0999 V2000\n 3.8608 -1.6597 -0.0419 N 0 0 0 0 0 1 0 0 0 0 0 0\n 3.5483 -0.8140 0.1726 N 0 0 0 0 0 2 0 0 0 0 0 0\n 3.0942 0.5640 0.2958 C 0 0 0 0 0 3 0 0 0 0 0 0\n 1.8673 0.8753 -0.2204 C ... |
CHEMBL1095699::en1_A7:R | CHEMBL1095699 | 1 | 1 | 547 | [
"\n RDKit 3D\n\n 19 18 0 0 0 0 0 0 0 0999 V2000\n 4.9430 -0.4474 0.6823 N 0 0 0 0 0 1 0 0 0 0 0 0\n 4.0761 -0.1114 0.5354 N 0 0 0 0 0 2 0 0 0 0 0 0\n 3.0199 0.6902 0.2500 C 0 0 0 0 0 3 0 0 0 0 0 0\n 1.9672 -0.0550 -0.3141 C ... |
CHEMBL105060::en4_A18:S;A24:R | CHEMBL105060 | 4 | 11 | 548 | [
"\n RDKit 3D\n\n 66 68 0 0 0 0 0 0 0 0999 V2000\n 0.8412 0.0842 1.2659 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.1743 0.7552 0.2419 N 0 0 0 0 0 0 0 0 0 0 0 0\n 2.2646 0.9369 -0.5476 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.5726 1.7032 -1.4431 O ... |
CHEMBL1091::en1_A7:R;A11:R;A12:S;A21:R;A23:R;A24:R;A27:S | CHEMBL1091 | 1 | 1 | 559 | [
"\n RDKit 3D\n\n 61 64 0 0 0 0 0 0 0 0999 V2000\n 6.6591 2.2132 -1.1246 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.5396 1.4404 -0.3396 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.5410 2.2382 -0.1219 O 0 0 0 0 0 0 0 0 0 0 0 0\n 5.8720 0.3447 0.0205 O ... |
CHEMBL1091::en2_A7:S;A11:S;A12:S;A21:R;A23:R;A24:R;A27:S | CHEMBL1091 | 2 | 2 | 560 | [
"\n RDKit 3D\n\n 61 64 0 0 0 0 0 0 0 0999 V2000\n 6.7743 -0.1829 0.1818 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.5521 -0.6219 0.9755 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.0545 0.3219 1.7686 O 0 0 0 0 0 0 0 0 0 0 0 0\n 5.1277 -1.6142 0.5889 O ... |
CHEMBL1091::en3_A7:R;A11:S;A12:S;A21:R;A23:R;A24:R;A27:S | CHEMBL1091 | 3 | 2 | 562 | [
"\n RDKit 3D\n\n 61 64 0 0 0 0 0 0 0 0999 V2000\n 6.2316 -2.0884 -1.1207 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.0494 -1.9167 -0.3032 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.9707 -1.7623 -0.7762 O 0 0 0 0 0 0 0 0 0 0 0 0\n 5.4128 -1.3301 0.9390 O ... |
CHEMBL1075790::en0_A2:S;A3:S;A5:R;A7:S;A10:S;A13:R;A16:S;A17:S;A20:S;A22:R;A31:S;A35:R;A37:S | CHEMBL1075790 | 0 | 1 | 564 | [
"\n RDKit 3D\n\n 83 88 0 0 0 0 0 0 0 0999 V2000\n -8.4655 2.0825 1.0317 C 0 0 0 0 0 0 0 0 0 0 0 0\n -7.0898 1.4606 0.7618 O 0 0 0 0 0 0 0 0 0 0 0 0\n -6.8266 0.2985 0.8909 C 0 0 2 0 0 0 0 0 0 0 0 0\n -5.2116 0.0553 0.9212 C ... |
CHEMBL1095097::en0_A4:R;A12:S;A14:S;A16:R;A18:R;A20:R;A23:S;A29:R | CHEMBL1095097 | 0 | 1 | 565 | [
"\n RDKit 3D\n\n 60 65 0 0 0 0 0 0 0 0999 V2000\n -0.8006 4.8916 -1.6880 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.1892 3.4195 -1.1691 O 0 0 0 0 0 0 0 0 0 0 0 0\n -0.7219 2.5935 -1.8839 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.0023 2.6735 -2.9032 O ... |
CHEMBL1091::en0_A7:S;A11:R;A12:S;A21:R;A23:R;A24:R;A27:S | CHEMBL1091 | 0 | 1 | 566 | [
"\n RDKit 3D\n\n 61 64 0 0 0 0 0 0 0 0999 V2000\n 6.6465 -2.2182 -2.1671 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.1556 -1.5665 -0.9651 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.3917 -1.4873 0.2046 O 0 0 0 0 0 0 0 0 0 0 0 0\n 5.4853 -0.4196 -1.4842 O ... |
CHEMBL1091::en4_A7:S;A11:R;A12:R;A21:R;A23:R;A24:R;A27:S | CHEMBL1091 | 4 | 2 | 567 | [
"\n RDKit 3D\n\n 61 64 0 0 0 0 0 0 0 0999 V2000\n 6.0493 1.2849 -0.7549 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.3612 -0.1569 -0.9663 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.9347 -0.2326 -2.0435 O 0 0 0 0 0 0 0 0 0 0 0 0\n 5.3391 -0.7426 0.1230 O ... |
CHEMBL1084173::en0_A5:R;A7:R;A8:S;A11:S;A16:R;A22:S;A26:R;A28:S;A31:R | CHEMBL1084173 | 0 | 7 | 569 | [
"\n RDKit 3D\n\n 94100 0 0 0 0 0 0 0 0999 V2000\n -1.3829 1.7510 -2.3982 O 0 0 0 0 0 0 0 0 0 0 0 0\n -1.2323 1.6142 -1.0832 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.3854 3.0263 -0.4584 O 0 0 0 0 0 0 0 0 0 0 0 0\n -0.7828 0.7504 -0.1574 C ... |
CHEMBL1084430::en4_A2:R;A3:R;A5:S;A10:S;A12:S;A24:S;A26:S;A30:S | CHEMBL1084430 | 4 | 8 | 576 | [
"\n RDKit 3D\n\n 65 69 0 0 0 0 0 0 0 0999 V2000\n -1.7526 -2.8161 -1.3764 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.9884 -1.6426 -1.1268 O 0 0 0 0 0 0 0 0 0 0 0 0\n -2.7564 -0.8897 -2.1285 C 0 0 2 0 0 0 0 0 0 0 0 0\n -2.2729 0.5371 -2.4010 C ... |
CHEMBL1076930::en0_A2:R;A3:R;A5:S;A9:S;A11:S;A23:S;A34:S;A38:S | CHEMBL1076930 | 0 | 12 | 584 | [
"\n RDKit 3D\n\n 81 85 0 0 0 0 0 0 0 0999 V2000\n -3.7434 -0.7592 -0.1454 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.5072 -1.5749 -0.5883 O 0 0 0 0 0 0 0 0 0 0 0 0\n -1.3849 -1.4591 0.2698 C 0 0 2 0 0 0 0 0 0 0 0 0\n -0.0002 -1.3045 -0.5585 C ... |
CHEMBL1095930::en0_A7:R;A15:R;A29:R | CHEMBL1095930 | 0 | 3 | 596 | [
"\n RDKit 3D\n\n 57 59 0 0 0 0 0 0 0 0999 V2000\n -7.8689 0.2561 2.5841 C 0 0 0 0 0 0 0 0 0 0 0 0\n -6.8786 0.0796 1.5976 O 0 0 0 0 0 0 0 0 0 0 0 0\n -5.5715 0.1512 2.0034 N 0 0 0 0 0 0 0 0 0 0 0 0\n -4.5477 0.0878 1.1348 C ... |
CHEMBL1095777::en0_A14:R | CHEMBL1095777 | 0 | 3 | 599 | [
"\n RDKit 3D\n\n 57 60 0 0 0 0 0 0 0 0999 V2000\n 6.7587 -1.4276 1.0112 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.4120 -0.1730 0.9042 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.0420 0.1108 0.3516 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.0598 0.0165 1.2518 C ... |
CHEMBL1095284::en1_A1:R;A5:R;A23:R | CHEMBL1095284 | 1 | 3 | 602 | [
"\n RDKit 3D\n\n 49 52 0 0 0 0 0 0 0 0999 V2000\n 2.1776 0.0675 3.6330 N 0 0 0 0 0 0 0 0 0 0 0 0\n 3.3400 -0.4721 2.8135 C 0 0 1 0 0 0 0 0 0 0 0 0\n 2.8976 -1.2907 1.7966 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.2157 -2.5161 1.8527 O ... |
CHEMBL1095284::en2_A1:S;A5:S;A23:R | CHEMBL1095284 | 2 | 4 | 605 | [
"\n RDKit 3D\n\n 49 52 0 0 0 0 0 0 0 0999 V2000\n -3.5467 -1.5615 2.2084 N 0 0 0 0 0 0 0 0 0 0 0 0\n -3.8044 -1.7758 0.8971 C 0 0 2 0 0 0 0 0 0 0 0 0\n -2.5783 -2.0628 0.0452 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.4607 -3.1821 -0.5066 O ... |
CHEMBL109480::en4_A7:S;A10:S;A13:S;A15:R;A20:S;A25:R | CHEMBL109480 | 4 | 1 | 609 | [
"\n RDKit 3D\n\n 85 86 0 0 0 0 0 0 0 0999 V2000\n 8.2723 -1.9062 0.2093 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.2450 -1.5785 -0.1594 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.8137 0.0363 0.1141 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.5422 -0.0315 0.6060 N ... |
CHEMBL1075790::en1_A2:S;A3:R;A5:S;A7:S;A10:R;A13:S;A16:S;A17:S;A20:R;A22:R;A31:R;A35:R;A37:R | CHEMBL1075790 | 1 | 2 | 610 | [
"\n RDKit 3D\n\n 83 88 0 0 0 0 0 0 0 0999 V2000\n -7.7693 2.9247 0.0343 C 0 0 0 0 0 0 0 0 0 0 0 0\n -7.2558 1.3846 0.1697 O 0 0 0 0 0 0 0 0 0 0 0 0\n -6.1666 1.3484 1.0594 C 0 0 2 0 0 0 0 0 0 0 0 0\n -4.7138 1.5576 0.3912 C ... |
CHEMBL1095284::en3_A1:R;A5:S;A23:R | CHEMBL1095284 | 3 | 3 | 612 | [
"\n RDKit 3D\n\n 49 52 0 0 0 0 0 0 0 0999 V2000\n -4.6760 -1.8756 -1.3165 N 0 0 0 0 0 0 0 0 0 0 0 0\n -4.5009 -1.9452 0.2331 C 0 0 1 0 0 0 0 0 0 0 0 0\n -3.0830 -1.6935 0.8381 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.7499 -2.1177 1.9496 O ... |
CHEMBL1075790::en4_A2:R;A3:R;A5:R;A7:R;A10:R;A13:S;A16:R;A17:S;A20:R;A22:S;A31:R;A35:S;A37:R | CHEMBL1075790 | 4 | 1 | 615 | [
"\n RDKit 3D\n\n 83 88 0 0 0 0 0 0 0 0999 V2000\n -8.4037 -0.3247 2.2757 C 0 0 0 0 0 0 0 0 0 0 0 0\n -7.1257 -0.1882 1.7056 O 0 0 0 0 0 0 0 0 0 0 0 0\n -7.2781 0.6336 0.4478 C 0 0 1 0 0 0 0 0 0 0 0 0\n -6.0406 1.5794 0.2209 C ... |
CHEMBL1075790::en2_A2:R;A3:R;A5:S;A7:S;A10:R;A13:S;A16:R;A17:S;A20:S;A22:R;A31:S;A35:S;A37:R | CHEMBL1075790 | 2 | 1 | 616 | [
"\n RDKit 3D\n\n 83 88 0 0 0 0 0 0 0 0999 V2000\n -6.0284 -2.3737 0.8489 C 0 0 0 0 0 0 0 0 0 0 0 0\n -6.2343 -1.5583 0.0178 O 0 0 0 0 0 0 0 0 0 0 0 0\n -7.0098 -0.2977 0.4946 C 0 0 1 0 0 0 0 0 0 0 0 0\n -6.2501 0.5865 1.5226 C ... |
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