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 |
|---|---|---|---|---|---|
CHEMBL1201048::en3_A5:S;A8:S;A9:R;A12:R;A16:R;A19:S;A21:R;A24:S | CHEMBL1201048 | 3 | 1 | 2,626 | [
"\n RDKit 3D\n\n 62 65 0 0 0 0 0 0 0 0999 V2000\n 7.1407 0.9577 1.1783 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.1559 -0.2883 1.0183 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.9374 0.5399 0.4132 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.6626 1.6400 0.5683 O ... |
CHEMBL1201112::en3_A12:S;A14:S;A17:R;A19:S | CHEMBL1201112 | 3 | 1 | 2,627 | [
"\n RDKit 3D\n\n 36 38 0 0 0 0 0 0 0 0999 V2000\n 5.3003 -0.0860 -0.4191 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.3237 0.6275 -0.5178 O 0 0 0 0 0 0 0 0 0 0 0 0\n 3.1308 0.3883 -0.2825 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.0431 -0.8991 0.1095 N ... |
CHEMBL1200688::en1_A10:S;A11:S;A13:R;A14:R;A16:S;A18:R;A20:S;A24:S;A26:R;A29:S;A34:R;A37:S;A40:R;A42:S;A46:S;A49:S;A53:R;A56:R | CHEMBL1200688 | 1 | 4 | 2,628 | [
"\n RDKit 3D\n\n135137 0 0 0 0 0 0 0 0999 V2000\n 7.7461 0.7481 2.4340 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.6356 1.3734 2.0858 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.4388 1.0363 2.5570 O 0 0 0 0 0 0 0 0 0 0 0 0\n 4.9711 0.0147 1.8445 C ... |
CHEMBL1199324::en3_A1:R;A3:R;A19:R | CHEMBL1199324 | 3 | 8 | 2,632 | [
"\n RDKit 3D\n\n 63 66 0 0 0 0 0 0 0 0999 V2000\n -4.2848 -1.0294 2.5240 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.0040 -0.4053 2.1426 C 0 0 1 0 0 0 0 0 0 0 0 0\n -1.8225 -1.0070 2.2157 O 0 0 0 0 0 0 0 0 0 0 0 0\n -0.4852 -0.3846 2.1237 C ... |
CHEMBL1200975::en2_A1:R;A3:S;A4:S;A6:S;A14:S;A16:S;A18:R;A21:S;A23:R | CHEMBL1200975 | 2 | 1 | 2,640 | [
"\n RDKit 3D\n\n 70 73 0 0 0 0 0 0 0 0999 V2000\n 1.8998 -0.1004 -2.7866 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.9788 -1.4325 -2.5258 C 0 0 2 0 0 0 0 0 0 0 0 0\n -0.4229 -0.7192 -2.8359 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.9625 -0.6601 -1.4530 C ... |
CHEMBL1201129::en2_A5:S;A7:R;A9:S | CHEMBL1201129 | 2 | 1 | 2,641 | [
"\n RDKit 3D\n\n 28 29 0 0 0 0 0 0 0 0999 V2000\n 4.7128 -0.0708 1.0143 N 0 0 0 0 0 0 0 0 0 0 0 0\n 3.5114 0.0101 0.9072 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.2109 1.5549 0.9421 N 0 0 0 0 0 0 0 0 0 0 0 0\n 2.0461 1.7739 0.7629 C ... |
CHEMBL1201112::en4_A12:R;A14:R;A17:S;A19:S | CHEMBL1201112 | 4 | 1 | 2,642 | [
"\n RDKit 3D\n\n 36 38 0 0 0 0 0 0 0 0999 V2000\n 5.5576 -1.1414 -0.6468 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.3256 -1.6520 -0.9463 O 0 0 0 0 0 0 0 0 0 0 0 0\n 3.3947 -0.6346 -0.5013 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.7879 0.3533 0.2718 N ... |
CHEMBL1201129::en3_A5:R;A7:R;A9:S | CHEMBL1201129 | 3 | 1 | 2,643 | [
"\n RDKit 3D\n\n 28 29 0 0 0 0 0 0 0 0999 V2000\n 4.5463 -0.5309 0.6231 N 0 0 0 0 0 0 0 0 0 0 0 0\n 3.3809 -0.6446 0.2682 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.7452 0.7265 0.5948 N 0 0 0 0 0 0 0 0 0 0 0 0\n 1.6014 0.7439 0.1954 C ... |
CHEMBL1200688::en0_A10:S;A11:R;A13:S;A14:R;A16:S;A18:S;A20:R;A24:R;A26:S;A29:R;A34:S;A37:R;A40:R;A42:R;A46:S;A49:R;A53:R;A56:S | CHEMBL1200688 | 0 | 4 | 2,644 | [
"\n RDKit 3D\n\n135137 0 0 0 0 0 0 0 0999 V2000\n 9.9921 3.3902 1.7521 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.5901 2.0505 0.9786 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.2894 2.5024 0.5009 O 0 0 0 0 0 0 0 0 0 0 0 0\n 7.3709 2.1570 1.3237 C ... |
CHEMBL1201116::en2_A4:R;A5:S;A9:S;A23:R | CHEMBL1201116 | 2 | 1 | 2,648 | [
"\n RDKit 3D\n\n 50 53 0 0 0 0 0 0 0 0999 V2000\n -3.8424 2.3474 0.7553 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.9837 0.8512 0.0947 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.3968 0.9968 -0.4102 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.7318 0.9668 -1.3832 S ... |
CHEMBL1201048::en1_A5:S;A8:R;A9:R;A12:R;A16:R;A19:S;A21:R;A24:S | CHEMBL1201048 | 1 | 1 | 2,649 | [
"\n RDKit 3D\n\n 62 65 0 0 0 0 0 0 0 0999 V2000\n 6.4398 0.9468 -1.4851 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.2521 -0.5359 -0.5988 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.3403 -0.0149 0.5416 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.7685 0.1675 1.6706 O ... |
CHEMBL1201101::en3_A1:R;A4:S;A5:S;A14:R;A16:S;A19:S | CHEMBL1201101 | 3 | 1 | 2,650 | [
"\n RDKit 3D\n\n 70 74 0 0 0 0 0 0 0 0999 V2000\n 0.0398 2.3406 -0.5021 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.4082 0.7394 -0.6748 C 0 0 1 0 0 0 0 0 0 0 0 0\n -0.7589 0.2607 0.6373 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.9920 -0.5448 0.5789 C ... |
CHEMBL1201064::en0_A4:R;A10:R;A11:S;A13:S;A21:S;A23:S;A25:R;A28:S | CHEMBL1201064 | 0 | 1 | 2,651 | [
"\n RDKit 3D\n\n 61 64 0 0 0 0 0 0 0 0999 V2000\n 2.6465 -3.2568 1.4719 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.2936 -2.2206 0.9223 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.4940 -1.7602 0.7743 O 0 0 0 0 0 0 0 0 0 0 0 0\n 2.4276 -1.2397 0.4978 O ... |
CHEMBL1201116::en3_A4:S;A5:S;A9:S;A23:R | CHEMBL1201116 | 3 | 1 | 2,652 | [
"\n RDKit 3D\n\n 50 53 0 0 0 0 0 0 0 0999 V2000\n 1.3528 2.2583 0.6366 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.3526 0.8429 0.7330 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.4879 1.1962 1.7543 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.4469 -0.4716 1.1648 S ... |
CHEMBL1201048::en4_A5:R;A8:R;A9:S;A12:R;A16:R;A19:S;A21:R;A24:S | CHEMBL1201048 | 4 | 1 | 2,653 | [
"\n RDKit 3D\n\n 62 65 0 0 0 0 0 0 0 0999 V2000\n 5.5028 0.4453 -2.2399 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.2578 -0.1566 -0.8269 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.3137 -0.1388 0.3108 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.6602 0.0611 1.4589 O ... |
CHEMBL1201101::en4_A1:S;A4:R;A5:R;A14:R;A16:S;A19:S | CHEMBL1201101 | 4 | 4 | 2,654 | [
"\n RDKit 3D\n\n 70 74 0 0 0 0 0 0 0 0999 V2000\n 0.4372 -1.7748 0.8861 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.0941 -1.1537 -0.2312 C 0 0 2 0 0 0 0 0 0 0 0 0\n 0.3057 0.5563 0.0660 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.9533 1.2548 0.0393 C ... |
CHEMBL1201134::en2_A7:S;A11:R;A12:S;A16:R | CHEMBL1201134 | 2 | 5 | 2,658 | [
"\n RDKit 3D\n\n 59 60 0 0 0 0 0 0 0 0999 V2000\n 5.0683 -1.8481 1.9980 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.2120 -0.8519 1.1573 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.3858 -1.0889 -0.2973 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.6419 0.0247 -1.2876 C ... |
CHEMBL1201134::en0_A7:S;A11:S;A12:S;A16:R | CHEMBL1201134 | 0 | 2 | 2,663 | [
"\n RDKit 3D\n\n 59 60 0 0 0 0 0 0 0 0999 V2000\n -6.6067 2.9426 0.2358 C 0 0 0 0 0 0 0 0 0 0 0 0\n -6.1216 1.5364 -0.4978 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.5513 0.6284 0.3792 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.9951 -0.6322 -0.4092 C ... |
CHEMBL1201134::en3_A7:R;A11:R;A12:S;A16:R | CHEMBL1201134 | 3 | 4 | 2,665 | [
"\n RDKit 3D\n\n 59 60 0 0 0 0 0 0 0 0999 V2000\n -8.1351 0.2051 -1.3708 C 0 0 0 0 0 0 0 0 0 0 0 0\n -7.7005 -0.5278 0.1184 C 0 0 0 0 0 0 0 0 0 0 0 0\n -6.4793 0.4015 0.7504 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.0792 0.0539 0.0354 C ... |
CHEMBL1201012::en4_A4:R;A6:R;A7:R;A9:S;A17:R;A19:R;A20:R;A23:S;A25:S | CHEMBL1201012 | 4 | 1 | 2,669 | [
"\n RDKit 3D\n\n 64 68 0 0 0 0 0 0 0 0999 V2000\n 3.2839 -1.0225 2.1591 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.9302 -0.8034 1.9356 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.9637 -1.4967 2.6429 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.8121 0.7186 2.2896 O ... |
CHEMBL1201134::en4_A7:S;A11:S;A12:R;A16:R | CHEMBL1201134 | 4 | 2 | 2,670 | [
"\n RDKit 3D\n\n 59 60 0 0 0 0 0 0 0 0999 V2000\n 7.7250 0.6095 2.4023 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.3400 0.4295 2.1159 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.1919 1.0131 0.6392 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.8081 1.0627 0.2069 C ... |
CHEMBL1201134::en1_A7:R;A11:S;A12:S;A16:R | CHEMBL1201134 | 1 | 4 | 2,672 | [
"\n RDKit 3D\n\n 59 60 0 0 0 0 0 0 0 0999 V2000\n 7.1220 -0.9636 0.8168 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.6774 -0.5940 2.2306 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.2089 -0.0678 2.1898 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.9327 1.1162 1.3245 C ... |
CHEMBL1201116::en4_A4:R;A5:R;A9:R;A23:R | CHEMBL1201116 | 4 | 1 | 2,676 | [
"\n RDKit 3D\n\n 50 53 0 0 0 0 0 0 0 0999 V2000\n 3.5238 0.1228 -1.7335 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.8779 -0.4959 -0.1907 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.2684 -0.9776 -0.0804 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.6613 -1.5052 0.3558 S ... |
CHEMBL1201101::en1_A1:R;A4:R;A5:S;A14:R;A16:S;A19:S | CHEMBL1201101 | 1 | 4 | 2,677 | [
"\n RDKit 3D\n\n 70 74 0 0 0 0 0 0 0 0999 V2000\n -0.3545 -1.9392 -0.6311 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.2906 -0.7384 0.0838 C 0 0 1 0 0 0 0 0 0 0 0 0\n -0.8305 0.5124 -0.9078 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.2425 0.3024 -1.1351 C ... |
CHEMBL1201192::en1_A4:R | CHEMBL1201192 | 1 | 2 | 2,681 | [
"\n RDKit 3D\n\n 34 35 0 0 0 0 0 0 0 0999 V2000\n 3.6431 0.6810 0.8225 N 0 0 0 0 0 0 0 0 0 0 0 0\n 2.7382 1.3706 0.7082 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.3337 2.3454 1.5442 O 0 0 0 0 0 0 0 0 0 0 0 0\n 2.3365 1.5226 -0.7250 C ... |
CHEMBL1201064::en3_A4:S;A10:S;A11:S;A13:S;A21:S;A23:S;A25:R;A28:S | CHEMBL1201064 | 3 | 1 | 2,683 | [
"\n RDKit 3D\n\n 61 64 0 0 0 0 0 0 0 0999 V2000\n 5.7836 0.2526 1.2647 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.7669 -0.7459 0.7200 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.7355 -1.7294 0.7469 O 0 0 0 0 0 0 0 0 0 0 0 0\n 4.0227 0.2691 0.1261 O ... |
CHEMBL1201146::en0_A2:R;A9:R;A10:R;A19:R;A20:R;A23:S | CHEMBL1201146 | 0 | 1 | 2,684 | [
"\n RDKit 3D\n\n 53 56 0 0 0 0 0 0 0 0999 V2000\n -3.7442 1.4404 2.2792 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.2547 0.6054 1.4544 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.8019 0.0615 0.2883 C 0 0 2 0 0 0 0 0 0 0 0 0\n -3.7231 0.1370 -0.7518 O ... |
CHEMBL1201139::en2_A4:R;A10:S;A11:R;A21:R;A23:R;A26:S | CHEMBL1201139 | 2 | 1 | 2,685 | [
"\n RDKit 3D\n\n 60 63 0 0 0 0 0 0 0 0999 V2000\n -3.9234 -1.2657 2.7917 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.3274 -1.5102 1.4735 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.8638 -2.2836 0.9413 O 0 0 0 0 0 0 0 0 0 0 0 0\n -3.3464 -0.1228 0.9219 O ... |
CHEMBL1201192::en0_A4:S | CHEMBL1201192 | 0 | 2 | 2,686 | [
"\n RDKit 3D\n\n 34 35 0 0 0 0 0 0 0 0999 V2000\n 3.8007 0.3723 0.5054 N 0 0 0 0 0 0 0 0 0 0 0 0\n 2.9819 1.0843 0.1978 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.9906 1.7894 -0.9175 O 0 0 0 0 0 0 0 0 0 0 0 0\n 2.1029 1.6432 1.2695 C ... |
CHEMBL1201064::en4_A4:R;A10:R;A11:R;A13:S;A21:S;A23:S;A25:R;A28:S | CHEMBL1201064 | 4 | 1 | 2,688 | [
"\n RDKit 3D\n\n 61 64 0 0 0 0 0 0 0 0999 V2000\n -5.3053 -2.1936 -1.2439 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.5706 -1.4203 -0.1846 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.8127 -1.1058 0.9757 O 0 0 0 0 0 0 0 0 0 0 0 0\n -3.5452 -0.5032 -0.8363 O ... |
CHEMBL1200975::en4_A1:R;A3:R;A4:R;A6:S;A14:S;A16:S;A18:R;A21:S;A23:R | CHEMBL1200975 | 4 | 1 | 2,689 | [
"\n RDKit 3D\n\n 70 73 0 0 0 0 0 0 0 0999 V2000\n 1.2728 1.3984 1.5681 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.7083 1.6836 0.3822 C 0 0 2 0 0 0 0 0 0 0 0 0\n -0.7909 1.9773 0.4981 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.3083 1.2994 -0.7657 C ... |
CHEMBL1201109::en1_A4:S;A6:R;A7:S;A16:R;A18:R;A19:R;A22:S;A24:S | CHEMBL1201109 | 1 | 1 | 2,690 | [
"\n RDKit 3D\n\n 62 66 0 0 0 0 0 0 0 0999 V2000\n 5.1833 -0.7529 0.1348 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.8206 -1.3068 0.5497 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.7527 -2.5011 1.1259 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.4115 -0.1546 1.4631 O ... |
CHEMBL1200989::en0_A8:S;A14:R;A17:R;A18:R;A19:S;A20:R;A23:S;A25:S;A34:S | CHEMBL1200989 | 0 | 1 | 2,691 | [
"\n RDKit 3D\n\n 73 76 0 0 0 0 0 0 0 0999 V2000\n 4.0318 -4.7778 0.6429 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.5834 -3.5345 0.9044 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.4777 -2.4318 1.3741 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.3941 -2.7612 1.3706 O ... |
CHEMBL1201193::en0_A9:R | CHEMBL1201193 | 0 | 4 | 2,692 | [
"\n RDKit 3D\n\n 49 50 0 0 0 0 0 0 0 0999 V2000\n 3.7100 2.1167 -2.7688 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.5824 1.0953 -1.4009 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.6634 0.1363 -1.6635 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.5181 -0.7468 -0.4098 C ... |
CHEMBL1201191::en1_A11:S | CHEMBL1201191 | 1 | 3 | 2,696 | [
"\n RDKit 3D\n\n 52 54 0 0 0 0 0 0 0 0999 V2000\n 6.5017 -1.5858 -2.3571 O 0 0 0 0 0 0 0 0 0 0 0 0\n 6.3602 -0.8342 -1.5514 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.2472 0.6180 -2.0347 O 0 0 0 0 0 0 0 0 0 0 0 0\n 6.3505 -0.7432 -0.0445 C ... |
CHEMBL1201201::en0_A2:R | CHEMBL1201201 | 0 | 1 | 2,699 | [
"\n RDKit 3D\n\n 26 26 0 0 0 0 0 0 0 0999 V2000\n 3.4770 0.1579 0.6974 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.5400 0.4042 -0.1208 N 0 0 0 0 0 0 0 0 0 0 0 0\n 1.2322 0.1623 0.1834 C 0 0 2 0 0 0 0 0 0 0 0 0\n 1.2709 -1.4014 0.2017 C ... |
CHEMBL1201193::en1_A9:S | CHEMBL1201193 | 1 | 3 | 2,700 | [
"\n RDKit 3D\n\n 49 50 0 0 0 0 0 0 0 0999 V2000\n -4.7225 1.3203 0.9497 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.0584 -0.0633 1.8183 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.7352 0.4825 2.5490 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.4632 0.7249 1.6099 C ... |
CHEMBL1201201::en1_A2:S | CHEMBL1201201 | 1 | 1 | 2,703 | [
"\n RDKit 3D\n\n 26 26 0 0 0 0 0 0 0 0999 V2000\n 3.5058 -0.5371 0.3825 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.4738 -0.7320 -0.4330 N 0 0 0 0 0 0 0 0 0 0 0 0\n 1.2502 -0.0602 0.1166 C 0 0 1 0 0 0 0 0 0 0 0 0\n 1.3109 1.4320 0.1559 C ... |
CHEMBL1201191::en0_A11:R | CHEMBL1201191 | 0 | 2 | 2,704 | [
"\n RDKit 3D\n\n 52 54 0 0 0 0 0 0 0 0999 V2000\n 8.8745 0.4297 0.4749 O 0 0 0 0 0 0 0 0 0 0 0 0\n 7.9137 -0.1544 0.1358 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.8447 -0.8752 -0.8005 O 0 0 0 0 0 0 0 0 0 0 0 0\n 6.6821 0.5587 0.5839 C ... |
CHEMBL1201139::en3_A4:S;A10:S;A11:R;A21:R;A23:R;A26:S | CHEMBL1201139 | 3 | 1 | 2,706 | [
"\n RDKit 3D\n\n 60 63 0 0 0 0 0 0 0 0999 V2000\n -6.3361 -0.6513 0.8913 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.2273 -0.6481 -0.0948 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.4524 -0.3430 -1.2718 O 0 0 0 0 0 0 0 0 0 0 0 0\n -3.8814 -0.4252 0.4119 O ... |
CHEMBL1201151::en1_A2:S;A6:R;A7:R;A18:R;A21:S | CHEMBL1201151 | 1 | 1 | 2,707 | [
"\n RDKit 3D\n\n 49 52 0 0 0 0 0 0 0 0999 V2000\n -5.9402 -0.6869 -0.5400 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.9083 -0.3429 0.0631 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.8040 0.6151 0.7115 C 0 0 1 0 0 0 0 0 0 0 0 0\n -4.1817 1.8629 1.0840 O ... |
CHEMBL1201139::en1_A4:S;A10:R;A11:R;A21:R;A23:R;A26:S | CHEMBL1201139 | 1 | 1 | 2,708 | [
"\n RDKit 3D\n\n 60 63 0 0 0 0 0 0 0 0999 V2000\n -5.6840 1.6301 1.4028 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.7456 0.9141 0.3805 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.9799 1.2310 -0.7965 O 0 0 0 0 0 0 0 0 0 0 0 0\n -3.5372 0.4962 0.8319 O ... |
CHEMBL1201139::en4_A4:R;A10:R;A11:S;A21:R;A23:R;A26:S | CHEMBL1201139 | 4 | 1 | 2,709 | [
"\n RDKit 3D\n\n 60 63 0 0 0 0 0 0 0 0999 V2000\n 5.0870 2.6413 0.8266 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.6923 1.3331 0.0328 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.3030 1.1592 -0.9494 O 0 0 0 0 0 0 0 0 0 0 0 0\n 3.6573 1.0071 0.4828 O ... |
CHEMBL1201139::en0_A4:R;A10:R;A11:R;A21:R;A23:R;A26:S | CHEMBL1201139 | 0 | 1 | 2,710 | [
"\n RDKit 3D\n\n 60 63 0 0 0 0 0 0 0 0999 V2000\n 4.3203 -3.2824 0.6957 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.8658 -2.1581 1.2815 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.9989 -1.5226 2.3979 O 0 0 0 0 0 0 0 0 0 0 0 0\n 3.3615 -1.3410 0.2736 O ... |
CHEMBL1201109::en2_A4:R;A6:S;A7:S;A16:R;A18:R;A19:R;A22:S;A24:S | CHEMBL1201109 | 2 | 1 | 2,711 | [
"\n RDKit 3D\n\n 62 66 0 0 0 0 0 0 0 0999 V2000\n -5.0554 0.3069 -1.4454 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.4586 0.3305 -1.5045 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.0035 0.3846 -2.9666 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.9972 1.8113 -1.0574 O ... |
CHEMBL1201151::en2_A2:R;A6:S;A7:R;A18:R;A21:S | CHEMBL1201151 | 2 | 1 | 2,712 | [
"\n RDKit 3D\n\n 49 52 0 0 0 0 0 0 0 0999 V2000\n -2.0863 -0.5470 -3.3072 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.5489 -0.4668 -2.1771 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.2372 0.1145 -0.9660 C 0 0 2 0 0 0 0 0 0 0 0 0\n -4.4401 -0.4878 -1.0846 O ... |
CHEMBL1200647::en0_A1:S;A16:R;A18:S;A20:S;A22:S;A24:S;A26:R;A29:S;A31:R;A35:S;A41:R;A44:S;A47:R;A61:S;A62:R;A65:S;A67:R | CHEMBL1200647 | 0 | 5 | 2,713 | [
"\n RDKit 3D\n\n163165 0 0 0 0 0 0 0 0999 V2000\n 7.8819 -2.5041 -0.0160 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.7568 -1.7659 0.1461 C 0 0 1 0 0 0 0 0 0 0 0 0\n 5.9612 -1.8429 1.3628 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.9280 -1.1784 2.4860 C ... |
CHEMBL1201146::en3_A2:S;A9:S;A10:R;A19:R;A20:R;A23:S | CHEMBL1201146 | 3 | 1 | 2,718 | [
"\n RDKit 3D\n\n 53 56 0 0 0 0 0 0 0 0999 V2000\n 4.2324 -2.3086 1.5747 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.6465 -1.7844 1.0023 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.8691 -0.6595 0.2056 C 0 0 1 0 0 0 0 0 0 0 0 0\n 3.1873 0.6645 0.6385 O ... |
CHEMBL1201146::en1_A2:S;A9:R;A10:R;A19:R;A20:R;A23:S | CHEMBL1201146 | 1 | 1 | 2,719 | [
"\n RDKit 3D\n\n 53 56 0 0 0 0 0 0 0 0999 V2000\n -4.1207 -1.6898 -2.7439 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.5297 -1.3964 -1.6712 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.9700 -0.6141 -0.4378 C 0 0 1 0 0 0 0 0 0 0 0 0\n -3.8995 0.3045 -0.0543 O ... |
CHEMBL1201146::en4_A2:R;A9:R;A10:S;A19:R;A20:R;A23:S | CHEMBL1201146 | 4 | 1 | 2,720 | [
"\n RDKit 3D\n\n 53 56 0 0 0 0 0 0 0 0999 V2000\n -4.2094 -2.9912 0.4015 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.5114 -2.2169 0.1658 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.7876 -0.7813 -0.2111 C 0 0 2 0 0 0 0 0 0 0 0 0\n -3.5562 0.3222 0.0496 O ... |
CHEMBL1201146::en2_A2:R;A9:S;A10:R;A19:R;A20:R;A23:S | CHEMBL1201146 | 2 | 1 | 2,721 | [
"\n RDKit 3D\n\n 53 56 0 0 0 0 0 0 0 0999 V2000\n -1.3334 3.3649 1.1912 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.1740 2.6884 1.0628 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.1761 2.3374 0.8324 C 0 0 2 0 0 0 0 0 0 0 0 0\n 2.1582 2.7545 1.8579 O ... |
CHEMBL1201195::en1_A2:S;A29:R | CHEMBL1201195 | 1 | 3 | 2,722 | [
"\n RDKit 3D\n\n 47 49 0 0 0 0 0 0 0 0999 V2000\n 2.5044 2.9422 0.7605 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.0900 1.6156 1.5654 O 0 0 0 0 0 0 0 0 0 0 0 0\n 1.6539 0.8032 0.7642 C 0 0 1 0 0 0 0 0 0 0 0 0\n 2.6524 0.3207 -0.2561 N ... |
CHEMBL1200647::en2_A1:R;A16:S;A18:S;A20:S;A22:S;A24:R;A26:S;A29:S;A31:S;A35:R;A41:S;A44:S;A47:S;A61:R;A62:R;A65:R;A67:S | CHEMBL1200647 | 2 | 3 | 2,725 | [
"\n RDKit 3D\n\n163165 0 0 0 0 0 0 0 0999 V2000\n 4.9519 -0.0331 4.1185 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.6151 -0.2890 2.7539 C 0 0 2 0 0 0 0 0 0 0 0 0\n 3.1968 -0.4781 2.7084 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.3018 0.1537 2.1019 C ... |
CHEMBL1201195::en2_A2:R;A29:S | CHEMBL1201195 | 2 | 5 | 2,728 | [
"\n RDKit 3D\n\n 47 49 0 0 0 0 0 0 0 0999 V2000\n 2.0963 2.4235 -2.4109 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.2699 2.4890 -1.2460 O 0 0 0 0 0 0 0 0 0 0 0 0\n 1.2288 1.7184 -0.2870 C 0 0 2 0 0 0 0 0 0 0 0 0\n 2.4751 1.7132 0.5661 N ... |
CHEMBL1201148::en2_A1:R;A3:S;A4:S;A13:R;A15:R;A19:S;A21:S | CHEMBL1201148 | 2 | 1 | 2,733 | [
"\n RDKit 3D\n\n 55 58 0 0 0 0 0 0 0 0999 V2000\n -4.2724 0.3200 0.7597 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.0971 -0.8164 0.3549 C 0 0 2 0 0 0 0 0 0 0 0 0\n -1.8874 -0.8162 1.3202 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.5285 -0.7055 0.4732 C ... |
CHEMBL1201101::en2_A1:S;A4:S;A5:S;A14:R;A16:S;A19:S | CHEMBL1201101 | 2 | 5 | 2,734 | [
"\n RDKit 3D\n\n 70 74 0 0 0 0 0 0 0 0999 V2000\n 0.1194 -1.2073 -1.0263 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.1702 -0.4964 0.2514 C 0 0 2 0 0 0 0 0 0 0 0 0\n -0.7974 -1.1218 1.3431 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.1266 -1.5820 0.9339 C ... |
CHEMBL1201165::en0_A2:R;A6:R;A7:R;A22:R;A25:S | CHEMBL1201165 | 0 | 1 | 2,739 | [
"\n RDKit 3D\n\n 59 63 0 0 0 0 0 0 0 0999 V2000\n -5.5032 2.1906 1.3716 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.3089 1.0742 0.7156 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.3290 0.1578 -0.2124 C 0 0 2 0 0 0 0 0 0 0 0 0\n -6.1927 0.3807 -1.2346 O ... |
CHEMBL1201151::en0_A2:R;A6:R;A7:R;A18:R;A21:S | CHEMBL1201151 | 0 | 1 | 2,740 | [
"\n RDKit 3D\n\n 49 52 0 0 0 0 0 0 0 0999 V2000\n -4.5781 0.7016 2.7055 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.8706 0.0196 1.9072 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.1799 -0.4308 0.7890 C 0 0 2 0 0 0 0 0 0 0 0 0\n -4.0520 -1.2014 0.0297 O ... |
CHEMBL1201165::en4_A2:R;A6:R;A7:S;A22:R;A25:S | CHEMBL1201165 | 4 | 1 | 2,741 | [
"\n RDKit 3D\n\n 59 63 0 0 0 0 0 0 0 0999 V2000\n -7.2200 0.3229 -1.7565 C 0 0 0 0 0 0 0 0 0 0 0 0\n -6.2966 0.2550 -0.8058 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.2948 0.6148 0.2621 C 0 0 2 0 0 0 0 0 0 0 0 0\n -5.8687 0.1492 1.4394 O ... |
CHEMBL1201195::en3_A2:S;A29:S | CHEMBL1201195 | 3 | 3 | 2,742 | [
"\n RDKit 3D\n\n 47 49 0 0 0 0 0 0 0 0999 V2000\n 2.9926 -0.4191 2.5699 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.3408 0.2801 1.8458 O 0 0 0 0 0 0 0 0 0 0 0 0\n 1.8495 -0.0434 0.6700 C 0 0 1 0 0 0 0 0 0 0 0 0\n 2.8156 0.1072 -0.4614 N ... |
CHEMBL1201195::en0_A2:R;A29:R | CHEMBL1201195 | 0 | 3 | 2,745 | [
"\n RDKit 3D\n\n 47 49 0 0 0 0 0 0 0 0999 V2000\n -2.6853 -2.2473 -2.8219 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.1607 -1.2576 -2.0650 O 0 0 0 0 0 0 0 0 0 0 0 0\n -2.1931 -1.0485 -0.7017 C 0 0 2 0 0 0 0 0 0 0 0 0\n -3.3589 -1.5229 -0.1230 N ... |
CHEMBL1201151::en4_A2:R;A6:R;A7:S;A18:R;A21:S | CHEMBL1201151 | 4 | 1 | 2,748 | [
"\n RDKit 3D\n\n 49 52 0 0 0 0 0 0 0 0999 V2000\n -4.1579 2.5087 1.4813 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.9773 1.4163 0.7967 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.9504 0.5055 -0.1369 C 0 0 2 0 0 0 0 0 0 0 0 0\n -4.8697 0.7570 -1.0897 O ... |
CHEMBL1201109::en3_A4:S;A6:S;A7:S;A16:R;A18:R;A19:R;A22:S;A24:S | CHEMBL1201109 | 3 | 1 | 2,749 | [
"\n RDKit 3D\n\n 62 66 0 0 0 0 0 0 0 0999 V2000\n -3.7228 -1.2231 2.7102 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.9428 -1.0398 1.3625 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.4170 -0.6153 1.1872 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.4161 -1.8695 0.4330 O ... |
CHEMBL1201151::en3_A2:S;A6:S;A7:R;A18:R;A21:S | CHEMBL1201151 | 3 | 1 | 2,750 | [
"\n RDKit 3D\n\n 49 52 0 0 0 0 0 0 0 0999 V2000\n -6.0373 -0.8941 -1.3637 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.0148 -0.4552 -0.8659 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.8597 0.6106 -0.5157 C 0 0 1 0 0 0 0 0 0 0 0 0\n -3.6598 1.6296 -1.4659 O ... |
CHEMBL1201148::en0_A1:R;A3:R;A4:S;A13:R;A15:R;A19:S;A21:S | CHEMBL1201148 | 0 | 1 | 2,751 | [
"\n RDKit 3D\n\n 55 58 0 0 0 0 0 0 0 0999 V2000\n 2.5993 -0.3804 2.8284 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.4385 0.3326 1.7380 C 0 0 2 0 0 0 0 0 0 0 0 0\n 1.0016 0.9978 1.6449 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.8039 1.1234 0.1434 C ... |
CHEMBL1201148::en3_A1:S;A3:S;A4:S;A13:R;A15:R;A19:S;A21:S | CHEMBL1201148 | 3 | 1 | 2,752 | [
"\n RDKit 3D\n\n 55 58 0 0 0 0 0 0 0 0999 V2000\n -4.4952 -1.1318 1.3900 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.3704 -0.4111 0.8585 C 0 0 1 0 0 0 0 0 0 0 0 0\n -2.0523 -0.0910 1.6909 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.8333 -0.1114 0.6664 C ... |
CHEMBL1201165::en2_A2:R;A6:S;A7:R;A22:R;A25:S | CHEMBL1201165 | 2 | 1 | 2,753 | [
"\n RDKit 3D\n\n 59 63 0 0 0 0 0 0 0 0999 V2000\n 4.8025 1.6892 2.4253 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.9715 0.7565 1.5878 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.1838 0.0331 0.4801 C 0 0 2 0 0 0 0 0 0 0 0 0\n 6.3128 -0.9078 0.7809 O ... |
CHEMBL1201222::en1_A1:S;A12:R | CHEMBL1201222 | 1 | 3 | 2,754 | [
"\n RDKit 3D\n\n 44 44 0 0 0 0 0 0 0 0999 V2000\n -2.3016 -1.5273 -0.9806 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.9455 -0.4614 -0.0651 C 0 0 1 0 0 0 0 0 0 0 0 0\n -2.7544 -0.2064 1.2203 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.1215 -0.0277 0.8971 C ... |
CHEMBL1201222::en0_A1:R;A12:R | CHEMBL1201222 | 0 | 4 | 2,757 | [
"\n RDKit 3D\n\n 44 44 0 0 0 0 0 0 0 0999 V2000\n -1.2257 -3.2089 0.8765 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.6918 -1.9853 0.9666 C 0 0 2 0 0 0 0 0 0 0 0 0\n -3.0658 -1.7164 0.3259 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.3534 -0.3358 0.0291 C ... |
CHEMBL1201222::en2_A1:R;A12:S | CHEMBL1201222 | 2 | 5 | 2,761 | [
"\n RDKit 3D\n\n 44 44 0 0 0 0 0 0 0 0999 V2000\n -1.6057 -0.6911 -1.6119 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.4792 -0.5516 -0.0188 C 0 0 2 0 0 0 0 0 0 0 0 0\n -2.2082 0.9679 0.2832 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.6074 0.7096 0.3458 C ... |
CHEMBL1201148::en1_A1:S;A3:R;A4:S;A13:R;A15:R;A19:S;A21:S | CHEMBL1201148 | 1 | 1 | 2,766 | [
"\n RDKit 3D\n\n 55 58 0 0 0 0 0 0 0 0999 V2000\n 3.5911 1.3769 -1.8899 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.3251 0.7562 -1.2301 C 0 0 1 0 0 0 0 0 0 0 0 0\n 1.4208 0.4353 -2.3196 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.5070 -0.5119 -1.6038 C ... |
CHEMBL1201222::en3_A1:S;A12:S | CHEMBL1201222 | 3 | 3 | 2,767 | [
"\n RDKit 3D\n\n 44 44 0 0 0 0 0 0 0 0999 V2000\n 2.4837 -2.1383 0.6658 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.7531 -1.0847 0.4776 C 0 0 1 0 0 0 0 0 0 0 0 0\n 2.0147 -0.3600 -0.9643 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.4612 0.2174 -1.1078 C ... |
CHEMBL1201218::en2_A16:S;A20:S;A30:S | CHEMBL1201218 | 2 | 5 | 2,770 | [
"\n RDKit 3D\n\n 51 54 0 0 0 0 0 0 0 0999 V2000\n 3.1776 3.0373 2.2855 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.6372 1.5831 1.8204 N 0 0 0 0 0 0 0 0 0 0 0 0\n 4.0907 0.7525 2.5246 N 0 0 0 0 0 0 0 0 0 0 0 0\n 4.3986 -0.2342 1.7159 N ... |
CHEMBL1201165::en3_A2:S;A6:S;A7:R;A22:R;A25:S | CHEMBL1201165 | 3 | 1 | 2,775 | [
"\n RDKit 3D\n\n 59 63 0 0 0 0 0 0 0 0999 V2000\n 5.6028 -0.8735 2.8460 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.8438 -0.6220 2.2318 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.7912 0.1984 1.4619 C 0 0 1 0 0 0 0 0 0 0 0 0\n 2.7749 0.4226 2.3188 O ... |
CHEMBL1201109::en4_A4:R;A6:R;A7:R;A16:R;A18:R;A19:R;A22:S;A24:S | CHEMBL1201109 | 4 | 1 | 2,776 | [
"\n RDKit 3D\n\n 62 66 0 0 0 0 0 0 0 0999 V2000\n -4.0170 -1.5098 -2.2834 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.7016 -0.3466 -1.5282 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.9291 0.7412 -1.6695 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.4654 0.4578 -2.1148 O ... |
CHEMBL1201173::en2_A3:R;A6:S;A7:S;A9:S;A17:R;A19:R;A20:R;A23:S | CHEMBL1201173 | 2 | 1 | 2,777 | [
"\n RDKit 3D\n\n 57 60 0 0 0 0 0 0 0 0999 V2000\n 3.7301 -2.7226 1.1965 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.6957 -1.9163 1.2263 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.6194 -1.9411 1.6446 O 0 0 0 0 0 0 0 0 0 0 0 0\n 3.2083 -0.4014 0.6263 C ... |
CHEMBL1201148::en4_A1:R;A3:R;A4:R;A13:R;A15:R;A19:S;A21:S | CHEMBL1201148 | 4 | 1 | 2,778 | [
"\n RDKit 3D\n\n 55 58 0 0 0 0 0 0 0 0999 V2000\n -4.3182 -0.5533 -1.5971 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.1409 0.2181 -1.0573 C 0 0 2 0 0 0 0 0 0 0 0 0\n -1.7708 0.2256 -1.7574 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.6566 0.9333 -0.8963 C ... |
CHEMBL1199324::en1_A1:R;A3:S;A19:R | CHEMBL1199324 | 1 | 10 | 2,779 | [
"\n RDKit 3D\n\n 63 66 0 0 0 0 0 0 0 0999 V2000\n -3.6245 -3.0015 1.4291 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.8267 -1.8536 1.6787 C 0 0 1 0 0 0 0 0 0 0 0 0\n -1.4344 -1.8480 1.3383 O 0 0 0 0 0 0 0 0 0 0 0 0\n -0.4934 -0.8501 1.6728 C ... |
CHEMBL1201236::en0_A1:R | CHEMBL1201236 | 0 | 1 | 2,789 | [
"\n RDKit 3D\n\n 30 30 0 0 0 0 0 0 0 0999 V2000\n -1.4640 0.6026 -1.4964 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.6809 0.1602 0.0830 C 0 0 2 0 0 0 0 0 0 0 0 0\n -0.4731 0.8474 0.9792 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.8929 0.1044 0.6401 C ... |
CHEMBL1201236::en1_A1:S | CHEMBL1201236 | 1 | 1 | 2,790 | [
"\n RDKit 3D\n\n 30 30 0 0 0 0 0 0 0 0999 V2000\n -1.9981 -1.1045 0.7344 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.8724 -0.2200 -0.2512 C 0 0 1 0 0 0 0 0 0 0 0 0\n -0.6118 -0.1868 -1.1868 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.7972 -0.0665 -0.5048 C ... |
CHEMBL1201173::en0_A3:R;A6:R;A7:S;A9:S;A17:R;A19:R;A20:R;A23:S | CHEMBL1201173 | 0 | 1 | 2,791 | [
"\n RDKit 3D\n\n 57 60 0 0 0 0 0 0 0 0999 V2000\n 5.6263 -0.7766 0.9329 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.3889 -1.4763 0.5124 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.1356 -2.4316 0.5081 O 0 0 0 0 0 0 0 0 0 0 0 0\n 3.5909 -0.2069 -0.0196 C ... |
CHEMBL1201224::en3_A7:S;A26:S | CHEMBL1201224 | 3 | 3 | 2,792 | [
"\n RDKit 3D\n\n 50 53 0 0 0 0 0 0 0 0999 V2000\n 7.6389 1.1647 -0.5954 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.5477 0.3889 0.0350 O 0 0 0 0 0 0 0 0 0 0 0 0\n 5.6222 0.5028 -0.9411 N 0 0 0 0 0 0 0 0 0 0 0 0\n 4.6131 -0.1227 -0.6842 C ... |
CHEMBL1201165::en1_A2:S;A6:R;A7:R;A22:R;A25:S | CHEMBL1201165 | 1 | 1 | 2,795 | [
"\n RDKit 3D\n\n 59 63 0 0 0 0 0 0 0 0999 V2000\n -5.0154 2.8933 -3.1177 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.4761 1.6427 -2.6665 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.9158 0.5347 -2.3595 C 0 0 1 0 0 0 0 0 0 0 0 0\n -4.5017 -0.4851 -3.1301 O ... |
CHEMBL1201233::en0_A5:R | CHEMBL1201233 | 0 | 1 | 2,796 | [
"\n RDKit 3D\n\n 34 34 0 0 0 0 0 0 0 0999 V2000\n 4.9487 -0.3441 -0.0598 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.1843 -0.0127 -1.1012 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.8598 -0.2366 -0.9886 O 0 0 0 0 0 0 0 0 0 0 0 0\n 2.1730 0.3741 -0.1249 C ... |
CHEMBL1201224::en2_A7:R;A26:S | CHEMBL1201224 | 2 | 6 | 2,797 | [
"\n RDKit 3D\n\n 50 53 0 0 0 0 0 0 0 0999 V2000\n -5.3668 -2.5870 -0.4330 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.3055 -1.3754 -0.3870 O 0 0 0 0 0 0 0 0 0 0 0 0\n -4.0629 -0.6351 -0.0312 N 0 0 0 0 0 0 0 0 0 0 0 0\n -3.8231 0.5997 -0.0488 C ... |
CHEMBL1201233::en1_A5:S | CHEMBL1201233 | 1 | 2 | 2,803 | [
"\n RDKit 3D\n\n 34 34 0 0 0 0 0 0 0 0999 V2000\n 2.9168 2.2515 0.5759 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.3088 0.8046 1.1850 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.9125 0.2488 0.0547 O 0 0 0 0 0 0 0 0 0 0 0 0\n 1.2741 -0.8718 0.3282 C ... |
CHEMBL1201173::en1_A3:S;A6:R;A7:S;A9:S;A17:R;A19:R;A20:R;A23:S | CHEMBL1201173 | 1 | 1 | 2,805 | [
"\n RDKit 3D\n\n 57 60 0 0 0 0 0 0 0 0999 V2000\n 4.1717 -1.9069 0.1820 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.0899 -1.0682 -0.7955 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.0639 -0.2696 -1.2654 O 0 0 0 0 0 0 0 0 0 0 0 0\n 2.8000 -0.6044 -1.3230 C ... |
CHEMBL1201218::en4_A16:S;A20:R;A30:R | CHEMBL1201218 | 4 | 4 | 2,806 | [
"\n RDKit 3D\n\n 51 54 0 0 0 0 0 0 0 0999 V2000\n 7.0217 -1.7658 -1.5220 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.5558 -1.9368 -0.1007 N 0 0 0 0 0 0 0 0 0 0 0 0\n 6.7967 -2.6662 0.8153 N 0 0 0 0 0 0 0 0 0 0 0 0\n 6.2490 -2.3747 1.8548 N ... |
CHEMBL1201218::en1_A16:R;A20:R;A30:S | CHEMBL1201218 | 1 | 4 | 2,810 | [
"\n RDKit 3D\n\n 51 54 0 0 0 0 0 0 0 0999 V2000\n 6.8941 2.3151 -0.8508 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.1350 2.0261 0.4014 N 0 0 0 0 0 0 0 0 0 0 0 0\n 6.0203 3.2196 1.2974 N 0 0 0 0 0 0 0 0 0 0 0 0\n 5.2896 2.7827 2.1722 N ... |
CHEMBL1201237::en0_A6:S | CHEMBL1201237 | 0 | 3 | 2,814 | [
"\n RDKit 3D\n\n 46 47 0 0 0 0 0 0 0 0999 V2000\n -5.4951 -1.3135 -0.3473 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.6896 -0.2616 0.2728 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.0463 1.1743 -0.5847 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.9869 0.1657 1.7215 C ... |
CHEMBL1201204::en2_A9:S;A13:S;A32:R | CHEMBL1201204 | 2 | 5 | 2,817 | [
"\n RDKit 3D\n\n 66 70 0 0 0 0 0 0 0 0999 V2000\n -4.4296 -4.1240 3.2374 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.1906 -3.2173 2.3462 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.9490 -2.3333 2.1851 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.7730 -1.3388 1.2602 C ... |
CHEMBL1201224::en4_A7:R;A26:R | CHEMBL1201224 | 4 | 4 | 2,822 | [
"\n RDKit 3D\n\n 50 53 0 0 0 0 0 0 0 0999 V2000\n -6.6824 4.1597 0.8532 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.4964 3.3415 0.3195 O 0 0 0 0 0 0 0 0 0 0 0 0\n -5.4110 2.2376 0.6334 N 0 0 0 0 0 0 0 0 0 0 0 0\n -4.4409 1.4526 0.0764 C ... |
CHEMBL1201204::en4_A9:S;A13:R;A32:S | CHEMBL1201204 | 4 | 6 | 2,826 | [
"\n RDKit 3D\n\n 66 70 0 0 0 0 0 0 0 0999 V2000\n -6.4489 -4.5719 -1.5814 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.6608 -3.4809 -1.1916 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.7173 -3.1558 -0.1549 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.0000 -1.9812 0.0870 C ... |
CHEMBL1201173::en4_A3:R;A6:R;A7:R;A9:S;A17:R;A19:R;A20:R;A23:S | CHEMBL1201173 | 4 | 1 | 2,832 | [
"\n RDKit 3D\n\n 57 60 0 0 0 0 0 0 0 0999 V2000\n 5.1580 1.2159 -0.9291 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.5261 0.2706 0.2693 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.8843 0.6069 1.4230 O 0 0 0 0 0 0 0 0 0 0 0 0\n 3.5300 -0.4942 -0.1613 C ... |
CHEMBL1201204::en3_A9:R;A13:S;A32:R | CHEMBL1201204 | 3 | 6 | 2,833 | [
"\n RDKit 3D\n\n 66 70 0 0 0 0 0 0 0 0999 V2000\n 4.5843 5.7129 0.7856 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.4348 4.0560 1.1004 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.7438 3.6535 2.2986 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.5792 2.2493 2.4484 C ... |
CHEMBL1200647::en3_A1:S;A16:R;A18:S;A20:S;A22:R;A24:R;A26:R;A29:R;A31:S;A35:S;A41:R;A44:R;A47:S;A61:S;A62:S;A65:R;A67:S | CHEMBL1200647 | 3 | 5 | 2,839 | [
"\n RDKit 3D\n\n163165 0 0 0 0 0 0 0 0999 V2000\n 0.5442 3.4209 0.3036 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.8699 2.6191 -0.2459 C 0 0 1 0 0 0 0 0 0 0 0 0\n 3.0364 3.7424 -0.6219 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.3777 4.9960 -0.3801 C ... |
CHEMBL1201251::en1_A11:S | CHEMBL1201251 | 1 | 4 | 2,844 | [
"\n RDKit 3D\n\n 46 47 0 0 0 0 0 0 0 0999 V2000\n 7.6220 -0.4408 -1.6446 O 0 0 0 0 0 0 0 0 0 0 0 0\n 6.4829 -0.7075 -0.9481 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.2879 -1.2370 0.1957 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.1101 -1.3115 0.7574 C ... |
CHEMBL1201218::en0_A16:S;A20:R;A30:S | CHEMBL1201218 | 0 | 5 | 2,848 | [
"\n RDKit 3D\n\n 51 54 0 0 0 0 0 0 0 0999 V2000\n -5.2750 -1.8175 2.4976 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.2386 -0.9482 2.5334 N 0 0 0 0 0 0 0 0 0 0 0 0\n -3.2957 -0.4781 3.4693 N 0 0 0 0 0 0 0 0 0 0 0 0\n -2.5391 0.4874 3.0935 N ... |
CHEMBL1201224::en0_A7:R;A26:R | CHEMBL1201224 | 0 | 6 | 2,853 | [
"\n RDKit 3D\n\n 50 53 0 0 0 0 0 0 0 0999 V2000\n -4.8170 -3.0698 0.9556 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.1714 -1.9668 0.7210 O 0 0 0 0 0 0 0 0 0 0 0 0\n -4.0614 -0.9213 0.4956 N 0 0 0 0 0 0 0 0 0 0 0 0\n -4.1852 0.2287 0.0688 C ... |
CHEMBL1201224::en1_A7:S;A26:R | CHEMBL1201224 | 1 | 4 | 2,859 | [
"\n RDKit 3D\n\n 50 53 0 0 0 0 0 0 0 0999 V2000\n -6.6140 2.7781 -3.2305 C 0 0 0 0 0 0 0 0 0 0 0 0\n -6.1423 1.9403 -1.9198 O 0 0 0 0 0 0 0 0 0 0 0 0\n -4.8674 1.6114 -2.0616 N 0 0 0 0 0 0 0 0 0 0 0 0\n -4.1688 1.1369 -1.0333 C ... |
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