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 |
|---|---|---|---|---|---|
CHEMBL1200878::en1_A11:S;A17:R;A19:R;A20:S;A29:S;A31:S;A33:R;A36:R | CHEMBL1200878 | 1 | 2 | 2,351 | [
"\n RDKit 3D\n\n 79 83 0 0 0 0 0 0 0 0999 V2000\n 5.2192 2.5540 0.7836 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.1363 1.3074 0.1445 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.8785 0.6213 1.1220 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.2598 2.1779 -0.7961 C ... |
CHEMBL1200953::en0_A6:R;A17:R;A18:S;A27:R;A29:R;A30:R;A33:S | CHEMBL1200953 | 0 | 1 | 2,353 | [
"\n RDKit 3D\n\n 75 78 0 0 0 0 0 0 0 0999 V2000\n 3.9699 4.1788 2.0546 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.2606 3.3787 3.3094 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.9101 2.1413 3.0251 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.9860 2.0062 1.8967 C ... |
CHEMBL1200937::en1_A10:S;A25:S;A38:S;A40:S;A47:R | CHEMBL1200937 | 1 | 1 | 2,354 | [
"\n RDKit 3D\n\n 98100 0 0 0 0 0 0 0 0999 V2000\n 7.6825 1.8959 0.4894 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.2066 1.7831 -0.8238 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.3798 0.8625 -1.1102 N 0 0 0 0 0 0 0 0 0 0 0 0\n 7.1373 -0.3671 -1.5794 C ... |
CHEMBL1200937::en2_A10:R;A25:R;A38:S;A40:S;A47:R | CHEMBL1200937 | 2 | 1 | 2,355 | [
"\n RDKit 3D\n\n 98100 0 0 0 0 0 0 0 0999 V2000\n 6.6759 -1.9217 -2.4965 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.3822 -1.9490 -1.7481 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.2478 -0.6603 -0.7881 N 0 0 0 0 0 0 0 0 0 0 0 0\n 5.7087 -0.9880 0.5800 C ... |
CHEMBL1200971::en0_A13:S;A17:R;A25:S | CHEMBL1200971 | 0 | 3 | 2,356 | [
"\n RDKit 3D\n\n 47 49 0 0 0 0 0 0 0 0999 V2000\n 6.8944 0.8790 -0.0816 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.8154 1.0266 0.8973 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.6881 2.2732 1.4856 O 0 0 0 0 0 0 0 0 0 0 0 0\n 5.0529 0.1786 0.9486 O ... |
CHEMBL1200946::en0_A12:R;A15:R;A16:R;A25:R;A26:R;A29:S | CHEMBL1200946 | 0 | 3 | 2,359 | [
"\n RDKit 3D\n\n 75 78 0 0 0 0 0 0 0 0999 V2000\n 10.8936 -0.1674 0.1996 C 0 0 0 0 0 0 0 0 0 0 0 0\n 10.1766 -1.6212 0.6131 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.7853 -1.0723 1.0598 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.0565 -2.3674 1.3561 C ... |
CHEMBL1200971::en2_A13:S;A17:S;A25:S | CHEMBL1200971 | 2 | 4 | 2,362 | [
"\n RDKit 3D\n\n 47 49 0 0 0 0 0 0 0 0999 V2000\n -6.6204 0.6280 1.3702 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.0549 0.2073 1.5794 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.2113 1.2141 1.9740 O 0 0 0 0 0 0 0 0 0 0 0 0\n -4.6187 -0.8521 1.1627 O ... |
CHEMBL1200877::en1_A1:S;A3:R;A4:S;A6:S;A14:S;A16:S;A18:R;A21:S;A23:S | CHEMBL1200877 | 1 | 2 | 2,366 | [
"\n RDKit 3D\n\n 71 74 0 0 0 0 0 0 0 0999 V2000\n 1.9025 -2.8756 0.6575 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.7974 -2.1294 0.7228 C 0 0 1 0 0 0 0 0 0 0 0 0\n -0.3809 -2.4356 1.4953 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.2065 -1.2535 1.6980 C ... |
CHEMBL1200934::en0_A2:R;A9:R;A10:R;A20:R;A21:R;A24:S | CHEMBL1200934 | 0 | 1 | 2,368 | [
"\n RDKit 3D\n\n 58 61 0 0 0 0 0 0 0 0999 V2000\n -3.1035 1.5803 -3.1057 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.9248 0.9504 -1.8891 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.8937 0.6647 -0.5239 C 0 0 2 0 0 0 0 0 0 0 0 0\n -4.0769 -0.0740 -0.4791 O ... |
CHEMBL1200934::en4_A2:R;A9:R;A10:S;A20:R;A21:R;A24:S | CHEMBL1200934 | 4 | 1 | 2,369 | [
"\n RDKit 3D\n\n 58 61 0 0 0 0 0 0 0 0999 V2000\n -3.3437 -2.9328 0.2806 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.1132 -1.9451 0.2976 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.0423 -0.2754 0.1788 C 0 0 2 0 0 0 0 0 0 0 0 0\n -3.9408 0.2335 1.0766 O ... |
CHEMBL1200979::en0_A5:S | CHEMBL1200979 | 0 | 1 | 2,370 | [
"\n RDKit 3D\n\n 33 32 0 0 0 0 0 0 0 0999 V2000\n -2.1078 1.3594 0.3957 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.0803 -0.0415 -0.4399 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.0379 0.3707 -1.5808 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.3810 0.0078 -1.0258 C ... |
CHEMBL1200971::en1_A13:R;A17:R;A25:S | CHEMBL1200971 | 1 | 3 | 2,371 | [
"\n RDKit 3D\n\n 47 49 0 0 0 0 0 0 0 0999 V2000\n -7.7066 1.6716 -0.2013 C 0 0 0 0 0 0 0 0 0 0 0 0\n -6.7265 0.7018 -1.0272 C 0 0 0 0 0 0 0 0 0 0 0 0\n -7.0180 0.4393 -2.0845 O 0 0 0 0 0 0 0 0 0 0 0 0\n -5.3717 0.7794 -0.5291 O ... |
CHEMBL1200934::en3_A2:S;A9:S;A10:R;A20:R;A21:R;A24:S | CHEMBL1200934 | 3 | 1 | 2,374 | [
"\n RDKit 3D\n\n 58 61 0 0 0 0 0 0 0 0999 V2000\n -5.1901 -0.2778 -1.5234 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.1548 -0.5041 -0.6885 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.0109 -0.2361 0.2315 C 0 0 1 0 0 0 0 0 0 0 0 0\n -2.7503 1.0957 0.6763 O ... |
CHEMBL1200937::en3_A10:S;A25:R;A38:S;A40:S;A47:R | CHEMBL1200937 | 3 | 2 | 2,375 | [
"\n RDKit 3D\n\n 98100 0 0 0 0 0 0 0 0999 V2000\n 7.2153 -1.6234 -0.1274 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.1200 -1.3132 -1.4574 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.4823 0.1859 -1.6070 N 0 0 0 0 0 0 0 0 0 0 0 0\n 7.2903 1.2936 -1.0806 C ... |
CHEMBL1200878::en2_A11:R;A17:S;A19:R;A20:S;A29:S;A31:S;A33:R;A36:R | CHEMBL1200878 | 2 | 4 | 2,377 | [
"\n RDKit 3D\n\n 79 83 0 0 0 0 0 0 0 0999 V2000\n 5.1892 1.5639 -1.6899 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.7529 1.3499 -0.1478 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.8168 2.9917 0.4011 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.7893 0.6346 0.7096 C ... |
CHEMBL1200908::en0_A5:R;A10:R;A13:R;A14:S;A16:S;A24:S;A26:S;A28:R;A31:S | CHEMBL1200908 | 0 | 1 | 2,381 | [
"\n RDKit 3D\n\n 64 67 0 0 0 0 0 0 0 0999 V2000\n 3.8315 -3.2391 1.5650 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.0923 -2.2423 0.7413 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.8836 -1.1568 0.7024 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.0689 -1.2740 1.5003 O ... |
CHEMBL1200946::en2_A12:R;A15:S;A16:R;A25:R;A26:R;A29:S | CHEMBL1200946 | 2 | 4 | 2,382 | [
"\n RDKit 3D\n\n 75 78 0 0 0 0 0 0 0 0999 V2000\n 9.5631 -0.2198 -0.2310 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.5443 0.4531 0.4578 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.4307 0.8694 -0.5401 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.4404 1.8013 -0.0475 C ... |
CHEMBL1200878::en0_A11:R;A17:R;A19:R;A20:S;A29:S;A31:S;A33:R;A36:R | CHEMBL1200878 | 0 | 3 | 2,386 | [
"\n RDKit 3D\n\n 79 83 0 0 0 0 0 0 0 0999 V2000\n 5.5538 -0.0757 1.2166 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.6773 1.2187 0.9898 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.0936 1.9914 1.3052 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.7329 2.1476 1.8080 C ... |
CHEMBL1200979::en1_A5:R | CHEMBL1200979 | 1 | 2 | 2,389 | [
"\n RDKit 3D\n\n 33 32 0 0 0 0 0 0 0 0999 V2000\n -2.3431 -0.4152 -1.6873 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.2267 -0.0599 -0.1578 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.6664 0.2877 0.3393 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.4549 1.5123 -0.1640 C ... |
CHEMBL1200937::en4_A10:R;A25:S;A38:R;A40:S;A47:R | CHEMBL1200937 | 4 | 2 | 2,391 | [
"\n RDKit 3D\n\n 98100 0 0 0 0 0 0 0 0999 V2000\n -7.2340 0.0448 0.5409 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.9841 -0.3704 1.6146 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.7889 -1.5659 1.9033 N 0 0 0 0 0 0 0 0 0 0 0 0\n -6.5571 -2.1362 2.9375 C ... |
CHEMBL1200877::en2_A1:R;A3:S;A4:S;A6:S;A14:S;A16:S;A18:R;A21:S;A23:S | CHEMBL1200877 | 2 | 2 | 2,393 | [
"\n RDKit 3D\n\n 71 74 0 0 0 0 0 0 0 0999 V2000\n 1.4501 3.7723 -1.5870 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.5047 2.6359 -2.0958 C 0 0 2 0 0 0 0 0 0 0 0 0\n -0.8106 2.8575 -1.3427 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.9152 1.3709 -0.8990 C ... |
CHEMBL1200971::en3_A13:R;A17:S;A25:S | CHEMBL1200971 | 3 | 3 | 2,395 | [
"\n RDKit 3D\n\n 47 49 0 0 0 0 0 0 0 0999 V2000\n 7.2031 -0.8064 1.7478 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.2856 -1.3949 0.8065 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.9601 -2.3011 0.5575 O 0 0 0 0 0 0 0 0 0 0 0 0\n 5.9470 -0.1349 0.1462 O ... |
CHEMBL1200963::en0_A11:R;A12:S;A15:R;A25:R;A28:S | CHEMBL1200963 | 0 | 9 | 2,398 | [
"\n RDKit 3D\n\n 67 68 0 0 0 0 0 0 0 0999 V2000\n 8.1205 2.2649 -1.5877 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.4015 0.9134 -0.5050 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.1733 0.4791 -0.2017 N 0 0 0 0 0 0 0 0 0 0 0 0\n 6.6387 0.6143 0.9988 C ... |
CHEMBL1200909::en4_A11:S;A15:R;A16:R;A25:R;A27:R;A28:R;A31:S | CHEMBL1200909 | 4 | 3 | 2,407 | [
"\n RDKit 3D\n\n 71 74 0 0 0 0 0 0 0 0999 V2000\n 7.4978 0.1063 0.9824 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.5439 -0.1659 -0.0316 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.7419 1.2488 -0.9745 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.8317 -1.2875 -0.8227 C ... |
CHEMBL1200953::en4_A6:R;A17:R;A18:R;A27:R;A29:R;A30:R;A33:S | CHEMBL1200953 | 4 | 1 | 2,410 | [
"\n RDKit 3D\n\n 75 78 0 0 0 0 0 0 0 0999 V2000\n 5.8430 -2.8629 1.2786 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.0756 -2.4353 0.2890 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.8654 -1.5389 0.8611 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.0623 -1.0217 -0.2263 C ... |
CHEMBL1200971::en4_A13:S;A17:R;A25:R | CHEMBL1200971 | 4 | 4 | 2,411 | [
"\n RDKit 3D\n\n 47 49 0 0 0 0 0 0 0 0999 V2000\n 6.7899 -1.3444 0.8177 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.7998 -0.7660 0.2190 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.1549 -0.9479 -0.6952 O 0 0 0 0 0 0 0 0 0 0 0 0\n 5.7842 0.6420 0.7388 O ... |
CHEMBL1200908::en3_A5:S;A10:S;A13:R;A14:S;A16:S;A24:S;A26:S;A28:R;A31:S | CHEMBL1200908 | 3 | 1 | 2,415 | [
"\n RDKit 3D\n\n 64 67 0 0 0 0 0 0 0 0999 V2000\n 4.9025 1.7823 -0.2805 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.2169 0.4669 0.8333 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.1867 -0.3903 0.7985 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.4631 -1.5708 1.1446 O ... |
CHEMBL1200909::en3_A11:R;A15:S;A16:S;A25:R;A27:R;A28:R;A31:S | CHEMBL1200909 | 3 | 3 | 2,416 | [
"\n RDKit 3D\n\n 71 74 0 0 0 0 0 0 0 0999 V2000\n 5.8131 2.3949 2.6031 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.3733 1.0857 1.7945 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.5676 0.4287 1.3216 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.7926 1.8944 0.5759 C ... |
CHEMBL1200953::en3_A6:S;A17:S;A18:S;A27:R;A29:R;A30:R;A33:S | CHEMBL1200953 | 3 | 1 | 2,419 | [
"\n RDKit 3D\n\n 75 78 0 0 0 0 0 0 0 0999 V2000\n -6.9578 -3.0888 -2.1312 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.6919 -3.2447 -1.0633 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.4890 -2.2465 -1.6532 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.2744 -2.1427 -0.6692 C ... |
CHEMBL1200963::en3_A11:S;A12:R;A15:R;A25:R;A28:S | CHEMBL1200963 | 3 | 6 | 2,420 | [
"\n RDKit 3D\n\n 67 68 0 0 0 0 0 0 0 0999 V2000\n -9.4348 2.4721 1.9884 C 0 0 0 0 0 0 0 0 0 0 0 0\n -8.2180 2.3108 1.0696 C 0 0 0 0 0 0 0 0 0 0 0 0\n -7.1879 1.5148 1.3429 N 0 0 0 0 0 0 0 0 0 0 0 0\n -6.5967 0.6956 0.3631 C ... |
CHEMBL1200946::en1_A12:S;A15:R;A16:R;A25:R;A26:R;A29:S | CHEMBL1200946 | 1 | 8 | 2,426 | [
"\n RDKit 3D\n\n 75 78 0 0 0 0 0 0 0 0999 V2000\n 9.3153 0.0709 -0.7781 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.2077 -0.9340 -0.1809 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.7627 -0.2408 1.1864 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.6047 -1.0257 1.6903 C ... |
CHEMBL1200688::en3_A10:R;A11:S;A13:S;A14:R;A16:S;A18:R;A20:R;A24:S;A26:R;A29:S;A34:R;A37:S;A40:S;A42:S;A46:S;A49:S;A53:S;A56:S | CHEMBL1200688 | 3 | 4 | 2,434 | [
"\n RDKit 3D\n\n135137 0 0 0 0 0 0 0 0999 V2000\n 8.7147 -4.9377 1.2455 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.7632 -3.6157 1.4197 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.5965 -2.9302 2.0443 O 0 0 0 0 0 0 0 0 0 0 0 0\n 6.5774 -2.9347 1.2888 C ... |
CHEMBL1200946::en4_A12:R;A15:R;A16:S;A25:R;A26:R;A29:S | CHEMBL1200946 | 4 | 5 | 2,438 | [
"\n RDKit 3D\n\n 75 78 0 0 0 0 0 0 0 0999 V2000\n 8.3430 0.2491 -1.3623 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.3975 0.7000 0.1218 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.2175 -0.0948 1.2459 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.9120 -0.7822 1.2891 C ... |
CHEMBL1200963::en2_A11:R;A12:R;A15:R;A25:R;A28:S | CHEMBL1200963 | 2 | 8 | 2,443 | [
"\n RDKit 3D\n\n 67 68 0 0 0 0 0 0 0 0999 V2000\n 5.1154 2.3865 0.6431 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.1638 1.8775 -0.3945 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.8177 0.8919 -1.1039 N 0 0 0 0 0 0 0 0 0 0 0 0\n 6.5504 -0.3313 -0.9805 C ... |
CHEMBL1200953::en1_A6:S;A17:R;A18:S;A27:R;A29:R;A30:R;A33:S | CHEMBL1200953 | 1 | 1 | 2,451 | [
"\n RDKit 3D\n\n 75 78 0 0 0 0 0 0 0 0999 V2000\n 5.1347 3.5686 0.7698 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.9403 3.7527 0.1457 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.7571 3.9917 1.0830 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.4565 2.5470 1.4713 C ... |
CHEMBL1200953::en2_A6:R;A17:S;A18:S;A27:R;A29:R;A30:R;A33:S | CHEMBL1200953 | 2 | 1 | 2,452 | [
"\n RDKit 3D\n\n 75 78 0 0 0 0 0 0 0 0999 V2000\n -1.6258 4.4610 3.1489 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.9592 3.4684 2.0241 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.2806 2.3042 2.0069 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.6166 1.4529 0.8085 C ... |
CHEMBL1200973::en2_A1:S;A4:R;A14:S;A15:S;A18:S | CHEMBL1200973 | 2 | 3 | 2,453 | [
"\n RDKit 3D\n\n 65 69 0 0 0 0 0 0 0 0999 V2000\n 0.0658 1.1603 -0.7615 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.5004 -0.5188 -0.4921 C 0 0 2 0 0 0 0 0 0 0 0 0\n 0.8679 -0.6224 0.9642 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.4641 -0.7971 1.2066 C ... |
CHEMBL1200973::en0_A1:S;A4:S;A14:S;A15:S;A18:S | CHEMBL1200973 | 0 | 4 | 2,456 | [
"\n RDKit 3D\n\n 65 69 0 0 0 0 0 0 0 0999 V2000\n 0.2511 0.5301 -1.9017 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.4782 -0.8507 -0.8400 C 0 0 2 0 0 0 0 0 0 0 0 0\n 0.5977 -0.1388 0.5941 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.0286 0.4954 0.8453 C ... |
CHEMBL1200963::en1_A11:S;A12:S;A15:R;A25:R;A28:S | CHEMBL1200963 | 1 | 7 | 2,460 | [
"\n RDKit 3D\n\n 67 68 0 0 0 0 0 0 0 0999 V2000\n 8.6402 0.3418 0.6314 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.6745 0.2707 -0.7823 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.7878 -0.4609 -1.3707 N 0 0 0 0 0 0 0 0 0 0 0 0\n 6.9202 -0.1563 -2.2626 C ... |
CHEMBL1200973::en1_A1:R;A4:S;A14:S;A15:S;A18:S | CHEMBL1200973 | 1 | 2 | 2,467 | [
"\n RDKit 3D\n\n 65 69 0 0 0 0 0 0 0 0999 V2000\n -0.0645 -0.2233 -1.6512 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.3650 0.5255 -0.3959 C 0 0 1 0 0 0 0 0 0 0 0 0\n 0.4536 -0.0066 0.9459 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.9497 -0.3090 1.4712 C ... |
CHEMBL1200688::en2_A10:S;A11:S;A13:S;A14:R;A16:R;A18:S;A20:S;A24:R;A26:S;A29:R;A34:R;A37:S;A40:S;A42:R;A46:R;A49:S;A53:S;A56:S | CHEMBL1200688 | 2 | 2 | 2,469 | [
"\n RDKit 3D\n\n135137 0 0 0 0 0 0 0 0999 V2000\n 7.4685 -1.4426 -3.5631 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.8536 -0.4049 -2.9136 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.8065 -0.2294 -1.4916 O 0 0 0 0 0 0 0 0 0 0 0 0\n 5.8820 -0.9658 -0.9609 C ... |
CHEMBL1201046::en0_A12:R;A34:R | CHEMBL1201046 | 0 | 4 | 2,471 | [
"\n RDKit 3D\n\n 56 59 0 0 0 0 0 0 0 0999 V2000\n -5.2328 1.9014 2.0872 N 0 0 0 0 0 0 0 0 0 0 0 0\n -5.3447 2.2087 0.8318 C 0 0 0 0 0 0 0 0 0 0 0 0\n -6.2063 1.4983 0.0406 C 0 0 0 0 0 0 0 0 0 0 0 0\n -7.3275 1.9238 -0.4708 C ... |
CHEMBL1200946::en3_A12:S;A15:S;A16:R;A25:R;A26:R;A29:S | CHEMBL1200946 | 3 | 5 | 2,475 | [
"\n RDKit 3D\n\n 75 78 0 0 0 0 0 0 0 0999 V2000\n 8.6391 2.4498 -0.0940 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.4002 0.9166 -0.2837 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.4592 -0.0478 -0.2461 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.0221 -0.3779 1.1559 C ... |
CHEMBL1094982::en0_A3:S;A4:S;A14:S;A24:S;A34:S;A44:S | CHEMBL1094982 | 0 | 1 | 2,480 | [
"\n RDKit 3D\n\n 90 96 0 0 0 0 0 0 0 0999 V2000\n 3.0044 -2.0620 -0.0930 O 0 0 0 0 0 0 0 0 0 0 0 0\n 2.4568 -1.3110 0.3912 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.6303 -0.3903 -0.3708 O 0 0 0 0 0 0 0 0 0 0 0 0\n 1.6262 -0.7279 -1.7540 C ... |
CHEMBL1201016::en1_A8:R;A20:S;A34:S | CHEMBL1201016 | 1 | 6 | 2,481 | [
"\n RDKit 3D\n\n 64 66 0 0 0 0 0 0 0 0999 V2000\n -1.8673 -5.0553 -0.5346 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.8965 -4.1608 -0.4403 O 0 0 0 0 0 0 0 0 0 0 0 0\n -1.4200 -2.7892 0.1478 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.3618 -1.6963 0.0184 C ... |
CHEMBL1201073::en0_A3:S;A5:R | CHEMBL1201073 | 0 | 1 | 2,487 | [
"\n RDKit 3D\n\n 16 15 0 0 0 0 0 0 0 0999 V2000\n 2.4338 0.7643 -1.5918 O 0 0 0 0 0 0 0 0 0 0 0 0\n 1.8110 -0.0298 -0.7324 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.1660 -0.9898 -0.1893 O 0 0 0 0 0 0 0 0 0 0 0 0\n 0.5803 0.6492 -0.2492 C ... |
CHEMBL1201073::en2_A3:S;A5:S | CHEMBL1201073 | 2 | 1 | 2,488 | [
"\n RDKit 3D\n\n 16 15 0 0 0 0 0 0 0 0999 V2000\n 2.1691 0.5170 0.2190 O 0 0 0 0 0 0 0 0 0 0 0 0\n 1.4122 -0.4088 -0.1170 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.4388 -1.5116 0.0572 O 0 0 0 0 0 0 0 0 0 0 0 0\n 0.3856 0.2177 -1.0391 C ... |
CHEMBL1201046::en1_A12:S;A34:R | CHEMBL1201046 | 1 | 3 | 2,489 | [
"\n RDKit 3D\n\n 56 59 0 0 0 0 0 0 0 0999 V2000\n -6.5231 0.2679 2.8716 N 0 0 0 0 0 0 0 0 0 0 0 0\n -5.7796 -0.9682 2.1843 C 0 0 0 0 0 0 0 0 0 0 0 0\n -6.3691 -0.9321 0.8125 C 0 0 0 0 0 0 0 0 0 0 0 0\n -7.3412 -1.8609 0.6645 C ... |
CHEMBL1201073::en1_A3:R;A5:R | CHEMBL1201073 | 1 | 2 | 2,492 | [
"\n RDKit 3D\n\n 16 15 0 0 0 0 0 0 0 0999 V2000\n -1.7117 0.8246 -1.3040 O 0 0 0 0 0 0 0 0 0 0 0 0\n -1.6009 0.2398 -0.0621 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.4128 0.8660 0.8739 O 0 0 0 0 0 0 0 0 0 0 0 0\n -0.5278 -0.6327 0.4465 C ... |
CHEMBL1200973::en3_A1:R;A4:R;A14:S;A15:S;A18:S | CHEMBL1200973 | 3 | 3 | 2,494 | [
"\n RDKit 3D\n\n 65 69 0 0 0 0 0 0 0 0999 V2000\n -0.7226 -0.1389 2.1127 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.6659 0.1247 0.7618 C 0 0 1 0 0 0 0 0 0 0 0 0\n -0.8881 -0.8490 -0.1801 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.2366 -1.4004 -0.1509 C ... |
CHEMBL1201016::en0_A8:S;A20:S;A34:S | CHEMBL1201016 | 0 | 5 | 2,497 | [
"\n RDKit 3D\n\n 64 66 0 0 0 0 0 0 0 0999 V2000\n -1.8029 -5.0722 -0.2483 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.8445 -4.1794 0.0216 O 0 0 0 0 0 0 0 0 0 0 0 0\n -1.4700 -2.8193 0.5086 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.4354 -1.7077 0.6455 C ... |
CHEMBL1200969::en1_A1:S;A7:R;A10:S;A11:S;A14:S;A16:R;A36:R | CHEMBL1200969 | 1 | 4 | 2,502 | [
"\n RDKit 3D\n\n 67 71 0 0 0 0 0 0 0 0999 V2000\n -4.2142 -2.4206 -0.9707 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.0737 -1.1756 -0.3366 C 0 0 1 0 0 0 0 0 0 0 0 0\n -4.7753 -0.1047 -1.3391 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.9450 0.2620 -1.1964 C ... |
CHEMBL1200969::en0_A1:R;A7:R;A10:S;A11:S;A14:S;A16:R;A36:R | CHEMBL1200969 | 0 | 4 | 2,506 | [
"\n RDKit 3D\n\n 67 71 0 0 0 0 0 0 0 0999 V2000\n -4.6946 -1.6138 0.8420 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.1338 -0.3689 0.7094 C 0 0 2 0 0 0 0 0 0 0 0 0\n -4.2675 0.5757 2.0184 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.3531 1.0554 2.3695 C ... |
CHEMBL1201016::en3_A8:R;A20:R;A34:S | CHEMBL1201016 | 3 | 7 | 2,510 | [
"\n RDKit 3D\n\n 64 66 0 0 0 0 0 0 0 0999 V2000\n -3.2700 4.6003 -3.9918 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.0712 4.1116 -3.0780 O 0 0 0 0 0 0 0 0 0 0 0 0\n -2.0272 2.9922 -2.6484 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.7211 2.6662 -1.8390 C ... |
CHEMBL1200963::en4_A11:R;A12:S;A15:S;A25:R;A28:S | CHEMBL1200963 | 4 | 8 | 2,517 | [
"\n RDKit 3D\n\n 67 68 0 0 0 0 0 0 0 0999 V2000\n 8.3522 0.5400 2.5691 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.0714 1.4261 1.6664 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.7402 1.5081 1.2029 N 0 0 0 0 0 0 0 0 0 0 0 0\n 6.4621 1.0841 -0.0453 C ... |
CHEMBL1200969::en3_A1:S;A7:S;A10:S;A11:S;A14:S;A16:R;A36:R | CHEMBL1200969 | 3 | 6 | 2,525 | [
"\n RDKit 3D\n\n 67 71 0 0 0 0 0 0 0 0999 V2000\n -4.2830 1.6163 -1.6144 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.8800 0.9838 -0.0667 C 0 0 1 0 0 0 0 0 0 0 0 0\n -4.0084 2.4500 0.7604 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.0933 2.7858 1.2646 C ... |
CHEMBL1201010::en2_A7:S;A11:S;A12:S;A21:S;A23:S;A25:R;A28:S | CHEMBL1201010 | 2 | 2 | 2,531 | [
"\n RDKit 3D\n\n 61 64 0 0 0 0 0 0 0 0999 V2000\n 5.1713 2.7731 2.0320 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.8420 1.6268 1.0519 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.4813 2.1551 -0.0492 O 0 0 0 0 0 0 0 0 0 0 0 0\n 5.0728 0.5293 1.4408 O ... |
CHEMBL1201046::en2_A12:R;A34:S | CHEMBL1201046 | 2 | 6 | 2,533 | [
"\n RDKit 3D\n\n 56 59 0 0 0 0 0 0 0 0999 V2000\n -5.3344 3.1350 -1.3796 N 0 0 0 0 0 0 0 0 0 0 0 0\n -4.4166 2.3841 -0.2108 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.0638 1.4876 0.5537 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.6258 1.7688 1.7411 C ... |
CHEMBL1200647::en1_A1:S;A16:R;A18:R;A20:S;A22:S;A24:S;A26:S;A29:S;A31:S;A35:S;A41:R;A44:R;A47:R;A61:S;A62:S;A65:S;A67:R | CHEMBL1200647 | 1 | 3 | 2,539 | [
"\n RDKit 3D\n\n163165 0 0 0 0 0 0 0 0999 V2000\n 5.5054 1.6615 -2.6596 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.2820 1.8171 -1.0993 C 0 0 1 0 0 0 0 0 0 0 0 0\n 3.8728 2.4610 -1.0005 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.4681 3.3570 -0.1794 C ... |
CHEMBL1200973::en4_A1:S;A4:S;A14:R;A15:S;A18:S | CHEMBL1200973 | 4 | 4 | 2,542 | [
"\n RDKit 3D\n\n 65 69 0 0 0 0 0 0 0 0999 V2000\n -0.9351 -1.6341 0.5168 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.7141 -0.4947 -0.1149 C 0 0 2 0 0 0 0 0 0 0 0 0\n -1.0774 0.8884 0.7858 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.4872 0.7935 1.1078 C ... |
CHEMBL1201046::en3_A12:S;A34:S | CHEMBL1201046 | 3 | 5 | 2,546 | [
"\n RDKit 3D\n\n 56 59 0 0 0 0 0 0 0 0999 V2000\n -3.8887 -0.6114 0.7517 N 0 0 0 0 0 0 0 0 0 0 0 0\n -4.9685 -1.2909 0.1338 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.6611 0.0964 -0.4867 C 0 0 0 0 0 0 0 0 0 0 0 0\n -6.9111 0.2906 -0.1887 C ... |
CHEMBL1201010::en3_A7:R;A11:S;A12:S;A21:S;A23:S;A25:R;A28:S | CHEMBL1201010 | 3 | 2 | 2,551 | [
"\n RDKit 3D\n\n 61 64 0 0 0 0 0 0 0 0999 V2000\n 7.2838 2.3748 0.0688 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.0491 1.9326 -0.4995 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.5641 2.8596 -1.3279 O 0 0 0 0 0 0 0 0 0 0 0 0\n 5.6048 0.9811 -0.0594 O ... |
CHEMBL1201010::en4_A7:S;A11:R;A12:R;A21:S;A23:S;A25:R;A28:S | CHEMBL1201010 | 4 | 2 | 2,553 | [
"\n RDKit 3D\n\n 61 64 0 0 0 0 0 0 0 0999 V2000\n 5.7189 2.4859 1.3871 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.8875 1.1548 1.1376 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.8331 1.1738 1.6201 O 0 0 0 0 0 0 0 0 0 0 0 0\n 5.5561 0.5258 0.2187 O ... |
CHEMBL1201016::en4_A8:S;A20:S;A34:R | CHEMBL1201016 | 4 | 4 | 2,555 | [
"\n RDKit 3D\n\n 64 66 0 0 0 0 0 0 0 0999 V2000\n -4.1409 -4.5128 1.0154 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.6678 -4.4840 1.1661 O 0 0 0 0 0 0 0 0 0 0 0 0\n -2.3175 -2.9126 1.3555 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.7504 -2.7454 1.3316 C ... |
CHEMBL1201016::en2_A8:S;A20:R;A34:S | CHEMBL1201016 | 2 | 5 | 2,559 | [
"\n RDKit 3D\n\n 64 66 0 0 0 0 0 0 0 0999 V2000\n -3.3700 -4.7584 -2.1519 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.0698 -4.3073 -1.7592 O 0 0 0 0 0 0 0 0 0 0 0 0\n -2.2222 -2.9136 -1.0171 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.8300 -2.2675 -0.7650 C ... |
CHEMBL1201010::en1_A7:R;A11:R;A12:S;A21:S;A23:S;A25:R;A28:S | CHEMBL1201010 | 1 | 1 | 2,564 | [
"\n RDKit 3D\n\n 61 64 0 0 0 0 0 0 0 0999 V2000\n 6.6421 -2.3620 0.9578 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.6902 -1.4794 1.1508 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.8598 -1.1781 1.9820 O 0 0 0 0 0 0 0 0 0 0 0 0\n 5.9664 -0.3986 0.1586 O ... |
CHEMBL1201087::en0_A5:R;A21:R;A32:S | CHEMBL1201087 | 0 | 2 | 2,565 | [
"\n RDKit 3D\n\n 70 73 0 0 0 0 0 0 0 0999 V2000\n -3.8006 -1.5524 -3.6921 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.9730 -2.4826 -2.7781 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.6877 -1.7883 -2.1082 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.6021 -0.3939 -1.8950 N ... |
CHEMBL1200989::en3_A8:R;A14:S;A17:R;A18:R;A19:S;A20:R;A23:S;A25:S;A34:S | CHEMBL1200989 | 3 | 1 | 2,567 | [
"\n RDKit 3D\n\n 73 76 0 0 0 0 0 0 0 0999 V2000\n 6.4876 -0.7994 3.9997 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.2631 -0.2260 4.1685 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.5837 -0.0395 2.7945 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.7766 -0.9302 1.9526 O ... |
CHEMBL1200688::en4_A10:S;A11:R;A13:R;A14:S;A16:R;A18:R;A20:S;A24:S;A26:R;A29:S;A34:R;A37:R;A40:R;A42:R;A46:S;A49:S;A53:S;A56:S | CHEMBL1200688 | 4 | 5 | 2,568 | [
"\n RDKit 3D\n\n135137 0 0 0 0 0 0 0 0999 V2000\n 8.3920 0.3378 -2.7076 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.5453 0.7856 -1.5894 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.5422 1.7822 -2.2093 O 0 0 0 0 0 0 0 0 0 0 0 0\n 5.6509 1.0915 -2.8369 C ... |
CHEMBL1201087::en3_A5:S;A21:S;A32:S | CHEMBL1201087 | 3 | 3 | 2,573 | [
"\n RDKit 3D\n\n 70 73 0 0 0 0 0 0 0 0999 V2000\n 0.3910 -3.5603 -0.8467 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.4435 -2.9787 -0.2912 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.4903 -2.1683 1.0862 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.5434 -0.7589 1.2009 N ... |
CHEMBL1201087::en1_A5:S;A21:R;A32:S | CHEMBL1201087 | 1 | 3 | 2,576 | [
"\n RDKit 3D\n\n 70 73 0 0 0 0 0 0 0 0999 V2000\n -3.0253 -4.9002 -0.0990 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.3435 -3.9767 -0.3559 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.9985 -2.6292 -1.0749 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.4202 -1.3936 -0.5977 N ... |
CHEMBL1201112::en0_A12:R;A14:R;A17:R;A19:S | CHEMBL1201112 | 0 | 1 | 2,579 | [
"\n RDKit 3D\n\n 36 38 0 0 0 0 0 0 0 0999 V2000\n 5.0705 2.0187 0.0436 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.8810 1.8433 -0.4627 O 0 0 0 0 0 0 0 0 0 0 0 0\n 3.0934 1.0583 -0.1605 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.5691 0.0932 0.6923 N ... |
CHEMBL1201129::en1_A5:R;A7:S;A9:S | CHEMBL1201129 | 1 | 1 | 2,580 | [
"\n RDKit 3D\n\n 28 29 0 0 0 0 0 0 0 0999 V2000\n 5.0136 -0.0411 0.9481 N 0 0 0 0 0 0 0 0 0 0 0 0\n 3.8192 -0.1518 0.6864 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.9547 -0.5462 1.5435 N 0 0 0 0 0 0 0 0 0 0 0 0\n 1.8032 -0.4924 1.1802 C ... |
CHEMBL1201129::en0_A5:S;A7:S;A9:S | CHEMBL1201129 | 0 | 1 | 2,581 | [
"\n RDKit 3D\n\n 28 29 0 0 0 0 0 0 0 0999 V2000\n 4.1808 -0.7151 2.1313 N 0 0 0 0 0 0 0 0 0 0 0 0\n 3.2396 -0.7688 1.3924 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.0308 -0.4526 1.9998 N 0 0 0 0 0 0 0 0 0 0 0 0\n 1.1211 -0.3635 1.1803 C ... |
CHEMBL1200975::en3_A1:S;A3:S;A4:S;A6:S;A14:S;A16:S;A18:R;A21:S;A23:R | CHEMBL1200975 | 3 | 2 | 2,582 | [
"\n RDKit 3D\n\n 70 73 0 0 0 0 0 0 0 0999 V2000\n 2.1470 2.4222 0.7521 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.0957 1.2614 1.1576 C 0 0 1 0 0 0 0 0 0 0 0 0\n -0.2682 2.0989 0.9430 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.0226 0.8871 0.4456 C ... |
CHEMBL1200975::en0_A1:R;A3:R;A4:S;A6:S;A14:S;A16:S;A18:R;A21:S;A23:R | CHEMBL1200975 | 0 | 2 | 2,584 | [
"\n RDKit 3D\n\n 70 73 0 0 0 0 0 0 0 0999 V2000\n -0.0403 -1.9891 2.1659 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.4996 -0.7355 2.4051 C 0 0 2 0 0 0 0 0 0 0 0 0\n -0.5982 0.4679 2.7285 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.0398 1.0100 1.3976 C ... |
CHEMBL1200989::en2_A8:S;A14:S;A17:R;A18:R;A19:S;A20:R;A23:S;A25:S;A34:S | CHEMBL1200989 | 2 | 1 | 2,586 | [
"\n RDKit 3D\n\n 73 76 0 0 0 0 0 0 0 0999 V2000\n -7.7833 -1.8480 -0.0139 C 0 0 0 0 0 0 0 0 0 0 0 0\n -6.3140 -2.6777 0.1853 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.2140 -1.5106 -0.2474 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.2901 -0.5859 -0.9524 O ... |
CHEMBL1201101::en0_A1:S;A4:R;A5:S;A14:R;A16:S;A19:S | CHEMBL1201101 | 0 | 3 | 2,587 | [
"\n RDKit 3D\n\n 70 74 0 0 0 0 0 0 0 0999 V2000\n -0.4217 -1.6372 0.4132 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.5503 -0.5992 -0.3607 C 0 0 2 0 0 0 0 0 0 0 0 0\n -0.6236 0.8767 0.5063 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.9848 1.3590 0.5766 C ... |
CHEMBL1201112::en2_A12:R;A14:S;A17:R;A19:S | CHEMBL1201112 | 2 | 1 | 2,590 | [
"\n RDKit 3D\n\n 36 38 0 0 0 0 0 0 0 0999 V2000\n 4.4255 -3.6053 0.2330 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.1254 -3.5266 0.3751 O 0 0 0 0 0 0 0 0 0 0 0 0\n 2.8063 -2.0336 0.2288 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.8273 -1.1474 0.0907 N ... |
CHEMBL1200989::en1_A8:R;A14:R;A17:R;A18:R;A19:S;A20:R;A23:S;A25:S;A34:S | CHEMBL1200989 | 1 | 1 | 2,591 | [
"\n RDKit 3D\n\n 73 76 0 0 0 0 0 0 0 0999 V2000\n 4.8549 3.8289 2.0246 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.9960 2.6633 0.9492 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.8426 1.9772 0.8896 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.7733 2.2972 0.9251 O ... |
CHEMBL1201112::en1_A12:S;A14:R;A17:R;A19:S | CHEMBL1201112 | 1 | 1 | 2,592 | [
"\n RDKit 3D\n\n 36 38 0 0 0 0 0 0 0 0999 V2000\n 5.7133 -0.2769 -0.4733 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.5768 -0.3749 -1.0721 O 0 0 0 0 0 0 0 0 0 0 0 0\n 3.5024 -0.1301 -0.3359 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.6807 -0.2348 0.9782 N ... |
CHEMBL1200969::en2_A1:R;A7:S;A10:S;A11:S;A14:S;A16:R;A36:R | CHEMBL1200969 | 2 | 5 | 2,593 | [
"\n RDKit 3D\n\n 67 71 0 0 0 0 0 0 0 0999 V2000\n -4.0681 -1.2238 -2.2132 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.9171 -0.9348 -0.6495 C 0 0 2 0 0 0 0 0 0 0 0 0\n -4.2672 -1.9059 0.1960 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.4508 -2.2790 0.3882 C ... |
CHEMBL1201010::en0_A7:S;A11:R;A12:S;A21:S;A23:S;A25:R;A28:S | CHEMBL1201010 | 0 | 2 | 2,598 | [
"\n RDKit 3D\n\n 61 64 0 0 0 0 0 0 0 0999 V2000\n 2.9231 2.2611 1.9076 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.9278 1.1596 1.2398 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.0262 1.6801 0.7853 O 0 0 0 0 0 0 0 0 0 0 0 0\n 3.5085 0.1041 1.1037 O ... |
CHEMBL1201012::en0_A4:R;A6:R;A7:S;A9:S;A17:R;A19:R;A20:R;A23:S;A25:S | CHEMBL1201012 | 0 | 1 | 2,600 | [
"\n RDKit 3D\n\n 64 68 0 0 0 0 0 0 0 0999 V2000\n -1.7042 -0.9691 -3.5816 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.3473 -0.4867 -2.3247 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.6835 0.2569 -2.7915 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.4238 0.7298 -1.8104 O ... |
CHEMBL1201012::en3_A4:S;A6:S;A7:S;A9:S;A17:R;A19:R;A20:R;A23:S;A25:S | CHEMBL1201012 | 3 | 1 | 2,601 | [
"\n RDKit 3D\n\n 64 68 0 0 0 0 0 0 0 0999 V2000\n -5.1675 0.4904 -1.7258 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.5568 0.4031 -1.5987 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.9970 0.8070 -3.0275 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.0944 1.6757 -0.7554 O ... |
CHEMBL1201012::en2_A4:R;A6:S;A7:S;A9:S;A17:R;A19:R;A20:R;A23:S;A25:S | CHEMBL1201012 | 2 | 1 | 2,602 | [
"\n RDKit 3D\n\n 64 68 0 0 0 0 0 0 0 0999 V2000\n -1.4424 3.1161 0.6758 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.2777 1.7186 0.9673 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.7197 2.3697 0.9992 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.8266 1.2180 2.1496 O ... |
CHEMBL1201109::en0_A4:R;A6:R;A7:S;A16:R;A18:R;A19:R;A22:S;A24:S | CHEMBL1201109 | 0 | 1 | 2,603 | [
"\n RDKit 3D\n\n 62 66 0 0 0 0 0 0 0 0999 V2000\n 4.8240 -1.4233 0.5825 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.5054 -1.2651 1.1871 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.0422 -2.0904 2.1886 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.6702 0.2090 1.7623 O ... |
CHEMBL1200975::en1_A1:S;A3:R;A4:S;A6:S;A14:S;A16:S;A18:R;A21:S;A23:R | CHEMBL1200975 | 1 | 1 | 2,604 | [
"\n RDKit 3D\n\n 70 73 0 0 0 0 0 0 0 0999 V2000\n 1.4756 0.6966 2.9791 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.6665 0.0844 1.9245 C 0 0 1 0 0 0 0 0 0 0 0 0\n -0.7888 0.6515 2.1247 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.1314 1.5167 0.9420 C ... |
CHEMBL1201048::en2_A5:R;A8:S;A9:R;A12:R;A16:R;A19:S;A21:R;A24:S | CHEMBL1201048 | 2 | 1 | 2,605 | [
"\n RDKit 3D\n\n 62 65 0 0 0 0 0 0 0 0999 V2000\n 6.0009 2.5257 0.0217 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.9385 1.9301 1.0527 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.6065 0.7012 0.7837 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.1974 -0.2781 1.3324 O ... |
CHEMBL1200989::en4_A8:S;A14:R;A17:S;A18:R;A19:S;A20:R;A23:S;A25:S;A34:S | CHEMBL1200989 | 4 | 1 | 2,606 | [
"\n RDKit 3D\n\n 73 76 0 0 0 0 0 0 0 0999 V2000\n 5.1568 3.8502 -2.4177 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.9172 2.9301 -2.1167 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.0825 1.9493 -1.2403 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.1587 1.2563 -1.0806 O ... |
CHEMBL1201087::en4_A5:R;A21:R;A32:R | CHEMBL1201087 | 4 | 4 | 2,607 | [
"\n RDKit 3D\n\n 70 73 0 0 0 0 0 0 0 0999 V2000\n 2.3008 3.6269 -1.4767 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.5733 2.8782 -0.4916 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.8208 3.1276 0.9931 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.0073 1.8276 1.6966 N ... |
CHEMBL1201129::en4_A5:S;A7:S;A9:R | CHEMBL1201129 | 4 | 1 | 2,611 | [
"\n RDKit 3D\n\n 28 29 0 0 0 0 0 0 0 0999 V2000\n 4.8933 -0.0760 -0.3011 N 0 0 0 0 0 0 0 0 0 0 0 0\n 3.6988 -0.2579 0.1787 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.9468 0.8989 -0.4099 N 0 0 0 0 0 0 0 0 0 0 0 0\n 1.8022 0.8840 -0.0181 C ... |
CHEMBL1201064::en1_A4:S;A10:R;A11:S;A13:S;A21:S;A23:S;A25:R;A28:S | CHEMBL1201064 | 1 | 1 | 2,612 | [
"\n RDKit 3D\n\n 61 64 0 0 0 0 0 0 0 0999 V2000\n -5.6713 1.6984 -0.6708 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.6205 0.3805 -0.8408 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.7721 -0.3004 -1.6290 O 0 0 0 0 0 0 0 0 0 0 0 0\n -3.4087 0.6719 -0.1042 O ... |
CHEMBL1201087::en2_A5:R;A21:S;A32:S | CHEMBL1201087 | 2 | 3 | 2,613 | [
"\n RDKit 3D\n\n 70 73 0 0 0 0 0 0 0 0999 V2000\n -0.4444 -2.4441 3.2371 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.6600 -1.5002 2.7527 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.0017 -0.8869 2.2924 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.8523 -0.3760 0.9430 N ... |
CHEMBL1201012::en1_A4:S;A6:R;A7:S;A9:S;A17:R;A19:R;A20:R;A23:S;A25:S | CHEMBL1201012 | 1 | 1 | 2,616 | [
"\n RDKit 3D\n\n 64 68 0 0 0 0 0 0 0 0999 V2000\n -5.6729 -0.2557 1.2318 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.0984 -0.1616 1.5307 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.8626 0.9126 2.7786 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.2948 -1.2241 1.6087 O ... |
CHEMBL1201116::en1_A4:S;A5:R;A9:S;A23:R | CHEMBL1201116 | 1 | 1 | 2,617 | [
"\n RDKit 3D\n\n 50 53 0 0 0 0 0 0 0 0999 V2000\n -4.2094 -1.3185 -2.0747 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.1076 -1.3783 -0.4528 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.3266 -1.7240 0.1688 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.5144 -2.1507 0.1980 S ... |
CHEMBL1201048::en0_A5:R;A8:R;A9:R;A12:R;A16:R;A19:S;A21:R;A24:S | CHEMBL1201048 | 0 | 1 | 2,618 | [
"\n RDKit 3D\n\n 62 65 0 0 0 0 0 0 0 0999 V2000\n 7.1793 -0.7504 -1.9285 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.8456 -1.4446 -1.6016 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.1503 -0.3984 -0.5681 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.6655 0.5640 -0.0620 O ... |
CHEMBL1201116::en0_A4:R;A5:R;A9:S;A23:R | CHEMBL1201116 | 0 | 1 | 2,619 | [
"\n RDKit 3D\n\n 50 53 0 0 0 0 0 0 0 0999 V2000\n -3.4541 1.5235 -1.8372 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.3483 0.4968 -0.4583 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.2933 1.2703 0.5508 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.5082 0.8031 0.2498 S ... |
CHEMBL1200969::en4_A1:R;A7:R;A10:R;A11:S;A14:S;A16:R;A36:R | CHEMBL1200969 | 4 | 5 | 2,620 | [
"\n RDKit 3D\n\n 67 71 0 0 0 0 0 0 0 0999 V2000\n -4.1348 -1.5515 -1.0802 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.8987 -1.0792 0.4013 C 0 0 2 0 0 0 0 0 0 0 0 0\n -4.1541 -1.9465 1.4074 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.3059 -2.2821 1.7784 C ... |
CHEMBL1201064::en2_A4:R;A10:S;A11:S;A13:S;A21:S;A23:S;A25:R;A28:S | CHEMBL1201064 | 2 | 1 | 2,625 | [
"\n RDKit 3D\n\n 61 64 0 0 0 0 0 0 0 0999 V2000\n -3.4076 2.1663 -2.6559 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.6731 0.9523 -1.5006 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.7627 0.8898 -1.1576 O 0 0 0 0 0 0 0 0 0 0 0 0\n -2.4671 0.5652 -0.9987 O ... |
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