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 |
|---|---|---|---|---|---|
CHEMBL232202::en1_A2:R;A4:R;A13:R;A15:R;A17:S | CHEMBL232202 | 1 | 1 | 24,036 | [
"\n RDKit 3D\n\n 35 36 0 0 0 0 0 0 0 0999 V2000\n -3.8233 2.1362 -2.1974 O 0 0 0 0 0 0 0 0 0 0 0 0\n -2.8732 1.9901 -0.9893 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.7815 1.0479 -1.0688 C 0 0 1 0 0 0 0 0 0 0 0 0\n -0.6369 1.2749 -0.1630 O ... |
CHEMBL232875::en3_A11:R | CHEMBL232875 | 3 | 2 | 24,037 | [
"\n RDKit 3D\n\n 41 43 0 0 0 0 0 0 0 0999 V2000\n 7.3227 -0.0552 -0.1108 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.6332 -1.2628 -0.8568 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.2296 -1.0741 -0.4575 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.6793 -1.7563 0.5707 C ... |
CHEMBL2304041::en2_A3:S;A9:S;A15:S;A27:S;A29:R;A34:S;A36:S | CHEMBL2304041 | 2 | 1 | 24,039 | [
"\n RDKit 3D\n\n 79 82 0 0 0 0 0 0 0 0999 V2000\n -7.4167 0.5383 0.6241 C 0 0 0 0 0 0 0 0 0 0 0 0\n -6.4186 -0.2700 -0.0080 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.2920 0.6580 -0.7418 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.9989 0.8571 0.1923 C ... |
CHEMBL232875::en2_A11:S | CHEMBL232875 | 2 | 2 | 24,040 | [
"\n RDKit 3D\n\n 41 43 0 0 0 0 0 0 0 0999 V2000\n 7.2124 -0.6898 1.2307 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.8355 -1.1076 0.9775 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.3090 0.1921 0.1147 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.9922 1.1451 -0.6315 C ... |
CHEMBL224436::en0_A2:S;A3:R;A5:R;A7:S;A9:S;A11:S;A13:S;A16:S;A24:S;A27:S;A31:R;A33:R;A38:R;A40:S;A47:R;A53:S | CHEMBL224436 | 0 | 4 | 24,042 | [
"\n RDKit 3D\n\n127129 0 0 0 0 0 0 0 0999 V2000\n -3.3180 -4.0588 -4.2911 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.1299 -3.8308 -2.8434 O 0 0 0 0 0 0 0 0 0 0 0 0\n -2.7351 -2.2732 -2.6507 C 0 0 2 0 0 0 0 0 0 0 0 0\n -2.2906 -2.1134 -1.1596 C ... |
CHEMBL232656::en0_A1:R | CHEMBL232656 | 0 | 5 | 24,046 | [
"\n RDKit 3D\n\n 54 56 0 0 0 0 0 0 0 0999 V2000\n 0.8983 -2.2231 0.0715 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.6222 -1.2592 -0.7590 C 0 0 2 0 0 0 0 0 0 0 0 0\n 1.8604 -0.6216 -1.6018 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.0419 -0.2155 -0.7640 N ... |
CHEMBL232202::en0_A2:S;A4:R;A13:R;A15:R;A17:S | CHEMBL232202 | 0 | 1 | 24,051 | [
"\n RDKit 3D\n\n 35 36 0 0 0 0 0 0 0 0999 V2000\n -2.0492 -2.0526 -1.7630 O 0 0 0 0 0 0 0 0 0 0 0 0\n -2.4799 -0.9962 -2.0335 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.5142 0.1721 -0.8110 C 0 0 2 0 0 0 0 0 0 0 0 0\n -1.1559 0.0298 -0.1918 O ... |
CHEMBL232943::en0_A15:S | CHEMBL232943 | 0 | 3 | 24,052 | [
"\n RDKit 3D\n\n 52 54 0 0 0 0 0 0 0 0999 V2000\n -5.4948 -2.9713 0.2873 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.4027 -1.7831 0.7104 O 0 0 0 0 0 0 0 0 0 0 0 0\n -4.9103 -0.7227 -0.2184 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.3732 -1.0915 -1.2867 O ... |
CHEMBL2325741::en0_A5:R | CHEMBL2325741 | 0 | 5 | 24,055 | [
"\n RDKit 3D\n\n 55 58 0 0 0 0 0 0 0 0999 V2000\n -0.7697 -0.8745 3.4739 N 0 0 0 0 0 0 0 0 0 0 0 0\n -0.4160 -0.5465 2.2474 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.1256 -0.0537 2.0779 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.9993 -0.3928 2.9462 O ... |
CHEMBL2308885::en1_A6:S;A11:R;A14:R;A15:S;A24:S;A26:S;A31:S | CHEMBL2308885 | 1 | 1 | 24,060 | [
"\n RDKit 3D\n\n 65 68 0 0 0 0 0 0 0 0999 V2000\n -7.2780 2.1369 -0.0794 C 0 0 0 0 0 0 0 0 0 0 0 0\n -6.2163 0.7885 0.2370 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.9730 1.1201 -0.7108 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.9757 -0.1022 -0.5437 C ... |
CHEMBL2333941::en0_A1:R | CHEMBL2333941 | 0 | 1 | 24,061 | [
"\n RDKit 3D\n\n 36 38 0 0 0 0 0 0 0 0999 V2000\n -2.3603 0.9372 1.5713 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.8396 0.0977 0.3433 C 0 0 2 0 0 0 0 0 0 0 0 0\n -0.4791 -0.3923 0.5917 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.8174 0.0439 0.1104 C ... |
CHEMBL2325429::en0_A12:S | CHEMBL2325429 | 0 | 5 | 24,062 | [
"\n RDKit 3D\n\n 70 73 0 0 0 0 0 0 0 0999 V2000\n 2.9868 2.1277 4.5550 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.8957 1.1150 3.4166 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.4792 1.7218 2.2011 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.3635 0.9428 1.0466 C ... |
CHEMBL2303614::en0_A4:R;A5:R;A9:S;A11:S;A15:R;A18:S;A20:S;A22:S;A28:R;A32:S | CHEMBL2303614 | 0 | 3 | 24,067 | [
"\n RDKit 3D\n\n 68 69 0 0 0 0 0 0 0 0999 V2000\n -0.6492 -0.9626 -3.5688 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.6600 0.1622 -2.7376 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.0350 1.3526 -3.0352 O 0 0 0 0 0 0 0 0 0 0 0 0\n -1.4459 0.3367 -1.7365 N ... |
CHEMBL2308885::en2_A6:R;A11:S;A14:R;A15:S;A24:S;A26:S;A31:S | CHEMBL2308885 | 2 | 1 | 24,070 | [
"\n RDKit 3D\n\n 65 68 0 0 0 0 0 0 0 0999 V2000\n 5.7579 0.1031 -2.0506 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.9722 -1.3243 -1.7390 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.5062 -0.7799 -1.8539 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.1414 0.0098 -0.6874 C ... |
CHEMBL2325429::en1_A12:R | CHEMBL2325429 | 1 | 6 | 24,071 | [
"\n RDKit 3D\n\n 70 73 0 0 0 0 0 0 0 0999 V2000\n 3.9282 -2.4162 3.7432 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.5359 -1.7950 2.6889 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.3543 -0.9010 2.7334 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.0039 -0.1843 1.6549 C ... |
CHEMBL2325741::en1_A5:S | CHEMBL2325741 | 1 | 3 | 24,077 | [
"\n RDKit 3D\n\n 55 58 0 0 0 0 0 0 0 0999 V2000\n 0.6956 -3.6403 -0.7967 N 0 0 0 0 0 0 0 0 0 0 0 0\n 0.3718 -2.4691 -0.4144 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.1342 -2.1316 -0.5234 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.7170 -3.0465 -1.0361 O ... |
CHEMBL2308885::en3_A6:S;A11:S;A14:R;A15:S;A24:S;A26:S;A31:S | CHEMBL2308885 | 3 | 1 | 24,080 | [
"\n RDKit 3D\n\n 65 68 0 0 0 0 0 0 0 0999 V2000\n 6.8509 1.4980 1.1934 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.4796 0.9655 1.5747 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.8176 0.5917 0.3598 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.4394 0.2700 0.6158 C ... |
CHEMBL2308885::en4_A6:R;A11:R;A14:S;A15:S;A24:S;A26:S;A31:S | CHEMBL2308885 | 4 | 2 | 24,081 | [
"\n RDKit 3D\n\n 65 68 0 0 0 0 0 0 0 0999 V2000\n 2.7699 3.2694 2.1326 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.6825 1.7075 1.5838 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.1853 0.9174 2.6015 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.9708 -0.4750 2.0262 C ... |
CHEMBL2272031::en2_A5:S;A7:S;A11:R;A13:S;A26:S;A28:R;A30:R;A33:S;A36:R;A39:S;A42:R;A45:S | CHEMBL2272031 | 2 | 1 | 24,083 | [
"\n RDKit 3D\n\n105105 0 0 0 0 0 0 0 0999 V2000\n 9.1576 -1.0023 -1.7517 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.3736 -1.0182 -2.8854 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.0515 -0.1530 -2.5865 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.2249 -1.0845 -1.7501 C ... |
CHEMBL2272031::en3_A5:S;A7:S;A11:S;A13:R;A26:R;A28:R;A30:S;A33:R;A36:R;A39:R;A42:S;A45:R | CHEMBL2272031 | 3 | 1 | 24,084 | [
"\n RDKit 3D\n\n105105 0 0 0 0 0 0 0 0999 V2000\n 8.8708 -0.4833 -1.6843 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.6257 0.5711 -0.7759 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.1899 0.8530 -0.3496 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.3114 0.9288 -1.5343 C ... |
CHEMBL2333941::en1_A1:S | CHEMBL2333941 | 1 | 1 | 24,085 | [
"\n RDKit 3D\n\n 36 38 0 0 0 0 0 0 0 0999 V2000\n -1.3610 -0.1612 1.9777 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.6957 -0.1437 0.6217 C 0 0 1 0 0 0 0 0 0 0 0 0\n -0.4626 0.1640 -0.3174 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.9077 -0.2359 0.0453 C ... |
CHEMBL2303614::en2_A4:R;A5:S;A9:S;A11:S;A15:R;A18:S;A20:S;A22:S;A28:R;A32:S | CHEMBL2303614 | 2 | 2 | 24,086 | [
"\n RDKit 3D\n\n 68 69 0 0 0 0 0 0 0 0999 V2000\n -1.4008 3.7939 -0.8975 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.9988 2.2601 -0.6275 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.6583 1.9805 -1.5045 O 0 0 0 0 0 0 0 0 0 0 0 0\n -1.6456 1.8691 0.5636 N ... |
CHEMBL2304041::en3_A3:R;A9:S;A15:S;A27:S;A29:R;A34:S;A36:S | CHEMBL2304041 | 3 | 1 | 24,088 | [
"\n RDKit 3D\n\n 79 82 0 0 0 0 0 0 0 0999 V2000\n -4.7997 -3.1076 1.5727 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.2693 -2.2403 1.1319 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.5652 -0.7256 0.7973 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.9985 -0.7088 1.1655 C ... |
CHEMBL226335::en4_A1:S;A3:S;A6:R;A8:R;A31:R;A33:R;A35:S;A37:R;A39:R;A41:S | CHEMBL226335 | 4 | 9 | 24,089 | [
"\n RDKit 3D\n\n 73 77 0 0 0 0 0 0 0 0999 V2000\n 0.4932 0.8129 5.0436 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.9574 0.6164 3.6734 C 0 0 2 0 0 0 0 0 0 0 0 0\n 1.0561 -0.5150 3.2356 O 0 0 0 0 0 0 0 0 0 0 0 0\n 1.4517 -0.6867 1.8620 C ... |
CHEMBL232656::en1_A1:S | CHEMBL232656 | 1 | 6 | 24,098 | [
"\n RDKit 3D\n\n 54 56 0 0 0 0 0 0 0 0999 V2000\n -1.9136 -2.2530 -1.1373 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.1525 -1.1006 -0.7892 C 0 0 1 0 0 0 0 0 0 0 0 0\n -2.0930 0.3035 -0.5948 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.6054 0.4004 0.7153 N ... |
CHEMBL2331680::en0_A20:S | CHEMBL2331680 | 0 | 1 | 24,104 | [
"\n RDKit 3D\n\n 65 69 0 0 0 0 0 0 0 0999 V2000\n 10.0455 -0.1086 0.4991 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.0878 0.2116 -0.3786 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.9225 -0.3986 -0.3642 N 0 0 0 0 0 0 0 0 0 0 0 0\n 6.7649 0.0830 -0.1423 C ... |
CHEMBL2219413::en1_A51:S;A61:R | CHEMBL2219413 | 1 | 18 | 24,105 | [
"\n RDKit 3D\n\n116120 0 0 0 0 0 0 0 0999 V2000\n -10.7512 -0.3544 -2.3709 N 0 0 0 0 0 0 0 0 0 0 0 0\n -9.9774 -1.4131 -1.6433 C 0 0 0 0 0 0 0 0 0 0 0 0\n -8.9657 -2.0103 -2.1787 N 0 0 0 0 0 0 0 0 0 0 0 0\n -10.0707 -1.4103 -0.2852 N ... |
CHEMBL2336325::en1_A19:R;A28:S | CHEMBL2336325 | 1 | 2 | 24,123 | [
"\n RDKit 3D\n\n 64 68 0 0 0 0 0 0 0 0999 V2000\n 9.3671 -0.2466 1.0031 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.2056 0.2313 0.8608 N 0 0 0 0 0 0 0 0 0 0 0 0\n 7.0482 -0.0389 1.2908 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.0395 -1.1195 1.9062 O ... |
CHEMBL231884::en0_A16:S;A18:R;A21:R;A23:R;A25:R;A27:S;A29:S;A31:R;A33:S;A35:S | CHEMBL231884 | 0 | 4 | 24,125 | [
"\n RDKit 3D\n\n 75 79 0 0 0 0 0 0 0 0999 V2000\n 10.2977 -1.7254 -2.4629 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.0301 -2.2926 -2.4445 O 0 0 0 0 0 0 0 0 0 0 0 0\n 8.1208 -1.2058 -2.0067 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.4561 0.0144 -1.4766 C ... |
CHEMBL2331680::en1_A20:R | CHEMBL2331680 | 1 | 1 | 24,129 | [
"\n RDKit 3D\n\n 65 69 0 0 0 0 0 0 0 0999 V2000\n 9.2421 0.2746 -1.6664 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.7257 -0.9692 -0.6290 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.7206 -0.1960 0.1989 N 0 0 0 0 0 0 0 0 0 0 0 0\n 6.4863 -0.5338 -0.0274 C ... |
CHEMBL2338397::en0_A1:S;A14:S | CHEMBL2338397 | 0 | 4 | 24,130 | [
"\n RDKit 3D\n\n 56 58 0 0 0 0 0 0 0 0999 V2000\n 2.9857 3.4754 1.3363 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.5227 1.8590 1.5282 C 0 0 2 0 0 0 0 0 0 0 0 0\n 3.2596 1.1796 0.6323 N 0 0 0 0 0 0 0 0 0 0 0 0\n 3.9855 0.0316 1.0577 C ... |
CHEMBL232943::en1_A15:R | CHEMBL232943 | 1 | 5 | 24,134 | [
"\n RDKit 3D\n\n 52 54 0 0 0 0 0 0 0 0999 V2000\n -6.0805 -1.7875 0.3365 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.5448 -0.6955 0.8359 O 0 0 0 0 0 0 0 0 0 0 0 0\n -4.7810 0.2050 -0.0477 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.3747 -0.2378 -1.1367 O ... |
CHEMBL2338397::en3_A1:R;A14:R | CHEMBL2338397 | 3 | 4 | 24,139 | [
"\n RDKit 3D\n\n 56 58 0 0 0 0 0 0 0 0999 V2000\n 2.6464 1.4480 2.7963 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.3979 0.9632 1.4329 C 0 0 1 0 0 0 0 0 0 0 0 0\n 3.3921 0.2779 0.8414 N 0 0 0 0 0 0 0 0 0 0 0 0\n 4.4774 0.6778 0.0537 C ... |
CHEMBL2347655::en0_A18:R | CHEMBL2347655 | 0 | 1 | 24,143 | [
"\n RDKit 3D\n\n 51 53 0 0 0 0 0 0 0 0999 V2000\n -0.8430 4.8443 0.6890 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.4030 4.0775 -0.4549 O 0 0 0 0 0 0 0 0 0 0 0 0\n 0.2292 3.0380 -0.3348 N 0 0 0 0 0 0 0 0 0 0 0 0\n 1.7086 2.9796 -0.7049 C ... |
CHEMBL2347655::en1_A18:S | CHEMBL2347655 | 1 | 1 | 24,144 | [
"\n RDKit 3D\n\n 51 53 0 0 0 0 0 0 0 0999 V2000\n 2.2431 2.8728 -0.9000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.3564 2.0551 -1.6143 O 0 0 0 0 0 0 0 0 0 0 0 0\n 0.0850 2.5301 -1.1997 N 0 0 0 0 0 0 0 0 0 0 0 0\n -0.4218 3.6836 -1.7736 C ... |
CHEMBL232202::en2_A2:S;A4:S;A13:R;A15:R;A17:S | CHEMBL232202 | 2 | 1 | 24,145 | [
"\n RDKit 3D\n\n 35 36 0 0 0 0 0 0 0 0999 V2000\n -1.4120 2.1605 1.6581 O 0 0 0 0 0 0 0 0 0 0 0 0\n -2.2747 1.0914 1.2004 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.7487 -0.1403 1.2355 C 0 0 2 0 0 0 0 0 0 0 0 0\n -0.4861 -0.3123 0.4270 O ... |
CHEMBL232202::en4_A2:S;A4:R;A13:S;A15:R;A17:S | CHEMBL232202 | 4 | 2 | 24,146 | [
"\n RDKit 3D\n\n 35 36 0 0 0 0 0 0 0 0999 V2000\n -0.6027 2.2463 1.1901 O 0 0 0 0 0 0 0 0 0 0 0 0\n -1.3763 1.3897 0.3883 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.6497 0.2112 0.9780 C 0 0 2 0 0 0 0 0 0 0 0 0\n -0.5021 -0.7443 0.7931 O ... |
CHEMBL2336325::en2_A19:S;A28:R | CHEMBL2336325 | 2 | 1 | 24,148 | [
"\n RDKit 3D\n\n 64 68 0 0 0 0 0 0 0 0999 V2000\n 8.2113 2.6416 -0.0378 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.5086 1.3017 -0.3170 N 0 0 0 0 0 0 0 0 0 0 0 0\n 6.2568 1.6342 -0.7538 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.7766 2.6668 -0.8588 O ... |
CHEMBL230006::en1_A3:S;A7:S;A9:S;A14:R;A16:R;A23:S;A27:R;A29:R;A33:S | CHEMBL230006 | 1 | 1 | 24,149 | [
"\n RDKit 3D\n\n 80 84 0 0 0 0 0 0 0 0999 V2000\n -3.0934 0.0528 2.4992 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.9346 0.5006 1.5546 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.3960 2.0693 2.0978 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.0891 -0.1921 1.3788 C ... |
CHEMBL23550::en4_A9:R;A11:S;A14:R | CHEMBL23550 | 4 | 1 | 24,150 | [
"\n RDKit 3D\n\n 34 36 0 0 0 0 0 0 0 0999 V2000\n 4.0679 2.1931 -0.0772 N 0 0 0 0 0 0 0 0 0 0 0 0\n 3.5992 0.8046 0.3912 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.2886 0.2190 1.1310 N 0 0 0 0 0 0 0 0 0 0 0 0\n 3.8815 -1.0256 1.6285 C ... |
CHEMBL2336325::en0_A19:S;A28:S | CHEMBL2336325 | 0 | 2 | 24,151 | [
"\n RDKit 3D\n\n 64 68 0 0 0 0 0 0 0 0999 V2000\n 7.5860 3.5052 0.7658 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.0349 2.0923 0.4334 N 0 0 0 0 0 0 0 0 0 0 0 0\n 6.0159 1.7606 1.0919 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.6332 2.2100 2.0986 O ... |
CHEMBL2338675::en3_A9:S;A11:S;A14:S;A18:S;A22:R | CHEMBL2338675 | 3 | 1 | 24,153 | [
"\n RDKit 3D\n\n 38 41 0 0 0 0 0 0 0 0999 V2000\n 5.9623 0.6634 -0.4412 N 0 0 0 0 0 0 0 0 0 0 0 0\n 4.7270 0.8003 -0.2919 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.4181 2.2090 0.0457 N 0 0 0 0 0 0 0 0 0 0 0 0\n 3.1822 2.5334 0.1988 C ... |
CHEMBL2338397::en1_A1:R;A14:S | CHEMBL2338397 | 1 | 3 | 24,154 | [
"\n RDKit 3D\n\n 56 58 0 0 0 0 0 0 0 0999 V2000\n 0.5822 2.1994 -0.0340 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.3520 0.6410 -0.0791 C 0 0 1 0 0 0 0 0 0 0 0 0\n 2.6070 0.7971 0.6809 N 0 0 0 0 0 0 0 0 0 0 0 0\n 3.8949 0.6829 0.0679 C ... |
CHEMBL2338397::en2_A1:S;A14:R | CHEMBL2338397 | 2 | 3 | 24,157 | [
"\n RDKit 3D\n\n 56 58 0 0 0 0 0 0 0 0999 V2000\n 3.3849 -0.8579 2.0839 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.5317 -1.4357 1.0521 C 0 0 2 0 0 0 0 0 0 0 0 0\n 2.5646 -0.1988 0.0164 N 0 0 0 0 0 0 0 0 0 0 0 0\n 2.8246 -0.5334 -1.2954 C ... |
CHEMBL2304041::en1_A3:R;A9:R;A15:S;A27:S;A29:R;A34:S;A36:S | CHEMBL2304041 | 1 | 1 | 24,160 | [
"\n RDKit 3D\n\n 79 82 0 0 0 0 0 0 0 0999 V2000\n -6.4527 0.6569 -0.5699 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.5917 -0.3637 0.2199 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.5220 -1.0391 -0.3871 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.0194 -0.7172 0.1036 C ... |
CHEMBL224436::en4_A2:R;A3:R;A5:R;A7:R;A9:S;A11:S;A13:S;A16:S;A24:R;A27:R;A31:R;A33:S;A38:R;A40:S;A47:R;A53:R | CHEMBL224436 | 4 | 4 | 24,161 | [
"\n RDKit 3D\n\n127129 0 0 0 0 0 0 0 0999 V2000\n -4.3244 2.0770 3.0119 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.3534 1.5463 2.0626 O 0 0 0 0 0 0 0 0 0 0 0 0\n -3.6573 0.6722 1.2457 C 0 0 1 0 0 0 0 0 0 0 0 0\n -2.5960 0.6184 0.0402 C ... |
CHEMBL23550::en3_A9:S;A11:R;A14:S | CHEMBL23550 | 3 | 1 | 24,165 | [
"\n RDKit 3D\n\n 34 36 0 0 0 0 0 0 0 0999 V2000\n 3.5473 1.8056 -1.9780 N 0 0 0 0 0 0 0 0 0 0 0 0\n 3.3379 0.6001 -1.0051 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.3129 0.2179 -0.3881 N 0 0 0 0 0 0 0 0 0 0 0 0\n 4.2204 -0.9049 0.4691 C ... |
CHEMBL23550::en1_A9:S;A11:S;A14:S | CHEMBL23550 | 1 | 1 | 24,166 | [
"\n RDKit 3D\n\n 34 36 0 0 0 0 0 0 0 0999 V2000\n 3.5311 -2.0459 0.1380 N 0 0 0 0 0 0 0 0 0 0 0 0\n 3.2789 -0.9245 0.1946 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.2215 0.1707 0.0001 N 0 0 0 0 0 0 0 0 0 0 0 0\n 4.0742 1.5008 -0.1626 C ... |
CHEMBL23550::en2_A9:R;A11:R;A14:S | CHEMBL23550 | 2 | 1 | 24,167 | [
"\n RDKit 3D\n\n 34 36 0 0 0 0 0 0 0 0999 V2000\n 3.1924 -1.1030 1.9813 N 0 0 0 0 0 0 0 0 0 0 0 0\n 3.0637 -0.4509 1.0384 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.0876 0.3510 0.4785 N 0 0 0 0 0 0 0 0 0 0 0 0\n 4.0549 1.2191 -0.5794 C ... |
CHEMBL2336325::en3_A19:R;A28:R | CHEMBL2336325 | 3 | 1 | 24,168 | [
"\n RDKit 3D\n\n 64 68 0 0 0 0 0 0 0 0999 V2000\n 9.4671 -0.3351 0.8052 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.2864 -1.1109 0.5436 N 0 0 0 0 0 0 0 0 0 0 0 0\n 7.2307 -0.1376 0.2490 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.3300 1.0407 0.3031 O ... |
CHEMBL2338675::en0_A9:R;A11:R;A14:S;A18:S;A22:R | CHEMBL2338675 | 0 | 1 | 24,169 | [
"\n RDKit 3D\n\n 38 41 0 0 0 0 0 0 0 0999 V2000\n -6.2057 -0.3420 -0.1332 N 0 0 0 0 0 0 0 0 0 0 0 0\n -4.8438 -0.4528 0.4494 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.5333 -0.7490 1.5895 N 0 0 0 0 0 0 0 0 0 0 0 0\n -3.1635 -0.7984 2.0771 C ... |
CHEMBL23550::en0_A9:R;A11:S;A14:S | CHEMBL23550 | 0 | 1 | 24,170 | [
"\n RDKit 3D\n\n 34 36 0 0 0 0 0 0 0 0999 V2000\n -3.7142 -0.3345 2.6453 N 0 0 0 0 0 0 0 0 0 0 0 0\n -3.3722 -0.2829 1.4319 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.2069 0.5651 0.7283 N 0 0 0 0 0 0 0 0 0 0 0 0\n -3.9388 0.8955 -0.6101 C ... |
CHEMBL2338675::en4_A9:R;A11:R;A14:R;A18:S;A22:R | CHEMBL2338675 | 4 | 1 | 24,171 | [
"\n RDKit 3D\n\n 38 41 0 0 0 0 0 0 0 0999 V2000\n 5.6701 -1.0458 0.6755 N 0 0 0 0 0 0 0 0 0 0 0 0\n 4.6194 -0.6676 0.2964 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.6232 -0.0288 -0.9235 N 0 0 0 0 0 0 0 0 0 0 0 0\n 3.5604 0.4397 -1.4927 C ... |
CHEMBL2338675::en2_A9:R;A11:S;A14:S;A18:S;A22:R | CHEMBL2338675 | 2 | 1 | 24,172 | [
"\n RDKit 3D\n\n 38 41 0 0 0 0 0 0 0 0999 V2000\n 5.6284 -0.0946 1.6236 N 0 0 0 0 0 0 0 0 0 0 0 0\n 4.6197 -0.3798 0.9193 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.6735 -0.9547 -0.0985 N 0 0 0 0 0 0 0 0 0 0 0 0\n 3.6533 -1.1763 -0.9020 C ... |
CHEMBL2304044::en3_A3:S;A7:R;A9:R;A11:S;A13:S;A15:S;A18:R;A20:S;A22:R;A24:S;A26:S;A28:S;A30:S;A33:S;A35:S;A37:S | CHEMBL2304044 | 3 | 5 | 24,173 | [
"\n RDKit 3D\n\n 84 86 0 0 0 0 0 0 0 0999 V2000\n -5.7108 3.6346 -1.1894 N 0 0 0 0 0 0 0 0 0 0 0 0\n -4.6318 4.4195 -1.4768 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.3690 4.0855 -2.2220 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.4284 3.1025 -1.3712 C ... |
CHEMBL231884::en3_A16:R;A18:S;A21:R;A23:R;A25:R;A27:S;A29:S;A31:R;A33:S;A35:S | CHEMBL231884 | 3 | 6 | 24,178 | [
"\n RDKit 3D\n\n 75 79 0 0 0 0 0 0 0 0999 V2000\n 11.9524 -1.6224 -0.5474 C 0 0 0 0 0 0 0 0 0 0 0 0\n 10.8302 -2.2329 0.1441 O 0 0 0 0 0 0 0 0 0 0 0 0\n 9.7132 -1.4026 -0.2384 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.7002 -0.4083 -1.1659 C ... |
CHEMBL2338675::en1_A9:S;A11:R;A14:S;A18:S;A22:R | CHEMBL2338675 | 1 | 1 | 24,184 | [
"\n RDKit 3D\n\n 38 41 0 0 0 0 0 0 0 0999 V2000\n -6.0281 -1.3482 0.5100 N 0 0 0 0 0 0 0 0 0 0 0 0\n -4.7618 -0.8632 0.7224 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.7331 0.5357 1.2238 N 0 0 0 0 0 0 0 0 0 0 0 0\n -3.5161 1.2825 1.2423 C ... |
CHEMBL2356023::en2_A3:S;A7:R;A9:S;A12:R;A18:R;A22:S;A27:R | CHEMBL2356023 | 2 | 3 | 24,185 | [
"\n RDKit 3D\n\n 75 77 0 0 0 0 0 0 0 0999 V2000\n -8.3006 -1.1918 -0.9016 C 0 0 0 0 0 0 0 0 0 0 0 0\n -6.8504 -0.9691 -0.2477 C 0 0 0 0 0 0 0 0 0 0 0 0\n -6.7768 0.7718 -0.1369 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.5801 -1.3196 -1.1363 C ... |
CHEMBL2356023::en3_A3:R;A7:R;A9:S;A12:R;A18:R;A22:S;A27:R | CHEMBL2356023 | 3 | 3 | 24,188 | [
"\n RDKit 3D\n\n 75 77 0 0 0 0 0 0 0 0999 V2000\n -7.3786 1.0280 -0.6444 C 0 0 0 0 0 0 0 0 0 0 0 0\n -6.7515 0.9613 0.8824 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.5246 2.1260 0.8868 C 0 0 0 0 0 0 0 0 0 0 0 0\n -6.2518 -0.2094 1.5177 C ... |
CHEMBL2364614::en0_A16:S | CHEMBL2364614 | 0 | 1 | 24,191 | [
"\n RDKit 3D\n\n 50 54 0 0 0 0 0 0 0 0999 V2000\n -0.1094 -4.1532 0.0566 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.2784 -3.4864 1.2952 N 0 0 0 0 0 0 0 0 0 0 0 0\n 0.9534 -2.5408 1.6917 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.3846 -1.4456 0.7622 C ... |
CHEMBL224436::en3_A2:R;A3:R;A5:R;A7:S;A9:R;A11:S;A13:R;A16:R;A24:R;A27:R;A31:R;A33:S;A38:R;A40:R;A47:S;A53:R | CHEMBL224436 | 3 | 3 | 24,192 | [
"\n RDKit 3D\n\n127129 0 0 0 0 0 0 0 0999 V2000\n -4.7689 1.5268 -2.6596 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.4699 0.9251 -1.9618 O 0 0 0 0 0 0 0 0 0 0 0 0\n -3.5412 0.5263 -0.7052 C 0 0 1 0 0 0 0 0 0 0 0 0\n -2.4806 -0.7172 -0.6030 C ... |
CHEMBL2356023::en4_A3:S;A7:S;A9:R;A12:R;A18:R;A22:S;A27:R | CHEMBL2356023 | 4 | 3 | 24,195 | [
"\n RDKit 3D\n\n 75 77 0 0 0 0 0 0 0 0999 V2000\n -5.6716 1.1706 3.2164 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.1694 0.6911 1.8780 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.2784 2.0476 1.3351 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.3644 -0.5033 1.7156 C ... |
CHEMBL2359248::en4_A29:R;A39:S | CHEMBL2359248 | 4 | 6 | 24,198 | [
"\n RDKit 3D\n\n 98 99 0 0 0 0 0 0 0 0999 V2000\n 11.5559 0.0613 1.6870 C 0 0 0 0 0 0 0 0 0 0 0 0\n 11.0565 -1.2420 0.9636 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.9010 -0.9253 0.3328 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.2945 0.3276 0.3395 C ... |
CHEMBL231884::en2_A16:S;A18:S;A21:R;A23:R;A25:R;A27:S;A29:S;A31:R;A33:S;A35:S | CHEMBL231884 | 2 | 6 | 24,204 | [
"\n RDKit 3D\n\n 75 79 0 0 0 0 0 0 0 0999 V2000\n 8.2160 3.9488 -2.6396 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.7073 3.0243 -1.4003 O 0 0 0 0 0 0 0 0 0 0 0 0\n 7.8210 2.4859 -0.7597 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.5686 2.3231 -1.1157 C ... |
CHEMBL231884::en4_A16:S;A18:R;A21:S;A23:R;A25:R;A27:S;A29:S;A31:R;A33:S;A35:S | CHEMBL231884 | 4 | 4 | 24,210 | [
"\n RDKit 3D\n\n 75 79 0 0 0 0 0 0 0 0999 V2000\n 10.2556 2.4969 0.6764 C 0 0 0 0 0 0 0 0 0 0 0 0\n 10.3066 0.8968 0.6868 O 0 0 0 0 0 0 0 0 0 0 0 0\n 9.1314 0.4966 0.6647 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.9830 1.0920 0.7326 C ... |
CHEMBL2356023::en0_A3:S;A7:S;A9:S;A12:R;A18:R;A22:S;A27:R | CHEMBL2356023 | 0 | 3 | 24,214 | [
"\n RDKit 3D\n\n 75 77 0 0 0 0 0 0 0 0999 V2000\n 8.2584 -0.9956 -0.2091 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.0621 -0.3827 0.0768 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.3179 1.2644 -0.4164 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.9880 -0.9053 -0.6165 C ... |
CHEMBL2364614::en1_A16:R | CHEMBL2364614 | 1 | 1 | 24,217 | [
"\n RDKit 3D\n\n 50 54 0 0 0 0 0 0 0 0999 V2000\n -0.1859 -3.2405 -1.2534 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.3923 -3.5403 0.2656 N 0 0 0 0 0 0 0 0 0 0 0 0\n 0.8326 -3.0602 1.0743 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.3760 -1.6910 0.8516 C ... |
CHEMBL2359248::en0_A29:S;A39:S | CHEMBL2359248 | 0 | 7 | 24,218 | [
"\n RDKit 3D\n\n 98 99 0 0 0 0 0 0 0 0999 V2000\n -8.9624 -0.7508 1.6331 C 0 0 0 0 0 0 0 0 0 0 0 0\n -10.1572 -0.5821 1.0482 C 0 0 0 0 0 0 0 0 0 0 0 0\n -10.3571 -0.5744 -0.2588 C 0 0 0 0 0 0 0 0 0 0 0 0\n -9.2395 -1.1506 -1.1522 C ... |
CHEMBL2359248::en1_A29:R;A39:R | CHEMBL2359248 | 1 | 6 | 24,225 | [
"\n RDKit 3D\n\n 98 99 0 0 0 0 0 0 0 0999 V2000\n -10.7854 1.9208 2.9219 C 0 0 0 0 0 0 0 0 0 0 0 0\n -11.1392 0.9720 1.8042 C 0 0 0 0 0 0 0 0 0 0 0 0\n -10.4883 0.0965 1.3557 C 0 0 0 0 0 0 0 0 0 0 0 0\n -9.2690 -0.5532 2.0671 C ... |
CHEMBL2304044::en0_A3:S;A7:S;A9:S;A11:S;A13:S;A15:R;A18:S;A20:S;A22:R;A24:S;A26:R;A28:S;A30:S;A33:R;A35:S;A37:S | CHEMBL2304044 | 0 | 2 | 24,231 | [
"\n RDKit 3D\n\n 84 86 0 0 0 0 0 0 0 0999 V2000\n -6.3012 5.3985 3.8730 N 0 0 0 0 0 0 0 0 0 0 0 0\n -5.2592 4.1087 3.9994 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.1495 4.3954 2.9026 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.1573 3.1228 2.8809 C ... |
CHEMBL2364615::en0_A21:S | CHEMBL2364615 | 0 | 7 | 24,233 | [
"\n RDKit 3D\n\n 65 68 0 0 0 0 0 0 0 0999 V2000\n 1.2284 -1.9505 -0.9276 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.5637 -0.8160 -0.6886 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.9208 0.2981 -1.8843 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.0797 0.0720 0.6287 C ... |
CHEMBL224436::en2_A2:S;A3:R;A5:S;A7:S;A9:S;A11:R;A13:S;A16:S;A24:R;A27:R;A31:S;A33:S;A38:S;A40:R;A47:S;A53:R | CHEMBL224436 | 2 | 3 | 24,240 | [
"\n RDKit 3D\n\n127129 0 0 0 0 0 0 0 0999 V2000\n -1.9758 -2.6239 -1.1119 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.3799 -1.7628 -0.2218 O 0 0 0 0 0 0 0 0 0 0 0 0\n -2.7863 -0.4029 -0.9305 C 0 0 2 0 0 0 0 0 0 0 0 0\n -2.3361 0.8420 -0.1384 C ... |
CHEMBL2354444::en2_A21:R;A28:R;A30:S;A32:S;A34:S;A36:R;A42:S | CHEMBL2354444 | 2 | 2 | 24,243 | [
"\n RDKit 3D\n\n 82 87 0 0 0 0 0 0 0 0999 V2000\n 4.9507 3.8991 4.8837 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.5070 2.7621 4.0836 O 0 0 0 0 0 0 0 0 0 0 0 0\n 4.8781 1.6872 4.1779 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.8140 1.1537 5.1661 C ... |
CHEMBL2364615::en1_A21:R | CHEMBL2364615 | 1 | 9 | 24,245 | [
"\n RDKit 3D\n\n 65 68 0 0 0 0 0 0 0 0999 V2000\n -0.9028 -1.5172 0.7803 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.6512 -0.5564 -0.1013 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.8519 -0.8681 -1.5260 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.5527 0.7670 0.2073 C ... |
CHEMBL2364632::en1_A13:R;A15:R;A16:S;A28:R | CHEMBL2364632 | 1 | 1 | 24,254 | [
"\n RDKit 3D\n\n 64 67 0 0 0 0 0 0 0 0999 V2000\n 4.5528 -2.1098 2.8880 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.5202 -1.5793 2.5188 O 0 0 0 0 0 0 0 0 0 0 0 0\n 3.7139 -0.6098 1.3353 N 0 0 0 0 0 0 0 0 0 0 0 0\n 4.7780 0.4073 1.4638 C ... |
CHEMBL2354444::en0_A21:R;A28:S;A30:S;A32:S;A34:S;A36:R;A42:S | CHEMBL2354444 | 0 | 3 | 24,255 | [
"\n RDKit 3D\n\n 82 87 0 0 0 0 0 0 0 0999 V2000\n 6.2311 -4.9711 -3.1957 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.7468 -4.0682 -2.4237 O 0 0 0 0 0 0 0 0 0 0 0 0\n 6.4162 -3.2883 -1.3961 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.7424 -3.7657 -0.9314 C ... |
CHEMBL2356023::en1_A3:R;A7:S;A9:S;A12:R;A18:R;A22:S;A27:R | CHEMBL2356023 | 1 | 2 | 24,258 | [
"\n RDKit 3D\n\n 75 77 0 0 0 0 0 0 0 0999 V2000\n 7.0090 1.5000 -0.5918 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.3725 0.3723 -1.4587 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.2183 0.4429 -2.7481 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.1650 -0.8230 -0.8545 C ... |
CHEMBL2364612::en0_A8:R;A9:S;A12:S;A22:R;A25:S | CHEMBL2364612 | 0 | 14 | 24,260 | [
"\n RDKit 3D\n\n 77 78 0 0 0 0 0 0 0 0999 V2000\n 4.9764 0.5836 -1.6978 O 0 0 0 0 0 0 0 0 0 0 0 0\n 5.4792 0.7736 -0.5356 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.6878 1.6146 0.5600 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.2998 1.1888 0.4501 C ... |
CHEMBL2354444::en1_A21:S;A28:S;A30:S;A32:S;A34:S;A36:R;A42:S | CHEMBL2354444 | 1 | 3 | 24,274 | [
"\n RDKit 3D\n\n 82 87 0 0 0 0 0 0 0 0999 V2000\n -5.6138 4.4845 -3.6417 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.0052 3.2280 -2.7716 O 0 0 0 0 0 0 0 0 0 0 0 0\n -5.2383 3.3781 -1.4621 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.9302 4.2849 -0.7896 C ... |
CHEMBL2364632::en0_A13:S;A15:R;A16:S;A28:R | CHEMBL2364632 | 0 | 2 | 24,277 | [
"\n RDKit 3D\n\n 64 67 0 0 0 0 0 0 0 0999 V2000\n 4.8228 0.8203 2.3496 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.6173 0.7529 1.2466 O 0 0 0 0 0 0 0 0 0 0 0 0\n 4.7767 1.3847 0.1760 N 0 0 0 0 0 0 0 0 0 0 0 0\n 5.3633 2.6002 -0.3529 C ... |
CHEMBL2364612::en2_A8:R;A9:R;A12:S;A22:R;A25:S | CHEMBL2364612 | 2 | 20 | 24,279 | [
"\n RDKit 3D\n\n 77 78 0 0 0 0 0 0 0 0999 V2000\n 1.6037 -2.2031 0.2414 O 0 0 0 0 0 0 0 0 0 0 0 0\n 2.2647 -2.3130 -0.7104 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.1215 -0.9660 -1.6973 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.7440 -0.9296 -2.1608 C ... |
CHEMBL2359248::en2_A29:S;A39:S | CHEMBL2359248 | 2 | 8 | 24,299 | [
"\n RDKit 3D\n\n 98 99 0 0 0 0 0 0 0 0999 V2000\n -12.2016 0.1203 1.4067 C 0 0 0 0 0 0 0 0 0 0 0 0\n -11.5537 0.1482 0.1370 C 0 0 0 0 0 0 0 0 0 0 0 0\n -10.2636 0.0494 -0.2130 C 0 0 0 0 0 0 0 0 0 0 0 0\n -9.3536 -0.7192 0.7439 C ... |
CHEMBL2364638::en2_A1:R;A2:R;A10:S;A21:R | CHEMBL2364638 | 2 | 4 | 24,307 | [
"\n RDKit 3D\n\n 66 71 0 0 0 0 0 0 0 0999 V2000\n -3.0805 0.1666 1.9705 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.1268 -0.1169 1.0519 C 0 0 2 0 0 0 0 0 0 0 0 0\n -4.1910 -1.2664 0.3692 C 0 0 1 0 0 0 0 0 0 0 0 0\n -5.4247 -1.3898 -0.3710 C ... |
CHEMBL2364632::en4_A13:S;A15:R;A16:R;A28:R | CHEMBL2364632 | 4 | 2 | 24,311 | [
"\n RDKit 3D\n\n 64 67 0 0 0 0 0 0 0 0999 V2000\n 5.2085 0.4392 2.5504 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.0389 0.6461 2.1427 O 0 0 0 0 0 0 0 0 0 0 0 0\n 4.0568 1.5715 0.9217 N 0 0 0 0 0 0 0 0 0 0 0 0\n 4.7699 2.8323 1.0229 C ... |
CHEMBL2364632::en3_A13:R;A15:S;A16:S;A28:R | CHEMBL2364632 | 3 | 2 | 24,313 | [
"\n RDKit 3D\n\n 64 67 0 0 0 0 0 0 0 0999 V2000\n -7.7278 -1.5942 0.7741 C 0 0 0 0 0 0 0 0 0 0 0 0\n -6.5612 -0.9460 0.5636 O 0 0 0 0 0 0 0 0 0 0 0 0\n -5.3258 -1.4902 0.4053 N 0 0 0 0 0 0 0 0 0 0 0 0\n -4.8218 -1.4648 -0.9825 C ... |
CHEMBL2354444::en4_A21:R;A28:S;A30:R;A32:S;A34:S;A36:R;A42:S | CHEMBL2354444 | 4 | 3 | 24,315 | [
"\n RDKit 3D\n\n 82 87 0 0 0 0 0 0 0 0999 V2000\n -6.5705 4.5026 2.9410 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.7577 3.4668 2.1783 O 0 0 0 0 0 0 0 0 0 0 0 0\n -6.2933 3.2481 1.0373 C 0 0 0 0 0 0 0 0 0 0 0 0\n -7.5028 3.5614 0.6383 C ... |
CHEMBL2364639::en3_A10:R;A12:R;A16:R;A21:R | CHEMBL2364639 | 3 | 1 | 24,318 | [
"\n RDKit 3D\n\n 68 70 0 0 0 0 0 0 0 0999 V2000\n -7.4051 -2.7581 0.1969 C 0 0 0 0 0 0 0 0 0 0 0 0\n -6.0267 -3.4880 0.4534 O 0 0 0 0 0 0 0 0 0 0 0 0\n -4.9542 -2.4045 0.5795 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.9706 -1.0649 0.5785 C ... |
CHEMBL2364639::en0_A10:S;A12:S;A16:R;A21:R | CHEMBL2364639 | 0 | 1 | 24,319 | [
"\n RDKit 3D\n\n 68 70 0 0 0 0 0 0 0 0999 V2000\n 7.1556 0.7973 0.1848 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.0709 1.3616 0.4229 O 0 0 0 0 0 0 0 0 0 0 0 0\n 4.9120 0.9939 0.0945 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.8429 -0.3423 -0.3606 C ... |
CHEMBL2359248::en3_A29:R;A39:S | CHEMBL2359248 | 3 | 8 | 24,320 | [
"\n RDKit 3D\n\n 98 99 0 0 0 0 0 0 0 0999 V2000\n 8.7251 0.3996 7.6892 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.2700 0.8212 6.4986 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.6527 0.8258 5.3332 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.5940 -0.1129 5.3320 C ... |
CHEMBL236687::en1_A3:R | CHEMBL236687 | 1 | 1 | 24,328 | [
"\n RDKit 3D\n\n 27 27 0 0 0 0 0 0 0 0999 V2000\n -1.7641 2.6398 0.7678 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.7147 1.1384 1.0921 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.8289 0.7185 1.8207 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.5433 0.3549 0.5999 C ... |
CHEMBL236687::en0_A3:S | CHEMBL236687 | 0 | 1 | 24,329 | [
"\n RDKit 3D\n\n 27 27 0 0 0 0 0 0 0 0999 V2000\n 3.1068 -0.8496 0.1297 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.0353 -0.4286 0.0675 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.8745 1.2256 0.4437 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.9519 -0.9733 -0.5079 C ... |
CHEMBL231884::en1_A16:R;A18:R;A21:R;A23:R;A25:R;A27:S;A29:S;A31:R;A33:S;A35:S | CHEMBL231884 | 1 | 7 | 24,330 | [
"\n RDKit 3D\n\n 75 79 0 0 0 0 0 0 0 0999 V2000\n 9.7595 1.9618 2.6482 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.4595 1.6240 2.9409 O 0 0 0 0 0 0 0 0 0 0 0 0\n 7.7156 1.5141 1.8518 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.2592 1.2537 0.5610 C ... |
CHEMBL2354444::en3_A21:S;A28:R;A30:S;A32:S;A34:S;A36:R;A42:S | CHEMBL2354444 | 3 | 3 | 24,337 | [
"\n RDKit 3D\n\n 82 87 0 0 0 0 0 0 0 0999 V2000\n -6.8600 1.4032 4.8367 C 0 0 0 0 0 0 0 0 0 0 0 0\n -6.1713 0.7875 3.7390 O 0 0 0 0 0 0 0 0 0 0 0 0\n -6.8700 0.9309 2.6109 C 0 0 0 0 0 0 0 0 0 0 0 0\n -8.1464 1.2088 2.5521 C ... |
CHEMBL2364632::en2_A13:S;A15:S;A16:S;A28:R | CHEMBL2364632 | 2 | 1 | 24,340 | [
"\n RDKit 3D\n\n 64 67 0 0 0 0 0 0 0 0999 V2000\n 6.6074 -3.0540 -0.0778 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.1189 -1.9726 -0.1010 O 0 0 0 0 0 0 0 0 0 0 0 0\n 4.9232 -1.8311 -0.8450 N 0 0 0 0 0 0 0 0 0 0 0 0\n 5.1366 -1.1661 -2.1070 C ... |
CHEMBL2364612::en4_A8:R;A9:S;A12:R;A22:R;A25:S | CHEMBL2364612 | 4 | 18 | 24,341 | [
"\n RDKit 3D\n\n 77 78 0 0 0 0 0 0 0 0999 V2000\n 6.4210 1.0803 -2.9730 O 0 0 0 0 0 0 0 0 0 0 0 0\n 5.8646 -0.1142 -2.6701 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.6288 -0.2558 -3.4184 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.6649 -1.0020 -2.5663 C ... |
CHEMBL2304044::en2_A3:S;A7:S;A9:R;A11:R;A13:S;A15:S;A18:R;A20:R;A22:S;A24:R;A26:S;A28:S;A30:S;A33:S;A35:S;A37:S | CHEMBL2304044 | 2 | 2 | 24,359 | [
"\n RDKit 3D\n\n 84 86 0 0 0 0 0 0 0 0999 V2000\n -4.0534 5.7066 1.4910 N 0 0 0 0 0 0 0 0 0 0 0 0\n -5.1830 5.2353 0.8409 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.8468 5.0987 -0.6206 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.2741 3.6225 -0.8200 C ... |
CHEMBL2364638::en4_A1:R;A2:S;A10:R;A21:R | CHEMBL2364638 | 4 | 4 | 24,361 | [
"\n RDKit 3D\n\n 66 71 0 0 0 0 0 0 0 0999 V2000\n -5.2810 0.4386 1.0889 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.7130 0.5641 -0.2206 C 0 0 2 0 0 0 0 0 0 0 0 0\n -3.8041 -0.2953 -0.8674 C 0 0 2 0 0 0 0 0 0 0 0 0\n -4.4340 -1.6448 -0.9181 C ... |
CHEMBL2364639::en2_A10:S;A12:R;A16:R;A21:R | CHEMBL2364639 | 2 | 1 | 24,365 | [
"\n RDKit 3D\n\n 68 70 0 0 0 0 0 0 0 0999 V2000\n 7.5881 -1.1306 0.1526 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.5852 -2.0735 0.7345 O 0 0 0 0 0 0 0 0 0 0 0 0\n 5.3876 -1.2640 0.7521 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.2037 -0.0019 0.3648 C ... |
CHEMBL2364639::en1_A10:R;A12:S;A16:R;A21:R | CHEMBL2364639 | 1 | 1 | 24,366 | [
"\n RDKit 3D\n\n 68 70 0 0 0 0 0 0 0 0999 V2000\n -6.6746 1.8365 1.7052 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.5179 2.1533 1.0584 O 0 0 0 0 0 0 0 0 0 0 0 0\n -4.5989 1.4915 0.5110 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.5670 0.0808 0.6334 C ... |
CHEMBL2364638::en3_A1:S;A2:R;A10:S;A21:R | CHEMBL2364638 | 3 | 5 | 24,367 | [
"\n RDKit 3D\n\n 66 71 0 0 0 0 0 0 0 0999 V2000\n -5.4123 0.7590 -1.9647 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.8664 0.6387 -0.4060 C 0 0 1 0 0 0 0 0 0 0 0 0\n -4.2358 -0.4730 0.1472 C 0 0 1 0 0 0 0 0 0 0 0 0\n -5.2451 -1.5673 0.2799 C ... |
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