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 |
|---|---|---|---|---|---|
CHEMBL2107389::en1_A8:S;A14:R;A15:R;A24:R;A25:R;A28:S | CHEMBL2107389 | 1 | 2 | 20,265 | [
"\n RDKit 3D\n\n 68 71 0 0 0 0 0 0 0 0999 V2000\n 7.2831 1.4917 -1.1344 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.0442 1.6799 0.4080 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.8891 0.6898 1.3251 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.8484 -0.2999 0.9173 C ... |
CHEMBL2107409::en3_A4:S;A5:S;A9:R;A27:R | CHEMBL2107409 | 3 | 3 | 20,267 | [
"\n RDKit 3D\n\n 52 55 0 0 0 0 0 0 0 0999 V2000\n 1.9774 -2.2081 -0.4186 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.8605 -1.1424 -0.6208 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.5366 -1.0105 -1.9991 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.8091 0.4932 -0.6071 S ... |
CHEMBL2107409::en1_A4:S;A5:R;A9:R;A27:R | CHEMBL2107409 | 1 | 4 | 20,270 | [
"\n RDKit 3D\n\n 52 55 0 0 0 0 0 0 0 0999 V2000\n -6.1716 0.1483 0.3395 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.7432 0.3904 -0.1221 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.8904 1.7401 -1.1320 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.5743 1.2177 1.2666 S ... |
CHEMBL2107409::en4_A4:R;A5:R;A9:S;A27:R | CHEMBL2107409 | 4 | 3 | 20,274 | [
"\n RDKit 3D\n\n 52 55 0 0 0 0 0 0 0 0999 V2000\n -5.6263 -1.7590 -0.2925 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.3457 -1.0178 -0.1998 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.8331 -0.4977 1.2054 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.8249 -1.6391 -1.1506 S ... |
CHEMBL2107389::en4_A8:R;A14:R;A15:S;A24:R;A25:R;A28:S | CHEMBL2107389 | 4 | 2 | 20,277 | [
"\n RDKit 3D\n\n 68 71 0 0 0 0 0 0 0 0999 V2000\n 7.1991 1.4325 1.6512 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.1508 1.3707 0.7480 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.9004 0.8763 1.1834 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.1184 -0.6821 1.1889 C ... |
CHEMBL2107425::en3_A3:S;A4:R;A6:R;A9:R;A10:S | CHEMBL2107425 | 3 | 1 | 20,279 | [
"\n RDKit 3D\n\n 20 21 0 0 0 0 0 0 0 0999 V2000\n 2.7885 -2.0174 0.2168 O 0 0 0 0 0 0 0 0 0 0 0 0\n 1.9468 -1.4940 0.1599 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.8476 -1.6502 -0.4954 O 0 0 0 0 0 0 0 0 0 0 0 0\n 0.0762 -0.5638 -0.5510 C ... |
CHEMBL2107425::en4_A3:R;A4:S;A6:S;A9:R;A10:S | CHEMBL2107425 | 4 | 1 | 20,280 | [
"\n RDKit 3D\n\n 20 21 0 0 0 0 0 0 0 0999 V2000\n -3.2900 1.2897 0.0410 O 0 0 0 0 0 0 0 0 0 0 0 0\n -2.1878 0.5769 0.4940 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.0603 1.4775 0.8417 O 0 0 0 0 0 0 0 0 0 0 0 0\n 0.1397 0.6090 1.0810 C ... |
CHEMBL2107425::en0_A3:R;A4:S;A6:R;A9:R;A10:S | CHEMBL2107425 | 0 | 1 | 20,281 | [
"\n RDKit 3D\n\n 20 21 0 0 0 0 0 0 0 0999 V2000\n 2.6778 1.7517 0.5973 O 0 0 0 0 0 0 0 0 0 0 0 0\n 1.8663 0.9485 0.2134 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.0310 1.6920 -0.6734 O 0 0 0 0 0 0 0 0 0 0 0 0\n 0.1687 0.7107 -1.1176 C ... |
CHEMBL2107465::en0_A13:R;A18:S | CHEMBL2107465 | 0 | 3 | 20,282 | [
"\n RDKit 3D\n\n 41 42 0 0 0 0 0 0 0 0999 V2000\n 1.8798 -2.4435 0.3071 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.4568 -1.3349 0.2836 O 0 0 0 0 0 0 0 0 0 0 0 0\n 2.3396 -0.0755 0.0499 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.8009 -0.2796 0.0144 C ... |
CHEMBL2107425::en2_A3:R;A4:R;A6:R;A9:R;A10:S | CHEMBL2107425 | 2 | 1 | 20,285 | [
"\n RDKit 3D\n\n 20 21 0 0 0 0 0 0 0 0999 V2000\n 2.5595 -1.2050 -1.4681 O 0 0 0 0 0 0 0 0 0 0 0 0\n 1.7130 -1.1770 -0.6641 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.5738 -1.6059 -0.7611 O 0 0 0 0 0 0 0 0 0 0 0 0\n -0.3038 -1.2126 0.1752 C ... |
CHEMBL2107401::en2_A4:R;A8:R;A12:R;A13:S;A22:S;A24:S;A26:R;A29:S | CHEMBL2107401 | 2 | 2 | 20,286 | [
"\n RDKit 3D\n\n 62 65 0 0 0 0 0 0 0 0999 V2000\n 5.5776 2.0920 -2.2695 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.6375 1.3690 -1.2037 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.5476 2.0137 -1.0913 O 0 0 0 0 0 0 0 0 0 0 0 0\n 5.2447 0.5436 -0.4852 O ... |
CHEMBL2107401::en3_A4:S;A8:R;A12:R;A13:S;A22:S;A24:S;A26:R;A29:S | CHEMBL2107401 | 3 | 2 | 20,288 | [
"\n RDKit 3D\n\n 62 65 0 0 0 0 0 0 0 0999 V2000\n 7.1953 -1.2203 0.2190 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.1979 -0.3807 0.2628 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.1814 0.8471 0.9064 O 0 0 0 0 0 0 0 0 0 0 0 0\n 5.3793 -0.5431 -0.6514 O ... |
CHEMBL2107401::en1_A4:S;A8:S;A12:R;A13:S;A22:S;A24:S;A26:R;A29:S | CHEMBL2107401 | 1 | 3 | 20,290 | [
"\n RDKit 3D\n\n 62 65 0 0 0 0 0 0 0 0999 V2000\n 5.2699 1.8499 -2.5037 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.7486 0.5537 -1.5729 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.4382 -0.3073 -1.9939 O 0 0 0 0 0 0 0 0 0 0 0 0\n 4.7619 1.0921 -0.2987 O ... |
CHEMBL2107401::en4_A4:R;A8:S;A12:S;A13:S;A22:S;A24:S;A26:R;A29:S | CHEMBL2107401 | 4 | 2 | 20,293 | [
"\n RDKit 3D\n\n 62 65 0 0 0 0 0 0 0 0999 V2000\n -6.3453 0.4712 -0.8375 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.0558 1.1248 -0.4353 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.9933 2.2547 0.3362 O 0 0 0 0 0 0 0 0 0 0 0 0\n -3.8898 0.9282 -1.1953 O ... |
CHEMBL2107415::en0_A11:R;A12:R;A15:R;A16:S;A18:S;A26:R;A28:R;A29:R;A32:S | CHEMBL2107415 | 0 | 3 | 20,295 | [
"\n RDKit 3D\n\n 73 76 0 0 0 0 0 0 0 0999 V2000\n 8.6176 -0.0510 2.1216 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.7041 -0.2650 1.0767 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.6384 0.9630 1.2324 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.8042 1.0364 0.0172 C ... |
CHEMBL2107399::en1_A7:S;A13:R;A15:R;A16:S;A18:S;A26:R;A28:R;A29:R;A32:R | CHEMBL2107399 | 1 | 1 | 20,298 | [
"\n RDKit 3D\n\n 67 71 0 0 0 0 0 0 0 0999 V2000\n 3.7006 4.4672 1.2336 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.2234 3.0751 0.6250 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.2127 3.2597 0.0199 O 0 0 0 0 0 0 0 0 0 0 0 0\n 4.1698 2.2030 0.7118 O ... |
CHEMBL2107419::en0_A1:R;A12:S;A13:S;A14:R;A17:R;A19:R;A22:S | CHEMBL2107419 | 0 | 1 | 20,299 | [
"\n RDKit 3D\n\n 53 56 0 0 0 0 0 0 0 0999 V2000\n 2.2938 -0.9096 -2.0428 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.1647 -0.3884 -0.5947 C 0 0 2 0 0 0 0 0 0 0 0 0\n 2.9286 1.1229 -0.7198 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.9508 1.5335 0.1267 C ... |
CHEMBL2107465::en2_A13:R;A18:R | CHEMBL2107465 | 2 | 2 | 20,300 | [
"\n RDKit 3D\n\n 41 42 0 0 0 0 0 0 0 0999 V2000\n 1.5889 1.0763 -2.6354 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.2572 0.2440 -1.3450 O 0 0 0 0 0 0 0 0 0 0 0 0\n 2.2110 -0.1635 -0.5569 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.6339 -0.2953 -0.9109 C ... |
CHEMBL2107419::en1_A1:S;A12:S;A13:S;A14:R;A17:R;A19:R;A22:S | CHEMBL2107419 | 1 | 1 | 20,302 | [
"\n RDKit 3D\n\n 53 56 0 0 0 0 0 0 0 0999 V2000\n 2.6781 1.9720 0.4368 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.1689 0.3862 0.2033 C 0 0 1 0 0 0 0 0 0 0 0 0\n 2.8336 0.2127 -1.0929 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.9881 -0.6287 -1.1914 C ... |
CHEMBL2107431::en0_A2:R;A6:R;A7:R;A15:R;A16:R;A19:S | CHEMBL2107431 | 0 | 1 | 20,303 | [
"\n RDKit 3D\n\n 49 52 0 0 0 0 0 0 0 0999 V2000\n -3.4516 0.3461 -3.3131 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.3746 -0.1392 -2.0463 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.5085 -0.3354 -0.6601 C 0 0 2 0 0 0 0 0 0 0 0 0\n -4.3877 -1.4078 -0.5975 O ... |
CHEMBL2107431::en1_A2:S;A6:R;A7:R;A15:R;A16:R;A19:S | CHEMBL2107431 | 1 | 1 | 20,304 | [
"\n RDKit 3D\n\n 49 52 0 0 0 0 0 0 0 0999 V2000\n -5.3982 -1.6505 -0.9579 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.4809 -0.9941 -0.7242 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.5568 0.3631 -0.5529 C 0 0 1 0 0 0 0 0 0 0 0 0\n -3.8982 1.4058 -1.3694 O ... |
CHEMBL2107419::en3_A1:S;A12:R;A13:S;A14:R;A17:R;A19:R;A22:S | CHEMBL2107419 | 3 | 1 | 20,305 | [
"\n RDKit 3D\n\n 53 56 0 0 0 0 0 0 0 0999 V2000\n -2.4615 -1.4292 -2.0267 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.2456 -0.6467 -0.7299 C 0 0 1 0 0 0 0 0 0 0 0 0\n -2.9853 0.7784 -1.1501 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.0216 1.1944 -0.5618 C ... |
CHEMBL2107465::en1_A13:S;A18:S | CHEMBL2107465 | 1 | 1 | 20,306 | [
"\n RDKit 3D\n\n 41 42 0 0 0 0 0 0 0 0999 V2000\n 2.1736 -1.1977 2.3289 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.6029 -0.8503 1.3121 O 0 0 0 0 0 0 0 0 0 0 0 0\n 2.3448 0.0936 0.3919 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.7959 0.2568 0.5147 C ... |
CHEMBL2107399::en0_A7:R;A13:R;A15:R;A16:S;A18:S;A26:R;A28:R;A29:R;A32:R | CHEMBL2107399 | 0 | 1 | 20,307 | [
"\n RDKit 3D\n\n 67 71 0 0 0 0 0 0 0 0999 V2000\n 3.3278 3.2630 -0.7377 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.9079 1.7867 -1.2479 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.0720 1.6056 -1.2158 O 0 0 0 0 0 0 0 0 0 0 0 0\n 3.0203 1.3193 -1.8686 O ... |
CHEMBL2107431::en3_A2:S;A6:S;A7:R;A15:R;A16:R;A19:S | CHEMBL2107431 | 3 | 1 | 20,308 | [
"\n RDKit 3D\n\n 49 52 0 0 0 0 0 0 0 0999 V2000\n 5.1864 0.2761 1.1975 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.2159 0.2684 0.7737 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.9568 0.8381 0.1922 C 0 0 1 0 0 0 0 0 0 0 0 0\n 2.5379 1.9699 0.8241 O ... |
CHEMBL2107399::en2_A7:R;A13:S;A15:R;A16:S;A18:S;A26:R;A28:R;A29:R;A32:R | CHEMBL2107399 | 2 | 2 | 20,309 | [
"\n RDKit 3D\n\n 67 71 0 0 0 0 0 0 0 0999 V2000\n -2.8651 1.0040 3.5243 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.5499 -0.1773 2.7964 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.6668 0.1602 2.4597 O 0 0 0 0 0 0 0 0 0 0 0 0\n -2.6808 -1.0713 2.4930 O ... |
CHEMBL2107431::en4_A2:R;A6:R;A7:S;A15:R;A16:R;A19:S | CHEMBL2107431 | 4 | 1 | 20,311 | [
"\n RDKit 3D\n\n 49 52 0 0 0 0 0 0 0 0999 V2000\n -5.3464 1.3447 1.4835 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.4408 0.4171 1.1068 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.5024 -0.3069 0.4614 C 0 0 2 0 0 0 0 0 0 0 0 0\n -4.0845 -0.9926 -0.6183 O ... |
CHEMBL2107415::en1_A11:S;A12:R;A15:R;A16:S;A18:S;A26:R;A28:R;A29:R;A32:S | CHEMBL2107415 | 1 | 3 | 20,312 | [
"\n RDKit 3D\n\n 73 76 0 0 0 0 0 0 0 0999 V2000\n 9.4790 0.2424 -0.4871 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.1333 0.0694 0.1360 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.2242 -0.4120 -0.8997 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.8363 -0.4046 -0.4992 C ... |
CHEMBL2107438::en2_A10:R;A11:R;A14:S;A28:R;A31:S | CHEMBL2107438 | 2 | 6 | 20,315 | [
"\n RDKit 3D\n\n 62 63 0 0 0 0 0 0 0 0999 V2000\n 9.7461 -0.2387 2.5103 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.7042 -0.6556 1.7855 O 0 0 0 0 0 0 0 0 0 0 0 0\n 8.9927 -0.5644 0.4643 C 0 0 0 0 0 0 0 0 0 0 0 0\n 10.1932 -0.5304 0.0052 O ... |
CHEMBL2107431::en2_A2:R;A6:S;A7:R;A15:R;A16:R;A19:S | CHEMBL2107431 | 2 | 1 | 20,321 | [
"\n RDKit 3D\n\n 49 52 0 0 0 0 0 0 0 0999 V2000\n 3.6904 -2.4253 -0.6476 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.6258 -1.5516 -0.0325 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.5156 -0.0334 0.6059 C 0 0 2 0 0 0 0 0 0 0 0 0\n 4.7082 0.6956 0.1910 O ... |
CHEMBL2107456::en2_A4:S;A7:R;A11:S;A12:R;A17:R | CHEMBL2107456 | 2 | 5 | 20,322 | [
"\n RDKit 3D\n\n 63 63 0 0 0 0 0 0 0 0999 V2000\n -8.1479 -1.1304 -0.6288 C 0 0 0 0 0 0 0 0 0 0 0 0\n -7.3325 -0.9350 0.7554 C 0 0 0 0 0 0 0 0 0 0 0 0\n -6.0365 0.0841 0.4584 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.2980 0.5352 1.7523 C ... |
CHEMBL2107465::en3_A13:S;A18:R | CHEMBL2107465 | 3 | 2 | 20,327 | [
"\n RDKit 3D\n\n 41 42 0 0 0 0 0 0 0 0999 V2000\n -2.1885 1.9918 1.6691 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.5873 0.8077 0.9093 O 0 0 0 0 0 0 0 0 0 0 0 0\n -2.2616 -0.1300 0.7027 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.4353 -0.3648 1.2503 C ... |
CHEMBL2107456::en1_A4:R;A7:S;A11:S;A12:R;A17:R | CHEMBL2107456 | 1 | 4 | 20,329 | [
"\n RDKit 3D\n\n 63 63 0 0 0 0 0 0 0 0999 V2000\n 6.6632 -0.1616 3.5880 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.5726 0.3519 3.0376 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.4397 0.1677 1.5679 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.2714 0.7403 0.9366 C ... |
CHEMBL2107399::en4_A7:R;A13:R;A15:S;A16:S;A18:S;A26:R;A28:R;A29:R;A32:R | CHEMBL2107399 | 4 | 1 | 20,333 | [
"\n RDKit 3D\n\n 67 71 0 0 0 0 0 0 0 0999 V2000\n 3.7024 2.6564 1.7242 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.9798 2.0511 0.3944 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.0524 1.9048 -0.0926 O 0 0 0 0 0 0 0 0 0 0 0 0\n 2.9481 2.3356 -0.2926 O ... |
CHEMBL2107483::en2_A13:R;A16:S;A17:R;A20:S | CHEMBL2107483 | 2 | 7 | 20,334 | [
"\n RDKit 3D\n\n 51 54 0 0 0 0 0 0 0 0999 V2000\n -3.2602 -3.1176 0.4585 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.6001 -1.9341 0.4040 N 0 0 0 0 0 0 0 0 0 0 0 0\n -2.5799 -0.7388 0.3272 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.3080 -1.0495 0.3827 O ... |
CHEMBL2107438::en4_A10:R;A11:S;A14:R;A28:R;A31:S | CHEMBL2107438 | 4 | 5 | 20,341 | [
"\n RDKit 3D\n\n 62 63 0 0 0 0 0 0 0 0999 V2000\n -6.5262 4.5025 2.2193 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.4337 3.3840 1.9311 O 0 0 0 0 0 0 0 0 0 0 0 0\n -5.7928 2.6493 1.0572 C 0 0 0 0 0 0 0 0 0 0 0 0\n -6.8360 2.5369 0.6266 O ... |
CHEMBL2107438::en0_A10:R;A11:S;A14:S;A28:R;A31:S | CHEMBL2107438 | 0 | 9 | 20,346 | [
"\n RDKit 3D\n\n 62 63 0 0 0 0 0 0 0 0999 V2000\n -10.6300 -0.1565 -2.8240 C 0 0 0 0 0 0 0 0 0 0 0 0\n -9.4819 -0.7508 -1.8636 O 0 0 0 0 0 0 0 0 0 0 0 0\n -8.2368 -0.7005 -2.4173 C 0 0 0 0 0 0 0 0 0 0 0 0\n -7.9087 -0.5634 -3.5897 O ... |
CHEMBL2107438::en1_A10:S;A11:S;A14:S;A28:R;A31:S | CHEMBL2107438 | 1 | 6 | 20,355 | [
"\n RDKit 3D\n\n 62 63 0 0 0 0 0 0 0 0999 V2000\n 10.2611 -1.0405 0.8591 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.9966 -1.0106 0.5953 O 0 0 0 0 0 0 0 0 0 0 0 0\n 8.6372 -1.2097 -0.6277 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.4535 -1.7875 -1.4241 O ... |
CHEMBL2107372::en0_A4:S;A7:R;A9:S;A11:S;A15:R;A27:R;A31:S;A33:S;A47:S;A49:R;A59:R | CHEMBL2107372 | 0 | 3 | 20,361 | [
"\n RDKit 3D\n\n120126 0 0 0 0 0 0 0 0999 V2000\n -2.3727 -4.7959 -1.7257 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.4898 -3.5262 -1.3791 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.6231 -2.4613 -1.5833 O 0 0 0 0 0 0 0 0 0 0 0 0\n -3.6137 -3.0864 -0.9667 O ... |
CHEMBL2107399::en3_A7:S;A13:S;A15:R;A16:S;A18:S;A26:R;A28:R;A29:R;A32:R | CHEMBL2107399 | 3 | 1 | 20,364 | [
"\n RDKit 3D\n\n 67 71 0 0 0 0 0 0 0 0999 V2000\n 5.5922 3.1346 0.0501 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.1341 1.5496 -0.0290 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.7002 0.7504 0.3137 O 0 0 0 0 0 0 0 0 0 0 0 0\n 4.0791 1.7553 -0.7012 O ... |
CHEMBL2107456::en0_A4:S;A7:S;A11:S;A12:R;A17:R | CHEMBL2107456 | 0 | 6 | 20,365 | [
"\n RDKit 3D\n\n 63 63 0 0 0 0 0 0 0 0999 V2000\n -6.2555 -2.5361 -1.1599 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.7118 -2.2837 -1.0609 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.5217 -0.7113 -1.7510 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.0034 -0.2101 -1.7540 C ... |
CHEMBL2107419::en4_A1:R;A12:S;A13:R;A14:R;A17:R;A19:R;A22:S | CHEMBL2107419 | 4 | 1 | 20,371 | [
"\n RDKit 3D\n\n 53 56 0 0 0 0 0 0 0 0999 V2000\n 2.6648 1.3867 -1.7409 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.2345 0.3482 -0.4476 C 0 0 2 0 0 0 0 0 0 0 0 0\n 2.9632 1.1004 0.7464 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.9109 0.3710 1.5020 C ... |
CHEMBL2107456::en4_A4:S;A7:S;A11:R;A12:R;A17:R | CHEMBL2107456 | 4 | 6 | 20,372 | [
"\n RDKit 3D\n\n 63 63 0 0 0 0 0 0 0 0999 V2000\n -7.2429 2.1090 -1.9703 C 0 0 0 0 0 0 0 0 0 0 0 0\n -6.0158 1.7662 -0.8633 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.3412 0.6025 -0.9667 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.3002 0.1975 0.1623 C ... |
CHEMBL2107456::en3_A4:R;A7:R;A11:S;A12:R;A17:R | CHEMBL2107456 | 3 | 6 | 20,378 | [
"\n RDKit 3D\n\n 63 63 0 0 0 0 0 0 0 0999 V2000\n -7.2882 -0.2508 -2.1396 C 0 0 0 0 0 0 0 0 0 0 0 0\n -7.5508 -0.6208 -0.5617 C 0 0 0 0 0 0 0 0 0 0 0 0\n -6.3370 -0.8635 0.2858 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.1334 0.1320 0.3519 C ... |
CHEMBL2107483::en1_A13:S;A16:R;A17:R;A20:S | CHEMBL2107483 | 1 | 5 | 20,384 | [
"\n RDKit 3D\n\n 51 54 0 0 0 0 0 0 0 0999 V2000\n 4.7459 -2.6638 1.4258 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.7720 -1.5436 0.9181 N 0 0 0 0 0 0 0 0 0 0 0 0\n 3.6962 -1.0402 0.1095 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.8937 -1.8872 -0.0930 O ... |
CHEMBL2107415::en4_A11:R;A12:R;A15:S;A16:S;A18:S;A26:R;A28:R;A29:R;A32:S | CHEMBL2107415 | 4 | 4 | 20,389 | [
"\n RDKit 3D\n\n 73 76 0 0 0 0 0 0 0 0999 V2000\n 6.5452 4.0009 -0.5824 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.9717 2.8975 0.5547 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.1485 1.6319 0.2061 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.6107 1.1656 -1.1109 C ... |
CHEMBL2107486::en3_A1:R;A3:S;A30:R;A32:S | CHEMBL2107486 | 3 | 2 | 20,393 | [
"\n RDKit 3D\n\n 64 67 0 0 0 0 0 0 0 0999 V2000\n -1.3558 5.6063 -0.9479 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.0859 5.4200 -0.1337 C 0 0 1 0 0 0 0 0 0 0 0 0\n 0.1860 6.6624 0.8179 O 0 0 0 0 0 0 0 0 0 0 0 0\n 0.5103 4.2525 0.5376 C ... |
CHEMBL2107438::en3_A10:S;A11:R;A14:S;A28:R;A31:S | CHEMBL2107438 | 3 | 9 | 20,395 | [
"\n RDKit 3D\n\n 62 63 0 0 0 0 0 0 0 0999 V2000\n 6.7699 4.0888 -0.6705 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.0218 2.7894 -0.8846 O 0 0 0 0 0 0 0 0 0 0 0 0\n 6.6107 1.7888 -0.7611 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.8376 1.5867 -0.4112 O ... |
CHEMBL2107419::en2_A1:R;A12:R;A13:S;A14:R;A17:R;A19:R;A22:S | CHEMBL2107419 | 2 | 1 | 20,404 | [
"\n RDKit 3D\n\n 53 56 0 0 0 0 0 0 0 0999 V2000\n 2.2015 0.9853 -2.0320 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.1281 0.0831 -0.5653 C 0 0 2 0 0 0 0 0 0 0 0 0\n 3.0003 1.0716 0.3907 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.1498 0.5631 1.0526 C ... |
CHEMBL2107486::en2_A1:S;A3:S;A30:R;A32:S | CHEMBL2107486 | 2 | 2 | 20,405 | [
"\n RDKit 3D\n\n 64 67 0 0 0 0 0 0 0 0999 V2000\n -0.2306 5.9400 -0.4433 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.8096 5.0658 -1.5344 C 0 0 2 0 0 0 0 0 0 0 0 0\n -2.1565 5.5768 -1.6186 O 0 0 0 0 0 0 0 0 0 0 0 0\n -0.4656 3.7240 -1.5634 C ... |
CHEMBL2107478::en0_A2:R;A3:R;A5:R;A7:R;A9:R;A18:R | CHEMBL2107478 | 0 | 3 | 20,407 | [
"\n RDKit 3D\n\n 46 47 0 0 0 0 0 0 0 0999 V2000\n 4.5165 -0.0204 -1.4001 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.1678 -0.3912 0.0743 N 0 0 0 0 0 0 0 0 0 0 0 0\n 2.7542 -0.0227 0.2308 C 0 0 1 0 0 0 0 0 0 0 0 0\n 0.9901 -1.1255 1.8559 C ... |
CHEMBL2107483::en3_A13:S;A16:S;A17:R;A20:S | CHEMBL2107483 | 3 | 9 | 20,410 | [
"\n RDKit 3D\n\n 51 54 0 0 0 0 0 0 0 0999 V2000\n -5.7859 1.4249 -1.7409 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.7808 0.3744 -0.8997 N 0 0 0 0 0 0 0 0 0 0 0 0\n -3.8985 1.2067 0.0131 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.8135 2.3743 0.1873 O ... |
CHEMBL2107486::en0_A1:S;A3:R;A30:R;A32:S | CHEMBL2107486 | 0 | 2 | 20,419 | [
"\n RDKit 3D\n\n 64 67 0 0 0 0 0 0 0 0999 V2000\n 0.1565 6.5169 0.1050 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.8763 4.9735 -0.1364 C 0 0 2 0 0 0 0 0 0 0 0 0\n 2.0041 5.3240 -1.0254 O 0 0 0 0 0 0 0 0 0 0 0 0\n -0.0615 4.2801 -0.8237 C ... |
CHEMBL2107483::en4_A13:R;A16:R;A17:S;A20:S | CHEMBL2107483 | 4 | 6 | 20,421 | [
"\n RDKit 3D\n\n 51 54 0 0 0 0 0 0 0 0999 V2000\n 2.4609 3.2855 0.1323 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.1098 1.7491 0.3234 N 0 0 0 0 0 0 0 0 0 0 0 0\n 2.2537 0.8969 0.4113 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.1262 1.0207 0.4455 O ... |
CHEMBL2107486::en1_A1:R;A3:R;A30:R;A32:S | CHEMBL2107486 | 1 | 4 | 20,427 | [
"\n RDKit 3D\n\n 64 67 0 0 0 0 0 0 0 0999 V2000\n -0.8053 5.2339 -1.0989 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.0727 3.9039 -0.3370 C 0 0 1 0 0 0 0 0 0 0 0 0\n -0.3156 3.9387 0.9902 O 0 0 0 0 0 0 0 0 0 0 0 0\n 0.0220 2.8057 -1.1906 C ... |
CHEMBL2107415::en2_A11:R;A12:S;A15:R;A16:S;A18:S;A26:R;A28:R;A29:R;A32:S | CHEMBL2107415 | 2 | 3 | 20,431 | [
"\n RDKit 3D\n\n 73 76 0 0 0 0 0 0 0 0999 V2000\n 7.0558 -0.8895 -1.6151 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.3478 -0.5393 -0.3314 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.1595 -0.2799 0.9354 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.4245 0.0582 2.1664 C ... |
CHEMBL2107483::en0_A13:R;A16:R;A17:R;A20:S | CHEMBL2107483 | 0 | 5 | 20,434 | [
"\n RDKit 3D\n\n 51 54 0 0 0 0 0 0 0 0999 V2000\n 3.7967 -2.9129 0.7369 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.9068 -1.6964 0.5023 N 0 0 0 0 0 0 0 0 0 0 0 0\n 3.0963 -1.0501 -0.5306 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.4429 -1.8517 -1.1310 O ... |
CHEMBL2107478::en3_A3:R;A5:R;A7:S;A17:S;A18:S;A21:S | CHEMBL2107478 | 3 | 6 | 20,439 | [
"\n RDKit 3D\n\n 46 47 0 0 0 0 0 0 0 0999 V2000\n 4.1768 1.7326 -0.5780 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.5274 0.3999 0.4006 N 0 0 0 0 0 0 0 0 0 0 0 0\n 4.5599 -0.4721 1.8969 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.2936 -1.3885 -1.3667 C ... |
CHEMBL2107583::en2_A5:R;A10:R | CHEMBL2107583 | 2 | 3 | 20,445 | [
"\n RDKit 3D\n\n 26 25 0 0 0 0 0 0 0 0999 V2000\n 4.2746 1.2394 1.5915 O 0 0 0 0 0 0 0 0 0 0 0 0\n 3.6760 0.7657 0.7862 N 0 0 0 0 0 0 0 0 0 0 0 0\n 3.6504 1.4086 -0.3155 O 0 0 0 0 0 0 0 0 0 0 0 0\n 2.8800 -0.1121 1.0986 O ... |
CHEMBL2107583::en0_A5:S;A10:S | CHEMBL2107583 | 0 | 2 | 20,448 | [
"\n RDKit 3D\n\n 26 25 0 0 0 0 0 0 0 0999 V2000\n 1.6389 2.5093 0.6295 O 0 0 0 0 0 0 0 0 0 0 0 0\n 2.7849 1.7759 0.7243 N 0 0 0 0 0 0 0 0 0 0 0 0\n 3.8208 2.2686 1.2515 O 0 0 0 0 0 0 0 0 0 0 0 0\n 2.9809 0.7845 -0.0725 O ... |
CHEMBL2107486::en4_A1:S;A3:R;A30:S;A32:S | CHEMBL2107486 | 4 | 4 | 20,450 | [
"\n RDKit 3D\n\n 64 67 0 0 0 0 0 0 0 0999 V2000\n -0.1209 5.1555 1.0898 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.1044 5.3095 -0.2928 C 0 0 2 0 0 0 0 0 0 0 0 0\n -0.8366 6.6908 -0.4960 O 0 0 0 0 0 0 0 0 0 0 0 0\n -0.5560 4.3445 -1.1706 C ... |
CHEMBL2107564::en3_A6:R;A8:S;A15:R;A16:S | CHEMBL2107564 | 3 | 1 | 20,454 | [
"\n RDKit 3D\n\n 47 49 0 0 0 0 0 0 0 0999 V2000\n -4.2051 0.3362 2.3857 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.2952 1.0437 1.5711 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.7693 0.5095 0.3590 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.6761 -0.4202 0.3419 C ... |
CHEMBL2107583::en1_A5:R;A10:S | CHEMBL2107583 | 1 | 3 | 20,455 | [
"\n RDKit 3D\n\n 26 25 0 0 0 0 0 0 0 0999 V2000\n 4.9604 -0.1704 -0.6769 O 0 0 0 0 0 0 0 0 0 0 0 0\n 4.0144 0.0581 -0.9256 N 0 0 0 0 0 0 0 0 0 0 0 0\n 3.7709 1.1777 -1.6394 O 0 0 0 0 0 0 0 0 0 0 0 0\n 3.0274 -0.4881 -0.3971 O ... |
CHEMBL2107564::en0_A6:S;A8:R;A15:R;A16:S | CHEMBL2107564 | 0 | 1 | 20,458 | [
"\n RDKit 3D\n\n 47 49 0 0 0 0 0 0 0 0999 V2000\n -3.7284 -2.0012 -1.5602 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.8657 -2.2139 -0.1377 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.5553 -0.5974 0.3398 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.4170 0.0903 -0.1046 C ... |
CHEMBL2107564::en1_A6:R;A8:R;A15:R;A16:S | CHEMBL2107564 | 1 | 1 | 20,459 | [
"\n RDKit 3D\n\n 47 49 0 0 0 0 0 0 0 0999 V2000\n -4.5069 1.6191 -1.2862 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.3527 0.4102 -1.6048 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.7603 -0.0983 -0.4099 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.7619 0.4108 0.4243 C ... |
CHEMBL2107372::en3_A4:S;A7:S;A9:R;A11:S;A15:R;A27:S;A31:R;A33:S;A47:S;A49:S;A59:R | CHEMBL2107372 | 3 | 4 | 20,460 | [
"\n RDKit 3D\n\n120126 0 0 0 0 0 0 0 0999 V2000\n -0.0458 -0.0489 -3.7790 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.4251 0.0973 -3.5401 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.1955 0.1724 -4.4285 O 0 0 0 0 0 0 0 0 0 0 0 0\n -1.5421 0.7070 -2.3056 O ... |
CHEMBL2107563::en0_A14:R;A17:S;A18:R;A21:S;A23:R | CHEMBL2107563 | 0 | 3 | 20,464 | [
"\n RDKit 3D\n\n 57 60 0 0 0 0 0 0 0 0999 V2000\n -4.7574 -3.1832 -0.4909 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.7856 -2.6849 -1.2532 O 0 0 0 0 0 0 0 0 0 0 0 0\n -2.8495 -1.6823 -0.6802 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.7022 -1.6138 0.5303 O ... |
CHEMBL2107518::en1_A3:S;A6:R;A7:S;A17:R;A19:R;A22:S | CHEMBL2107518 | 1 | 1 | 20,467 | [
"\n RDKit 3D\n\n 49 52 0 0 0 0 0 0 0 0999 V2000\n 2.7837 1.7444 -2.1474 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.2840 0.2076 -1.4818 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.4670 0.1165 -1.3676 O 0 0 0 0 0 0 0 0 0 0 0 0\n 2.2569 -0.5302 -1.0681 C ... |
CHEMBL2107518::en3_A3:S;A6:S;A7:S;A17:R;A19:R;A22:S | CHEMBL2107518 | 3 | 1 | 20,468 | [
"\n RDKit 3D\n\n 49 52 0 0 0 0 0 0 0 0999 V2000\n 4.2541 2.0865 0.3888 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.1597 0.4034 0.3116 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.9058 -0.1830 0.8518 O 0 0 0 0 0 0 0 0 0 0 0 0\n 3.1468 0.1797 -0.6209 C ... |
CHEMBL2107586::en2_A17:S;A24:R | CHEMBL2107586 | 2 | 4 | 20,469 | [
"\n RDKit 3D\n\n 60 62 0 0 0 0 0 0 0 0999 V2000\n 7.7735 -1.4370 1.1311 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.6348 -1.7821 0.3420 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.4841 -0.7508 0.8638 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.2851 -0.9689 0.0478 C ... |
CHEMBL2107564::en2_A6:S;A8:S;A15:R;A16:S | CHEMBL2107564 | 2 | 1 | 20,473 | [
"\n RDKit 3D\n\n 47 49 0 0 0 0 0 0 0 0999 V2000\n -3.4806 2.2845 1.3927 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.5779 0.5775 1.6564 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.9770 0.0637 0.4657 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.6630 -0.5139 0.4081 C ... |
CHEMBL2107565::en0_A7:R;A16:S;A21:R;A23:S | CHEMBL2107565 | 0 | 1 | 20,474 | [
"\n RDKit 3D\n\n 48 52 0 0 0 0 0 0 0 0999 V2000\n -5.8611 0.6706 0.7771 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.3241 0.3749 -0.4467 O 0 0 0 0 0 0 0 0 0 0 0 0\n -3.9078 0.9103 -0.5922 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.8753 -0.1899 -0.0023 C ... |
CHEMBL2107565::en1_A7:R;A16:R;A21:R;A23:S | CHEMBL2107565 | 1 | 1 | 20,475 | [
"\n RDKit 3D\n\n 48 52 0 0 0 0 0 0 0 0999 V2000\n 5.9882 0.7295 -0.4426 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.9515 -0.2898 -0.1733 O 0 0 0 0 0 0 0 0 0 0 0 0\n 3.7576 0.5937 -0.4252 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.7064 -0.4614 -0.2737 C ... |
CHEMBL2107529::en1_A2:R;A4:R;A6:R;A10:S;A13:R;A15:S;A17:R;A19:S;A21:S | CHEMBL2107529 | 1 | 2 | 20,476 | [
"\n RDKit 3D\n\n 42 43 0 0 0 0 0 0 0 0999 V2000\n 2.8168 2.8439 -1.1618 O 0 0 0 0 0 0 0 0 0 0 0 0\n 3.5347 1.4719 -0.6370 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.5674 0.6357 -0.1261 C 0 0 1 0 0 0 0 0 0 0 0 0\n 1.8185 0.2617 -1.2336 O ... |
CHEMBL2107529::en4_A2:S;A4:R;A6:S;A10:S;A13:R;A15:S;A17:R;A19:S;A21:S | CHEMBL2107529 | 4 | 1 | 20,478 | [
"\n RDKit 3D\n\n 42 43 0 0 0 0 0 0 0 0999 V2000\n -3.8228 -2.2036 1.3323 O 0 0 0 0 0 0 0 0 0 0 0 0\n -4.1073 -1.3141 0.6211 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.9531 -0.8905 -0.4119 C 0 0 2 0 0 0 0 0 0 0 0 0\n -1.7418 -0.4884 0.3207 O ... |
CHEMBL2107415::en3_A11:S;A12:S;A15:R;A16:S;A18:S;A26:R;A28:R;A29:R;A32:S | CHEMBL2107415 | 3 | 3 | 20,479 | [
"\n RDKit 3D\n\n 73 76 0 0 0 0 0 0 0 0999 V2000\n 6.6376 0.1412 -2.7146 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.1329 0.3130 -1.2551 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.1699 1.0597 -0.2921 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.6672 1.5473 1.0180 C ... |
CHEMBL2107498::en1_A3:R;A7:R;A8:R;A11:R;A16:S;A18:S;A20:R;A23:S | CHEMBL2107498 | 1 | 1 | 20,482 | [
"\n RDKit 3D\n\n 63 66 0 0 0 0 0 0 0 0999 V2000\n 6.3810 0.2210 -0.5372 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.2964 -0.0770 0.5358 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.0131 -0.0789 -0.1949 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.8950 -0.3145 0.7437 C ... |
CHEMBL2107586::en0_A17:S;A24:S | CHEMBL2107586 | 0 | 3 | 20,483 | [
"\n RDKit 3D\n\n 60 62 0 0 0 0 0 0 0 0999 V2000\n 9.1893 0.7045 0.3440 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.1280 -0.0007 -0.4147 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.5890 -1.0975 0.1144 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.5345 -1.6934 -0.7452 C ... |
CHEMBL2107586::en1_A17:R;A24:S | CHEMBL2107586 | 1 | 3 | 20,486 | [
"\n RDKit 3D\n\n 60 62 0 0 0 0 0 0 0 0999 V2000\n 7.8981 -2.6601 -0.2305 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.9059 -1.7355 0.9023 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.0576 -0.1266 0.2768 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.9895 0.2546 -0.6436 C ... |
CHEMBL2107563::en1_A14:S;A17:S;A18:R;A21:S;A23:R | CHEMBL2107563 | 1 | 2 | 20,489 | [
"\n RDKit 3D\n\n 57 60 0 0 0 0 0 0 0 0999 V2000\n -5.7731 0.2971 -1.7820 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.4477 -0.2067 -1.0615 O 0 0 0 0 0 0 0 0 0 0 0 0\n -4.3632 -1.0484 -0.2598 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.2603 -1.7424 0.0333 O ... |
CHEMBL2107498::en3_A3:R;A7:S;A8:R;A11:R;A16:S;A18:S;A20:R;A23:S | CHEMBL2107498 | 3 | 1 | 20,491 | [
"\n RDKit 3D\n\n 63 66 0 0 0 0 0 0 0 0999 V2000\n 6.3474 0.3680 0.0603 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.5621 -1.0441 -0.1285 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.2153 -0.4754 -0.7111 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.2180 -0.2043 0.3300 C ... |
CHEMBL2107518::en0_A3:R;A6:R;A7:S;A17:R;A19:R;A22:S | CHEMBL2107518 | 0 | 1 | 20,492 | [
"\n RDKit 3D\n\n 49 52 0 0 0 0 0 0 0 0999 V2000\n -3.8137 -1.3687 -1.5695 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.4857 -1.2454 -0.6566 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.3871 -1.4500 -0.9728 O 0 0 0 0 0 0 0 0 0 0 0 0\n -2.6826 -0.1743 0.5396 C ... |
CHEMBL2107621::en1_A9:R | CHEMBL2107621 | 1 | 2 | 20,493 | [
"\n RDKit 3D\n\n 24 24 0 0 0 0 0 0 0 0999 V2000\n -4.0566 0.1273 -0.0455 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.6380 0.5929 -0.2367 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.5723 0.0125 0.3354 O 0 0 0 0 0 0 0 0 0 0 0 0\n -0.2476 0.4286 0.1437 C ... |
CHEMBL2107563::en4_A14:R;A17:S;A18:S;A21:S;A23:R | CHEMBL2107563 | 4 | 2 | 20,495 | [
"\n RDKit 3D\n\n 57 60 0 0 0 0 0 0 0 0999 V2000\n -5.9918 2.5237 1.6815 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.0015 1.9764 0.7490 O 0 0 0 0 0 0 0 0 0 0 0 0\n -3.6915 2.1004 1.0748 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.2188 2.3324 2.1890 O ... |
CHEMBL2107563::en3_A14:S;A17:R;A18:R;A21:S;A23:R | CHEMBL2107563 | 3 | 2 | 20,497 | [
"\n RDKit 3D\n\n 57 60 0 0 0 0 0 0 0 0999 V2000\n -5.9802 0.2811 -0.8742 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.5741 0.0721 -0.2561 O 0 0 0 0 0 0 0 0 0 0 0 0\n -4.3574 0.6272 1.0020 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.1870 0.9349 1.7211 O ... |
CHEMBL2107586::en3_A17:R;A24:R | CHEMBL2107586 | 3 | 3 | 20,499 | [
"\n RDKit 3D\n\n 60 62 0 0 0 0 0 0 0 0999 V2000\n 8.9747 0.3402 -0.5192 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.3420 -0.8628 0.4765 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.1176 -0.0783 1.1387 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.0730 0.1730 0.1473 C ... |
CHEMBL2107621::en0_A9:S | CHEMBL2107621 | 0 | 1 | 20,502 | [
"\n RDKit 3D\n\n 24 24 0 0 0 0 0 0 0 0999 V2000\n 2.4781 1.1175 -1.5406 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.3001 -0.1779 -0.4238 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.9598 0.1168 -0.0394 O 0 0 0 0 0 0 0 0 0 0 0 0\n 0.6769 -0.7013 0.9819 C ... |
CHEMBL2107564::en4_A6:S;A8:R;A15:S;A16:S | CHEMBL2107564 | 4 | 1 | 20,503 | [
"\n RDKit 3D\n\n 47 49 0 0 0 0 0 0 0 0999 V2000\n -4.0728 1.9528 -1.6583 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.2738 0.4497 -1.9112 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.7455 -0.0543 -0.6857 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.5970 0.3295 0.0394 C ... |
CHEMBL2107372::en4_A4:R;A7:R;A9:R;A11:R;A15:S;A27:R;A31:S;A33:S;A47:R;A49:R;A59:S | CHEMBL2107372 | 4 | 5 | 20,504 | [
"\n RDKit 3D\n\n120126 0 0 0 0 0 0 0 0999 V2000\n 0.2955 0.4187 -4.6251 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.2927 -0.4268 -3.1688 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.2216 -0.2986 -2.3776 O 0 0 0 0 0 0 0 0 0 0 0 0\n -0.8277 -0.6999 -2.9606 O ... |
CHEMBL2107498::en0_A3:S;A7:R;A8:R;A11:R;A16:S;A18:S;A20:R;A23:S | CHEMBL2107498 | 0 | 1 | 20,509 | [
"\n RDKit 3D\n\n 63 66 0 0 0 0 0 0 0 0999 V2000\n -6.7153 -0.4481 -0.3878 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.6444 0.3463 -0.8926 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.2072 -0.0180 -1.0560 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.2332 0.1231 0.1854 C ... |
CHEMBL2107529::en0_A2:S;A4:R;A6:R;A10:S;A13:R;A15:S;A17:R;A19:S;A21:S | CHEMBL2107529 | 0 | 1 | 20,510 | [
"\n RDKit 3D\n\n 42 43 0 0 0 0 0 0 0 0999 V2000\n -2.7598 3.4374 -1.4523 O 0 0 0 0 0 0 0 0 0 0 0 0\n -2.2332 1.9164 -1.4430 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.0275 1.4612 -0.0644 C 0 0 2 0 0 0 0 0 0 0 0 0\n -0.9003 0.4818 -0.2177 O ... |
CHEMBL2107498::en2_A3:S;A7:S;A8:R;A11:R;A16:S;A18:S;A20:R;A23:S | CHEMBL2107498 | 2 | 1 | 20,511 | [
"\n RDKit 3D\n\n 63 66 0 0 0 0 0 0 0 0999 V2000\n 5.9102 -0.1610 -1.3168 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.6704 -0.8843 -1.7450 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.4748 -0.0046 -1.0902 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.3631 -0.2495 0.4186 C ... |
CHEMBL2107529::en2_A2:S;A4:S;A6:R;A10:S;A13:R;A15:S;A17:R;A19:S;A21:S | CHEMBL2107529 | 2 | 1 | 20,512 | [
"\n RDKit 3D\n\n 42 43 0 0 0 0 0 0 0 0999 V2000\n 3.8411 -2.2163 1.0448 O 0 0 0 0 0 0 0 0 0 0 0 0\n 2.7347 -1.9707 0.5660 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.4218 -0.2987 0.9352 C 0 0 2 0 0 0 0 0 0 0 0 0\n 1.1255 -0.0834 0.7697 O ... |
CHEMBL2107498::en4_A3:S;A7:R;A8:S;A11:R;A16:S;A18:S;A20:R;A23:S | CHEMBL2107498 | 4 | 1 | 20,513 | [
"\n RDKit 3D\n\n 63 66 0 0 0 0 0 0 0 0999 V2000\n 5.2979 -2.1263 -0.1809 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.8783 -2.5406 -0.0221 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.0988 -1.1181 -0.5057 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.0395 -0.0037 0.4947 C ... |
CHEMBL2107563::en2_A14:R;A17:R;A18:R;A21:S;A23:R | CHEMBL2107563 | 2 | 3 | 20,514 | [
"\n RDKit 3D\n\n 57 60 0 0 0 0 0 0 0 0999 V2000\n -5.4625 1.7587 -2.1757 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.1613 0.9573 -1.6626 O 0 0 0 0 0 0 0 0 0 0 0 0\n -4.2418 -0.0766 -1.1810 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.2280 -0.6836 -1.1117 O ... |
CHEMBL2107625::en3_A10:S;A16:R | CHEMBL2107625 | 3 | 1 | 20,517 | [
"\n RDKit 3D\n\n 56 59 0 0 0 0 0 0 0 0999 V2000\n -0.8442 -4.4801 -0.3673 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.9514 -4.0667 0.1526 O 0 0 0 0 0 0 0 0 0 0 0 0\n -1.9672 -2.4873 0.1864 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.8973 -1.6842 -0.2963 C ... |
CHEMBL2107529::en3_A2:R;A4:S;A6:R;A10:S;A13:R;A15:S;A17:R;A19:S;A21:S | CHEMBL2107529 | 3 | 2 | 20,518 | [
"\n RDKit 3D\n\n 42 43 0 0 0 0 0 0 0 0999 V2000\n -2.0204 -1.5186 1.9787 O 0 0 0 0 0 0 0 0 0 0 0 0\n -3.0577 -1.3619 1.3033 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.5502 -0.5665 -0.0454 C 0 0 1 0 0 0 0 0 0 0 0 0\n -1.8119 0.6195 0.2532 O ... |
CHEMBL2107595::en2_A7:S;A11:S;A12:S;A14:S;A22:R;A24:R;A28:S | CHEMBL2107595 | 2 | 1 | 20,520 | [
"\n RDKit 3D\n\n 57 60 0 0 0 0 0 0 0 0999 V2000\n 3.4877 0.2316 3.9105 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.7006 0.0352 2.7981 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.1772 -0.7149 2.3285 O 0 0 0 0 0 0 0 0 0 0 0 0\n 2.6319 1.4644 2.3145 O ... |
CHEMBL2107518::en2_A3:R;A6:S;A7:S;A17:R;A19:R;A22:S | CHEMBL2107518 | 2 | 1 | 20,521 | [
"\n RDKit 3D\n\n 49 52 0 0 0 0 0 0 0 0999 V2000\n 4.9729 0.4283 1.2579 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.7336 -0.4925 1.2687 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.3216 -0.8810 2.1952 O 0 0 0 0 0 0 0 0 0 0 0 0\n 3.2330 -0.2654 -0.1322 C ... |
CHEMBL2107518::en4_A3:R;A6:R;A7:R;A17:R;A19:R;A22:S | CHEMBL2107518 | 4 | 1 | 20,522 | [
"\n RDKit 3D\n\n 49 52 0 0 0 0 0 0 0 0999 V2000\n -4.5707 1.6327 0.9235 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.1603 0.5612 -0.1552 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.4804 1.0585 -1.2715 O 0 0 0 0 0 0 0 0 0 0 0 0\n -3.2324 -0.5222 0.1107 C ... |
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