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 |
|---|---|---|---|---|---|
CHEMBL1652611::en0_A2:R;A6:S;A10:R;A11:S;A13:R;A16:R;A18:R;A20:S;A22:S | CHEMBL1652611 | 0 | 4 | 8,489 | [
"\n RDKit 3D\n\n 57 58 0 0 0 0 0 0 0 0999 V2000\n -2.5490 3.4319 -1.1283 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.2549 2.2344 -1.8577 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.2412 1.0173 -1.3091 C 0 0 2 0 0 0 0 0 0 0 0 0\n -3.9693 0.8476 -0.0255 C ... |
CHEMBL1651649::en1_A1:R;A3:R;A5:S;A8:S;A10:S;A13:R;A14:S;A17:R;A19:S;A28:R;A33:S | CHEMBL1651649 | 1 | 1 | 8,493 | [
"\n RDKit 3D\n\n 79 84 0 0 0 0 0 0 0 0999 V2000\n 6.4853 2.8557 -0.0801 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.5695 1.2046 -0.4249 C 0 0 1 0 0 0 0 0 0 0 0 0\n 5.2674 0.9544 -0.3325 O 0 0 0 0 0 0 0 0 0 0 0 0\n 5.2591 -0.4791 -0.5325 C ... |
CHEMBL1652611::en1_A2:S;A6:S;A10:R;A11:S;A13:R;A16:R;A18:R;A20:S;A22:S | CHEMBL1652611 | 1 | 3 | 8,494 | [
"\n RDKit 3D\n\n 57 58 0 0 0 0 0 0 0 0999 V2000\n -4.0111 1.2704 -1.5520 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.6751 2.2129 -0.4660 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.3376 2.0135 0.9775 C 0 0 1 0 0 0 0 0 0 0 0 0\n -4.5057 1.4311 1.6920 C ... |
CHEMBL1652611::en2_A2:R;A6:R;A10:R;A11:S;A13:R;A16:R;A18:R;A20:S;A22:S | CHEMBL1652611 | 2 | 2 | 8,497 | [
"\n RDKit 3D\n\n 57 58 0 0 0 0 0 0 0 0999 V2000\n 5.7430 1.9840 1.0516 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.4908 1.3851 0.5498 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.1895 0.1198 0.7936 C 0 0 2 0 0 0 0 0 0 0 0 0\n 5.0375 -0.8229 -0.1938 C ... |
CHEMBL1651908::en3_A2:R;A4:R;A6:S;A9:S;A12:R;A15:R;A17:R;A26:S;A28:R;A31:R;A35:S;A37:S | CHEMBL1651908 | 3 | 1 | 8,499 | [
"\n RDKit 3D\n\n 85 90 0 0 0 0 0 0 0 0999 V2000\n 8.4761 2.5579 -1.1920 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.3603 1.0263 -0.6996 O 0 0 0 0 0 0 0 0 0 0 0 0\n 7.1262 0.7226 -1.0262 C 0 0 2 0 0 0 0 0 0 0 0 0\n 6.0516 1.2363 -0.1925 C ... |
CHEMBL1630575::en3_A2:S;A5:S;A18:R;A20:R;A22:S;A30:S;A31:S;A38:S;A39:S;A47:S;A48:S;A50:S;A62:S;A64:R;A70:R;A71:R | CHEMBL1630575 | 3 | 6 | 8,500 | [
"\n RDKit 3D\n\n165168 0 0 0 0 0 0 0 0999 V2000\n 16.5760 -1.2107 0.4876 C 0 0 0 0 0 0 0 0 0 0 0 0\n 15.6131 -1.8774 1.5924 C 0 0 0 0 0 0 0 0 0 0 0 0\n 14.4380 -0.7176 1.7123 C 0 0 2 0 0 0 0 0 0 0 0 0\n 13.7221 -1.1158 2.9595 C ... |
CHEMBL1630575::en0_A2:R;A5:S;A18:S;A20:R;A22:S;A30:R;A31:R;A38:S;A39:R;A47:S;A48:R;A50:S;A62:R;A64:S;A70:S;A71:R | CHEMBL1630575 | 0 | 6 | 8,506 | [
"\n RDKit 3D\n\n165168 0 0 0 0 0 0 0 0999 V2000\n 10.5134 2.5427 3.2382 C 0 0 0 0 0 0 0 0 0 0 0 0\n 11.1342 1.8404 2.0050 C 0 0 0 0 0 0 0 0 0 0 0 0\n 10.5597 2.7697 0.7859 C 0 0 1 0 0 0 0 0 0 0 0 0\n 10.9216 4.2365 0.8419 C ... |
CHEMBL1661::en4_A2:S;A4:S;A6:R;A8:R;A11:R;A13:S;A15:S;A17:R;A19:R | CHEMBL1661 | 4 | 2 | 8,512 | [
"\n RDKit 3D\n\n 47 47 0 0 0 0 0 0 0 0999 V2000\n 2.9265 -3.7606 1.3100 O 0 0 0 0 0 0 0 0 0 0 0 0\n 2.9144 -2.5595 1.3411 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.4958 -1.9379 1.0152 C 0 0 2 0 0 0 0 0 0 0 0 0\n 1.2001 -2.5058 -0.2277 O ... |
CHEMBL1651649::en0_A1:R;A3:S;A5:S;A8:S;A10:R;A13:R;A14:R;A17:S;A19:R;A28:S;A33:S | CHEMBL1651649 | 0 | 1 | 8,514 | [
"\n RDKit 3D\n\n 79 84 0 0 0 0 0 0 0 0999 V2000\n 7.0680 1.7090 -1.5389 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.0330 1.0995 -0.4813 C 0 0 1 0 0 0 0 0 0 0 0 0\n 5.0582 0.5837 -1.1823 O 0 0 0 0 0 0 0 0 0 0 0 0\n 5.0544 -0.8310 -0.9626 C ... |
CHEMBL1649931::en0_A4:R;A8:S;A11:R;A13:R | CHEMBL1649931 | 0 | 5 | 8,515 | [
"\n RDKit 3D\n\n 77 81 0 0 0 0 0 0 0 0999 V2000\n -5.0909 -2.8204 -2.5931 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.6089 -1.6951 -1.8689 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.9428 -0.6262 -2.4585 O 0 0 0 0 0 0 0 0 0 0 0 0\n -4.9063 -1.3692 -0.5974 N ... |
CHEMBL166444::en3_A1:R;A5:S;A6:S;A19:S | CHEMBL166444 | 3 | 1 | 8,520 | [
"\n RDKit 3D\n\n 45 48 0 0 0 0 0 0 0 0999 V2000\n -4.6018 -0.5345 1.0595 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.3221 -0.8899 0.2206 C 0 0 1 0 0 0 0 0 0 0 0 0\n -2.9386 -2.0442 0.1448 O 0 0 0 0 0 0 0 0 0 0 0 0\n -3.5283 -0.1638 -1.2237 C ... |
CHEMBL166444::en2_A1:S;A5:S;A6:S;A19:S | CHEMBL166444 | 2 | 1 | 8,521 | [
"\n RDKit 3D\n\n 45 48 0 0 0 0 0 0 0 0999 V2000\n -3.6185 0.4179 1.9201 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.4610 0.3075 0.4995 C 0 0 2 0 0 0 0 0 0 0 0 0\n -4.4774 1.4238 0.1460 O 0 0 0 0 0 0 0 0 0 0 0 0\n -3.5629 -0.9059 -0.1618 C ... |
CHEMBL1651908::en1_A2:S;A4:R;A6:R;A9:S;A12:R;A15:S;A17:S;A26:S;A28:S;A31:S;A35:R;A37:R | CHEMBL1651908 | 1 | 1 | 8,522 | [
"\n RDKit 3D\n\n 85 90 0 0 0 0 0 0 0 0999 V2000\n 8.1457 2.6138 -0.1391 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.2361 1.0583 -0.3987 O 0 0 0 0 0 0 0 0 0 0 0 0\n 7.0268 0.6109 -0.2415 C 0 0 1 0 0 0 0 0 0 0 0 0\n 6.0845 0.9283 -1.3230 C ... |
CHEMBL1651908::en2_A2:R;A4:R;A6:S;A9:R;A12:S;A15:R;A17:R;A26:S;A28:S;A31:R;A35:R;A37:S | CHEMBL1651908 | 2 | 1 | 8,523 | [
"\n RDKit 3D\n\n 85 90 0 0 0 0 0 0 0 0999 V2000\n -9.2708 -1.2098 -0.4338 C 0 0 0 0 0 0 0 0 0 0 0 0\n -7.8251 -1.5003 0.0164 O 0 0 0 0 0 0 0 0 0 0 0 0\n -6.9908 -0.2351 -0.4582 C 0 0 2 0 0 0 0 0 0 0 0 0\n -5.4600 -0.5765 -0.0883 C ... |
CHEMBL1651908::en0_A2:S;A4:S;A6:S;A9:R;A12:S;A15:R;A17:S;A26:R;A28:S;A31:R;A35:S;A37:S | CHEMBL1651908 | 0 | 1 | 8,524 | [
"\n RDKit 3D\n\n 85 90 0 0 0 0 0 0 0 0999 V2000\n -6.1102 -1.4494 -2.5933 C 0 0 0 0 0 0 0 0 0 0 0 0\n -6.3377 -0.4636 -1.7951 O 0 0 0 0 0 0 0 0 0 0 0 0\n -7.0413 -0.4249 -0.6140 C 0 0 1 0 0 0 0 0 0 0 0 0\n -6.2772 -1.3197 0.4553 C ... |
CHEMBL166444::en4_A1:S;A5:R;A6:R;A19:S | CHEMBL166444 | 4 | 1 | 8,525 | [
"\n RDKit 3D\n\n 45 48 0 0 0 0 0 0 0 0999 V2000\n -4.1290 -1.7420 -0.0748 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.3753 -0.6351 0.4731 C 0 0 2 0 0 0 0 0 0 0 0 0\n -3.8891 -0.0106 1.7056 O 0 0 0 0 0 0 0 0 0 0 0 0\n -3.5340 0.7058 -0.5124 C ... |
CHEMBL166444::en0_A1:S;A5:R;A6:S;A19:S | CHEMBL166444 | 0 | 1 | 8,526 | [
"\n RDKit 3D\n\n 45 48 0 0 0 0 0 0 0 0999 V2000\n -4.1745 -1.4153 -0.9473 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.4355 -0.3231 -0.3415 C 0 0 2 0 0 0 0 0 0 0 0 0\n -4.3797 0.7168 0.2571 O 0 0 0 0 0 0 0 0 0 0 0 0\n -2.7345 0.6873 -1.5099 C ... |
CHEMBL166444::en1_A1:R;A5:R;A6:S;A19:S | CHEMBL166444 | 1 | 1 | 8,527 | [
"\n RDKit 3D\n\n 45 48 0 0 0 0 0 0 0 0999 V2000\n -4.5406 0.3457 -0.3015 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.3500 -0.8340 0.2000 C 0 0 1 0 0 0 0 0 0 0 0 0\n -3.8532 -1.6146 1.0274 O 0 0 0 0 0 0 0 0 0 0 0 0\n -2.6370 -1.3373 -1.0639 C ... |
CHEMBL1651908::en4_A2:R;A4:S;A6:R;A9:S;A12:S;A15:S;A17:S;A26:R;A28:R;A31:S;A35:R;A37:S | CHEMBL1651908 | 4 | 1 | 8,528 | [
"\n RDKit 3D\n\n 85 90 0 0 0 0 0 0 0 0999 V2000\n 7.9429 0.3975 2.2797 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.5559 -0.4925 1.2596 O 0 0 0 0 0 0 0 0 0 0 0 0\n 7.4168 0.5160 0.0939 C 0 0 2 0 0 0 0 0 0 0 0 0\n 6.2764 1.3924 0.1692 C ... |
CHEMBL1661::en0_A2:S;A4:S;A6:S;A8:R;A11:R;A13:S;A15:S;A17:R;A19:R | CHEMBL1661 | 0 | 2 | 8,529 | [
"\n RDKit 3D\n\n 47 47 0 0 0 0 0 0 0 0999 V2000\n -2.8192 2.1509 1.9329 O 0 0 0 0 0 0 0 0 0 0 0 0\n -1.5867 2.5751 1.4669 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.2311 2.2007 0.0731 C 0 0 2 0 0 0 0 0 0 0 0 0\n -1.8602 2.7943 -0.9538 O ... |
CHEMBL1672::en0_A11:S;A25:S | CHEMBL1672 | 0 | 3 | 8,531 | [
"\n RDKit 3D\n\n 45 47 0 0 0 0 0 0 0 0999 V2000\n -5.2674 0.7896 -3.9806 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.1311 0.2915 -2.9912 O 0 0 0 0 0 0 0 0 0 0 0 0\n -4.5540 -0.0576 -1.7916 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.3282 -0.4325 -0.8880 C ... |
CHEMBL1652611::en4_A2:R;A6:S;A10:S;A11:S;A13:R;A16:R;A18:R;A20:S;A22:S | CHEMBL1652611 | 4 | 3 | 8,534 | [
"\n RDKit 3D\n\n 57 58 0 0 0 0 0 0 0 0999 V2000\n 4.9134 1.0193 -2.0920 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.4575 -0.2836 -1.0416 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.4023 -0.6628 -0.1677 C 0 0 2 0 0 0 0 0 0 0 0 0\n 3.5022 -1.5886 -0.9627 C ... |
CHEMBL1672::en2_A11:S;A25:R | CHEMBL1672 | 2 | 2 | 8,537 | [
"\n RDKit 3D\n\n 45 47 0 0 0 0 0 0 0 0999 V2000\n 5.2255 -1.9992 -2.4560 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.8372 -0.9393 -1.9873 O 0 0 0 0 0 0 0 0 0 0 0 0\n 5.4903 -0.3170 -0.7014 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.1405 0.1020 -0.6372 C ... |
CHEMBL1651649::en3_A1:S;A3:R;A5:R;A8:S;A10:S;A13:S;A14:S;A17:R;A19:R;A28:S;A33:S | CHEMBL1651649 | 3 | 1 | 8,539 | [
"\n RDKit 3D\n\n 79 84 0 0 0 0 0 0 0 0999 V2000\n 6.7620 -1.5205 1.8435 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.8775 -0.8711 1.1304 C 0 0 2 0 0 0 0 0 0 0 0 0\n 5.6588 -1.3515 -0.0875 O 0 0 0 0 0 0 0 0 0 0 0 0\n 5.5463 -0.6157 -1.2390 C ... |
CHEMBL1672::en3_A11:R;A25:R | CHEMBL1672 | 3 | 4 | 8,540 | [
"\n RDKit 3D\n\n 45 47 0 0 0 0 0 0 0 0999 V2000\n 3.7291 3.1911 -3.4045 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.9999 2.1140 -2.5687 O 0 0 0 0 0 0 0 0 0 0 0 0\n 3.7582 1.5589 -1.6532 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.9306 0.6428 -0.8586 C ... |
CHEMBL1672635::en0_A4:S;A18:S | CHEMBL1672635 | 0 | 2 | 8,544 | [
"\n RDKit 3D\n\n 44 46 0 0 0 0 0 0 0 0999 V2000\n -1.8137 -2.6827 0.7992 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.9232 -2.0943 0.4513 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.7080 -0.6870 -0.3260 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.3541 -0.3084 -0.5982 N ... |
CHEMBL1672::en1_A11:R;A25:S | CHEMBL1672 | 1 | 2 | 8,546 | [
"\n RDKit 3D\n\n 45 47 0 0 0 0 0 0 0 0999 V2000\n -7.3558 -0.0345 -2.1798 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.8880 -0.0345 -1.9077 O 0 0 0 0 0 0 0 0 0 0 0 0\n -5.4299 -0.0799 -0.5998 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.8615 0.0234 -0.4750 C ... |
CHEMBL1672::en4_A11:S;A25:S | CHEMBL1672 | 4 | 3 | 8,548 | [
"\n RDKit 3D\n\n 45 47 0 0 0 0 0 0 0 0999 V2000\n 5.7851 -0.9775 1.3105 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.4457 -1.4451 0.0973 O 0 0 0 0 0 0 0 0 0 0 0 0\n 4.1871 -1.7557 0.0169 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.1172 -0.8229 0.0704 C ... |
CHEMBL1672635::en2_A4:S;A18:R | CHEMBL1672635 | 2 | 3 | 8,551 | [
"\n RDKit 3D\n\n 44 46 0 0 0 0 0 0 0 0999 V2000\n -3.6792 -0.2848 -2.2146 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.3694 0.3099 -0.8566 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.3397 0.1792 0.0367 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.3991 -0.8541 -0.3369 N ... |
CHEMBL1673408::en0_A11:R | CHEMBL1673408 | 0 | 2 | 8,554 | [
"\n RDKit 3D\n\n 39 41 0 0 0 0 0 0 0 0999 V2000\n -6.9062 0.4275 -0.2001 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.4690 0.3940 0.3861 N 0 0 0 0 0 0 0 0 0 0 0 0\n -4.7882 -0.5869 0.8580 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.3327 -0.2425 1.4151 C ... |
CHEMBL1672635::en1_A4:R;A18:S | CHEMBL1672635 | 1 | 3 | 8,556 | [
"\n RDKit 3D\n\n 44 46 0 0 0 0 0 0 0 0999 V2000\n -2.8087 1.6782 -2.8657 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.6731 1.3093 -1.2720 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.8326 0.5580 -0.6985 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.9092 -0.1586 -1.5415 N ... |
CHEMBL1673408::en1_A11:S | CHEMBL1673408 | 1 | 2 | 8,559 | [
"\n RDKit 3D\n\n 39 41 0 0 0 0 0 0 0 0999 V2000\n -6.8134 -0.8322 -0.6370 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.4511 -0.4657 -0.1620 N 0 0 0 0 0 0 0 0 0 0 0 0\n -4.5853 0.1776 -1.2920 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.2615 0.8238 -0.7132 C ... |
CHEMBL1672635::en3_A4:R;A18:R | CHEMBL1672635 | 3 | 3 | 8,561 | [
"\n RDKit 3D\n\n 44 46 0 0 0 0 0 0 0 0999 V2000\n -3.9638 1.0274 2.6350 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.7989 -0.0757 1.5438 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.4648 -0.1986 1.0323 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.2759 0.1529 1.7629 N ... |
CHEMBL1630577::en3_A2:S;A4:R;A6:R;A9:S;A12:R;A14:R;A19:R;A21:R;A23:R;A26:R;A28:R;A30:R;A33:R;A35:S;A38:S;A41:S;A49:S;A50:R;A55:S;A59:R | CHEMBL1630577 | 3 | 4 | 8,564 | [
"\n RDKit 3D\n\n134140 0 0 0 0 0 0 0 0999 V2000\n -6.0004 -3.2397 6.1647 C 0 0 0 0 0 0 0 0 0 0 0 0\n -6.1401 -3.0383 4.8149 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.8074 -2.7275 4.0025 C 0 0 2 0 0 0 0 0 0 0 0 0\n -3.8867 -1.5830 4.4641 C ... |
CHEMBL1652465::en1_A7:R;A37:R | CHEMBL1652465 | 1 | 10 | 8,568 | [
"\n RDKit 3D\n\n103107 0 0 0 0 0 0 0 0999 V2000\n -1.8220 -6.4960 1.3844 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.1550 -7.1679 0.1010 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.3212 -8.1798 -0.3205 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.8508 -5.8759 -0.9431 C ... |
CHEMBL1661::en1_A2:R;A4:S;A6:S;A8:R;A11:R;A13:S;A15:S;A17:R;A19:R | CHEMBL1661 | 1 | 2 | 8,578 | [
"\n RDKit 3D\n\n 47 47 0 0 0 0 0 0 0 0999 V2000\n 0.0831 2.5053 -1.9020 O 0 0 0 0 0 0 0 0 0 0 0 0\n 1.3752 1.6695 -2.1255 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.4212 0.4199 -1.6793 C 0 0 1 0 0 0 0 0 0 0 0 0\n 2.6038 -0.3395 -2.1984 O ... |
CHEMBL1664::en4_A6:S;A12:S;A24:S | CHEMBL1664 | 4 | 6 | 8,580 | [
"\n RDKit 3D\n\n 75 77 0 0 0 0 0 0 0 0999 V2000\n 5.3129 2.0197 1.8646 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.9349 1.7306 1.5515 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.2534 3.2797 1.7555 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.9638 1.4924 0.0702 C ... |
CHEMBL1661::en2_A2:S;A4:R;A6:S;A8:R;A11:R;A13:S;A15:S;A17:R;A19:R | CHEMBL1661 | 2 | 2 | 8,586 | [
"\n RDKit 3D\n\n 47 47 0 0 0 0 0 0 0 0999 V2000\n -4.7954 -1.3277 -2.2671 O 0 0 0 0 0 0 0 0 0 0 0 0\n -3.7027 -1.7225 -1.2058 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.4633 -0.6124 -1.5199 C 0 0 2 0 0 0 0 0 0 0 0 0\n -1.9133 -0.9500 -2.8219 O ... |
CHEMBL1664::en1_A6:R;A12:S;A24:R | CHEMBL1664 | 1 | 8 | 8,588 | [
"\n RDKit 3D\n\n 75 77 0 0 0 0 0 0 0 0999 V2000\n -2.2020 2.7467 -2.8134 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.0813 1.1570 -2.0849 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.3638 0.6339 -2.3360 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.6938 1.4657 -0.5916 C ... |
CHEMBL1679::en0_A10:S;A20:R | CHEMBL1679 | 0 | 3 | 8,596 | [
"\n RDKit 3D\n\n 57 59 0 0 0 0 0 0 0 0999 V2000\n 9.7734 0.0485 0.2111 N 0 0 0 0 0 0 0 0 0 0 0 0\n 8.5318 0.1079 0.4595 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.1543 1.5336 0.4611 N 0 0 0 0 0 0 0 0 0 0 0 0\n 6.8935 1.8153 0.5536 C ... |
CHEMBL1661::en3_A2:R;A4:R;A6:S;A8:R;A11:R;A13:S;A15:S;A17:R;A19:R | CHEMBL1661 | 3 | 3 | 8,599 | [
"\n RDKit 3D\n\n 47 47 0 0 0 0 0 0 0 0999 V2000\n -0.7001 3.4969 -0.8983 O 0 0 0 0 0 0 0 0 0 0 0 0\n -1.5094 2.9894 0.2566 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.3359 1.9682 -0.0834 C 0 0 1 0 0 0 0 0 0 0 0 0\n -2.8726 2.0921 -1.3419 O ... |
CHEMBL1630577::en0_A2:S;A4:S;A6:S;A9:S;A12:R;A14:S;A19:R;A21:S;A23:S;A26:S;A28:R;A30:R;A33:R;A35:S;A38:R;A41:S;A49:R;A50:R;A55:R;A59:S | CHEMBL1630577 | 0 | 3 | 8,602 | [
"\n RDKit 3D\n\n134140 0 0 0 0 0 0 0 0999 V2000\n -9.1089 4.7488 2.4293 C 0 0 0 0 0 0 0 0 0 0 0 0\n -7.6129 4.6579 3.1079 C 0 0 0 0 0 0 0 0 0 0 0 0\n -6.6864 3.6728 2.7890 C 0 0 2 0 0 0 0 0 0 0 0 0\n -5.3794 3.6016 3.7055 C ... |
CHEMBL1668::en0_A4:R;A5:R;A7:R;A23:R;A25:S;A43:R | CHEMBL1668 | 0 | 5 | 8,605 | [
"\n RDKit 3D\n\n 88 93 0 0 0 0 0 0 0 0999 V2000\n 0.3845 -3.3985 1.8587 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.6832 -3.1504 0.6301 O 0 0 0 0 0 0 0 0 0 0 0 0\n 0.6224 -1.6124 0.4261 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.5226 -0.8709 1.3170 O ... |
CHEMBL1668::en2_A4:R;A5:S;A7:R;A23:R;A25:S;A43:R | CHEMBL1668 | 2 | 4 | 8,610 | [
"\n RDKit 3D\n\n 88 93 0 0 0 0 0 0 0 0999 V2000\n -2.5494 2.3815 1.5430 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.2960 1.4384 1.9633 O 0 0 0 0 0 0 0 0 0 0 0 0\n -0.7102 0.9425 0.9824 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.9851 0.9402 -0.1698 O ... |
CHEMBL1672973::en0_A10:S;A14:R | CHEMBL1672973 | 0 | 9 | 8,614 | [
"\n RDKit 3D\n\n 69 71 0 0 0 0 0 0 0 0999 V2000\n -6.4777 2.0925 0.6561 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.5186 1.1454 -0.1957 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.9571 0.1436 0.2002 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.0552 -0.6573 -0.6246 C ... |
CHEMBL1668::en4_A4:R;A5:R;A7:S;A23:R;A25:S;A43:R | CHEMBL1668 | 4 | 5 | 8,623 | [
"\n RDKit 3D\n\n 88 93 0 0 0 0 0 0 0 0999 V2000\n 1.0701 -2.2264 0.4757 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.5393 -1.1467 0.6121 O 0 0 0 0 0 0 0 0 0 0 0 0\n 0.0151 -0.5555 1.7545 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.0345 -1.2998 2.7239 O ... |
CHEMBL1674::en4_A4:S;A6:S;A8:R;A11:S;A15:R | CHEMBL1674 | 4 | 5 | 8,628 | [
"\n RDKit 3D\n\n 46 47 0 0 0 0 0 0 0 0999 V2000\n -5.7973 1.1917 -1.3507 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.8600 -0.1397 -0.7734 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.7331 0.2451 -0.0198 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.8699 -0.8292 0.4277 N ... |
CHEMBL1672973::en3_A10:R;A14:S | CHEMBL1672973 | 3 | 10 | 8,633 | [
"\n RDKit 3D\n\n 69 71 0 0 0 0 0 0 0 0999 V2000\n 6.6889 0.2782 -0.2884 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.4105 0.5798 0.1504 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.4096 -0.1150 0.3279 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.1999 0.2459 0.6387 C ... |
CHEMBL1682::en2_A2:S;A4:R;A6:R;A8:R | CHEMBL1682 | 2 | 2 | 8,643 | [
"\n RDKit 3D\n\n 26 25 0 0 0 0 0 0 0 0999 V2000\n 1.6055 2.3122 0.3389 O 0 0 0 0 0 0 0 0 0 0 0 0\n 2.3983 0.9039 0.6167 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.4049 0.0453 1.0060 C 0 0 2 0 0 0 0 0 0 0 0 0\n 2.0926 -1.0681 1.6684 O ... |
CHEMBL1674::en1_A4:R;A6:S;A8:S;A11:S;A15:R | CHEMBL1674 | 1 | 5 | 8,645 | [
"\n RDKit 3D\n\n 46 47 0 0 0 0 0 0 0 0999 V2000\n -5.1936 2.0308 1.4095 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.8054 0.5959 0.7332 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.5407 0.2941 0.6066 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.1848 -0.8777 -0.1119 N ... |
CHEMBL1682::en1_A2:R;A4:S;A6:R;A8:R | CHEMBL1682 | 1 | 1 | 8,650 | [
"\n RDKit 3D\n\n 26 25 0 0 0 0 0 0 0 0999 V2000\n -2.0637 -1.5847 0.6769 O 0 0 0 0 0 0 0 0 0 0 0 0\n -2.5432 -1.0428 -0.2761 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.4087 -0.1207 -1.0670 C 0 0 1 0 0 0 0 0 0 0 0 0\n -1.9226 0.3383 -2.2473 O ... |
CHEMBL1679::en1_A10:R;A20:R | CHEMBL1679 | 1 | 7 | 8,651 | [
"\n RDKit 3D\n\n 57 59 0 0 0 0 0 0 0 0999 V2000\n -8.4508 1.8402 -1.5458 N 0 0 0 0 0 0 0 0 0 0 0 0\n -7.1527 1.3030 -0.9258 C 0 0 0 0 0 0 0 0 0 0 0 0\n -6.1023 2.2800 -1.1416 N 0 0 0 0 0 0 0 0 0 0 0 0\n -4.7803 1.9694 -0.5999 C ... |
CHEMBL1679::en2_A10:S;A20:S | CHEMBL1679 | 2 | 3 | 8,658 | [
"\n RDKit 3D\n\n 57 59 0 0 0 0 0 0 0 0999 V2000\n -9.8751 0.6334 -0.6110 N 0 0 0 0 0 0 0 0 0 0 0 0\n -8.4753 0.5400 -0.1691 C 0 0 0 0 0 0 0 0 0 0 0 0\n -8.0651 1.5256 0.7513 N 0 0 0 0 0 0 0 0 0 0 0 0\n -6.6657 1.5659 1.1674 C ... |
CHEMBL1668::en3_A4:S;A5:S;A7:R;A23:R;A25:S;A43:R | CHEMBL1668 | 3 | 4 | 8,661 | [
"\n RDKit 3D\n\n 88 93 0 0 0 0 0 0 0 0999 V2000\n 0.3099 -5.0946 1.6682 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.6199 -3.8961 1.9402 O 0 0 0 0 0 0 0 0 0 0 0 0\n 1.2256 -3.0237 0.9260 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.7627 -3.6016 -0.0529 O ... |
CHEMBL1682::en4_A2:S;A4:S;A6:S;A8:R | CHEMBL1682 | 4 | 1 | 8,665 | [
"\n RDKit 3D\n\n 26 25 0 0 0 0 0 0 0 0999 V2000\n 3.7606 0.6250 -0.5777 O 0 0 0 0 0 0 0 0 0 0 0 0\n 2.6650 -0.2667 -0.1684 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.6418 0.8499 0.4905 C 0 0 2 0 0 0 0 0 0 0 0 0\n 2.2982 1.5775 1.5182 O ... |
CHEMBL1672973::en2_A10:S;A14:S | CHEMBL1672973 | 2 | 12 | 8,666 | [
"\n RDKit 3D\n\n 69 71 0 0 0 0 0 0 0 0999 V2000\n -5.9336 3.3752 0.3768 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.1785 2.0669 -0.2585 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.0657 1.0277 0.3221 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.3707 -0.0864 -0.3132 C ... |
CHEMBL1684950::en1_A11:S | CHEMBL1684950 | 1 | 5 | 8,678 | [
"\n RDKit 3D\n\n 50 51 0 0 0 0 0 0 0 0999 V2000\n -7.7090 -0.0095 -1.4019 C 0 0 0 0 0 0 0 0 0 0 0 0\n -6.5426 0.8378 -1.0056 C 0 0 0 0 0 0 0 0 0 0 0 0\n -6.9160 1.9741 0.1289 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.1000 0.3552 -0.7214 C ... |
CHEMBL1674::en2_A4:S;A6:R;A8:S;A11:S;A15:R | CHEMBL1674 | 2 | 6 | 8,683 | [
"\n RDKit 3D\n\n 46 47 0 0 0 0 0 0 0 0999 V2000\n -6.9053 0.7827 -0.4968 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.3748 0.6844 -0.0254 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.4704 -0.1093 -0.1673 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.0560 -0.0697 0.1750 N ... |
CHEMBL1679::en3_A10:R;A20:S | CHEMBL1679 | 3 | 3 | 8,689 | [
"\n RDKit 3D\n\n 57 59 0 0 0 0 0 0 0 0999 V2000\n 8.6527 1.1556 1.7803 N 0 0 0 0 0 0 0 0 0 0 0 0\n 7.6466 0.4705 1.2366 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.7155 0.3701 0.0103 N 0 0 0 0 0 0 0 0 0 0 0 0\n 6.7311 -0.2213 -0.6714 C ... |
CHEMBL1684950::en0_A11:R | CHEMBL1684950 | 0 | 3 | 8,692 | [
"\n RDKit 3D\n\n 50 51 0 0 0 0 0 0 0 0999 V2000\n -7.2153 2.0782 -0.3973 C 0 0 0 0 0 0 0 0 0 0 0 0\n -6.4949 0.5603 -0.7371 C 0 0 0 0 0 0 0 0 0 0 0 0\n -6.4356 0.6783 -2.2787 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.9990 0.5734 -0.1882 C ... |
CHEMBL1630577::en4_A2:R;A4:R;A6:R;A9:S;A12:R;A14:S;A19:R;A21:R;A23:S;A26:S;A28:R;A30:R;A33:S;A35:S;A38:S;A41:S;A49:R;A50:S;A55:R;A59:R | CHEMBL1630577 | 4 | 3 | 8,695 | [
"\n RDKit 3D\n\n134140 0 0 0 0 0 0 0 0999 V2000\n -5.3806 -4.4495 2.9538 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.9090 -4.0002 1.8239 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.9143 -3.7198 0.6272 C 0 0 1 0 0 0 0 0 0 0 0 0\n -4.8669 -5.0801 -0.1543 C ... |
CHEMBL1682::en3_A2:R;A4:R;A6:R;A8:R | CHEMBL1682 | 3 | 1 | 8,698 | [
"\n RDKit 3D\n\n 26 25 0 0 0 0 0 0 0 0999 V2000\n 3.2993 -1.0469 -0.3293 O 0 0 0 0 0 0 0 0 0 0 0 0\n 2.7237 -0.0303 -0.4515 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.6605 0.4838 0.5855 C 0 0 1 0 0 0 0 0 0 0 0 0\n 1.1154 1.6783 0.2813 O ... |
CHEMBL1668::en1_A4:S;A5:R;A7:R;A23:R;A25:S;A43:R | CHEMBL1668 | 1 | 5 | 8,699 | [
"\n RDKit 3D\n\n 88 93 0 0 0 0 0 0 0 0999 V2000\n 2.9080 -4.4454 -0.9482 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.3169 -3.5239 -0.2866 O 0 0 0 0 0 0 0 0 0 0 0 0\n 1.5840 -2.5882 -1.1201 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.5307 -2.8730 -2.2929 O ... |
CHEMBL1664::en2_A6:S;A12:R;A24:R | CHEMBL1664 | 2 | 7 | 8,704 | [
"\n RDKit 3D\n\n 75 77 0 0 0 0 0 0 0 0999 V2000\n -1.8157 2.9182 2.2580 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.7623 1.3658 1.6571 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.9042 1.7426 0.1450 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.3603 0.7746 1.9733 C ... |
CHEMBL1672973::en1_A10:R;A14:R | CHEMBL1672973 | 1 | 10 | 8,711 | [
"\n RDKit 3D\n\n 69 71 0 0 0 0 0 0 0 0999 V2000\n -4.4121 -3.1233 -1.5588 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.3528 -2.1521 -0.5213 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.7800 -0.7302 -0.9504 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.6600 0.3613 -0.1447 C ... |
CHEMBL1664::en3_A6:R;A12:R;A24:R | CHEMBL1664 | 3 | 8 | 8,721 | [
"\n RDKit 3D\n\n 75 77 0 0 0 0 0 0 0 0999 V2000\n 2.5871 -1.3260 -1.5213 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.8688 -0.5567 -2.2794 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.7076 -1.0448 -2.9317 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.5788 0.8632 -1.4714 C ... |
CHEMBL1664::en0_A6:S;A12:S;A24:R | CHEMBL1664 | 0 | 8 | 8,729 | [
"\n RDKit 3D\n\n 75 77 0 0 0 0 0 0 0 0999 V2000\n -4.6265 2.6808 -3.6467 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.2829 2.5964 -2.0420 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.9388 4.2539 -1.6561 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.0144 1.8477 -1.6496 C ... |
CHEMBL1682::en0_A2:S;A4:S;A6:R;A8:R | CHEMBL1682 | 0 | 2 | 8,737 | [
"\n RDKit 3D\n\n 26 25 0 0 0 0 0 0 0 0999 V2000\n 2.7441 1.8374 0.0503 O 0 0 0 0 0 0 0 0 0 0 0 0\n 2.8352 0.2414 0.1911 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.4546 -0.1557 0.3249 C 0 0 2 0 0 0 0 0 0 0 0 0\n 1.6152 -1.5426 0.6991 O ... |
CHEMBL1685::en0_A1:S;A7:R;A16:S | CHEMBL1685 | 0 | 1 | 8,739 | [
"\n RDKit 3D\n\n 41 43 0 0 0 0 0 0 0 0999 V2000\n 0.9616 2.0957 -1.2195 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.1140 0.8399 -0.4836 C 0 0 2 0 0 0 0 0 0 0 0 0\n -0.6745 1.8365 0.5884 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.0659 1.4786 0.8383 C ... |
CHEMBL1616008::en3_A9:R;A13:S;A15:S;A20:S;A26:S;A29:R;A32:R;A35:S;A38:S;A41:S;A43:S;A52:R;A54:S;A56:S;A58:R;A60:S;A62:R;A70:S;A86:R | CHEMBL1616008 | 3 | 7 | 8,740 | [
"\n RDKit 3D\n\n194197 0 0 0 0 0 0 0 0999 V2000\n 19.6826 0.8282 2.5581 C 0 0 0 0 0 0 0 0 0 0 0 0\n 19.1613 1.4471 1.6447 N 0 0 0 0 0 0 0 0 0 0 0 0\n 17.9456 1.4508 1.1330 C 0 0 0 0 0 0 0 0 0 0 0 0\n 17.1315 0.4974 1.6940 C ... |
CHEMBL1685::en2_A1:S;A7:S;A16:S | CHEMBL1685 | 2 | 1 | 8,747 | [
"\n RDKit 3D\n\n 41 43 0 0 0 0 0 0 0 0999 V2000\n -0.4288 -2.4576 0.6688 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.1975 -1.1485 0.5204 C 0 0 2 0 0 0 0 0 0 0 0 0\n 0.3055 -0.2251 1.8241 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.9055 -0.0889 2.0658 C ... |
CHEMBL1685::en1_A1:R;A7:R;A16:S | CHEMBL1685 | 1 | 1 | 8,748 | [
"\n RDKit 3D\n\n 41 43 0 0 0 0 0 0 0 0999 V2000\n 0.6668 2.2654 0.8938 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.2488 0.7907 0.3168 C 0 0 1 0 0 0 0 0 0 0 0 0\n -0.7332 1.3901 -0.8149 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.1518 1.3722 -0.4787 C ... |
CHEMBL1685::en4_A1:S;A7:R;A16:R | CHEMBL1685 | 4 | 1 | 8,749 | [
"\n RDKit 3D\n\n 41 43 0 0 0 0 0 0 0 0999 V2000\n 0.6101 2.1532 -1.4751 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.0163 0.8148 -0.5838 C 0 0 2 0 0 0 0 0 0 0 0 0\n -0.7835 1.7058 0.5278 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.0955 0.8178 1.7323 C ... |
CHEMBL1685::en3_A1:R;A7:S;A16:S | CHEMBL1685 | 3 | 1 | 8,750 | [
"\n RDKit 3D\n\n 41 43 0 0 0 0 0 0 0 0999 V2000\n 1.1849 -0.7758 -2.2106 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.2932 -0.5724 -0.9814 C 0 0 1 0 0 0 0 0 0 0 0 0\n -0.6690 -1.5266 -0.7909 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.2368 -1.7239 0.5851 C ... |
CHEMBL1674::en0_A4:S;A6:S;A8:S;A11:S;A15:R | CHEMBL1674 | 0 | 7 | 8,751 | [
"\n RDKit 3D\n\n 46 47 0 0 0 0 0 0 0 0999 V2000\n -6.7488 -1.8224 -0.3984 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.4552 -1.1626 -0.4959 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.2661 -1.1293 0.1529 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.0707 -0.3726 -0.0035 N ... |
CHEMBL1672054::en3_A7:S;A15:S;A31:S | CHEMBL1672054 | 3 | 6 | 8,758 | [
"\n RDKit 3D\n\n 78 81 0 0 0 0 0 0 0 0999 V2000\n 7.1292 2.3437 -0.6710 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.2412 2.8704 0.3378 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.9654 4.2489 0.1481 O 0 0 0 0 0 0 0 0 0 0 0 0\n 5.8720 2.3510 1.3875 N ... |
CHEMBL1674::en3_A4:R;A6:R;A8:S;A11:S;A15:R | CHEMBL1674 | 3 | 5 | 8,764 | [
"\n RDKit 3D\n\n 46 47 0 0 0 0 0 0 0 0999 V2000\n -6.8120 0.4099 -1.9082 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.6173 0.0837 -0.8100 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.2905 0.4735 -1.1202 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.1760 0.3491 -0.2170 N ... |
CHEMBL1616008::en4_A9:S;A13:S;A15:S;A20:R;A26:R;A29:S;A32:R;A35:R;A38:S;A41:S;A43:R;A52:S;A54:R;A56:R;A58:S;A60:R;A62:R;A70:R;A86:S | CHEMBL1616008 | 4 | 5 | 8,769 | [
"\n RDKit 3D\n\n194197 0 0 0 0 0 0 0 0999 V2000\n 18.7565 4.0188 -2.7281 C 0 0 0 0 0 0 0 0 0 0 0 0\n 18.2967 4.3145 -1.3868 N 0 0 0 0 0 0 0 0 0 0 0 0\n 17.2240 4.0164 -0.7832 C 0 0 0 0 0 0 0 0 0 0 0 0\n 16.4779 3.0353 -1.4074 C ... |
CHEMBL1689063::en0_A3:S;A6:R | CHEMBL1689063 | 0 | 1 | 8,774 | [
"\n RDKit 3D\n\n 28 29 0 0 0 0 0 0 0 0999 V2000\n -2.9602 -2.1377 0.2303 N 0 0 0 0 0 0 0 0 0 0 0 0\n -2.7961 -0.9928 0.3017 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.7056 -0.0426 0.1058 O 0 0 0 0 0 0 0 0 0 0 0 0\n -1.2373 -0.3145 0.5131 C ... |
CHEMBL1683::en0_A6:R;A13:R;A14:S;A23:R;A25:R;A26:R;A29:S | CHEMBL1683 | 0 | 1 | 8,775 | [
"\n RDKit 3D\n\n 67 70 0 0 0 0 0 0 0 0999 V2000\n 5.7624 1.5303 2.4642 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.1051 0.6792 1.4120 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.9467 0.0662 1.9000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.4797 -0.8185 0.7931 C ... |
CHEMBL1689063::en1_A3:R;A6:R | CHEMBL1689063 | 1 | 1 | 8,776 | [
"\n RDKit 3D\n\n 28 29 0 0 0 0 0 0 0 0999 V2000\n -3.0170 -1.5445 0.1176 N 0 0 0 0 0 0 0 0 0 0 0 0\n -2.5070 -0.6370 0.8693 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.6994 -0.1718 2.0181 O 0 0 0 0 0 0 0 0 0 0 0 0\n -1.6424 0.5133 -0.0692 C ... |
CHEMBL1689063::en2_A3:S;A6:S | CHEMBL1689063 | 2 | 1 | 8,777 | [
"\n RDKit 3D\n\n 28 29 0 0 0 0 0 0 0 0999 V2000\n -2.3262 2.3849 -1.0381 N 0 0 0 0 0 0 0 0 0 0 0 0\n -2.6746 1.1548 -0.1956 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.5460 1.4471 0.5942 O 0 0 0 0 0 0 0 0 0 0 0 0\n -1.8559 -0.0142 -0.4825 C ... |
CHEMBL1660::en3_A2:S;A6:S;A46:R;A48:S;A50:R;A52:R;A54:S;A56:R;A61:S | CHEMBL1660 | 3 | 3 | 8,778 | [
"\n RDKit 3D\n\n127132 0 0 0 0 0 0 0 0999 V2000\n -5.3520 -1.4955 -5.8232 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.8040 -0.7059 -4.8345 O 0 0 0 0 0 0 0 0 0 0 0 0\n -4.7243 -0.9264 -3.4915 C 0 0 1 0 0 0 0 0 0 0 0 0\n -3.5823 -2.0070 -3.2874 C ... |
CHEMBL1660::en2_A2:S;A6:R;A46:S;A48:R;A50:S;A52:S;A54:S;A56:R;A61:S | CHEMBL1660 | 2 | 3 | 8,781 | [
"\n RDKit 3D\n\n127132 0 0 0 0 0 0 0 0999 V2000\n -6.1092 -5.6953 1.6719 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.8515 -5.5333 0.4321 O 0 0 0 0 0 0 0 0 0 0 0 0\n -5.0134 -4.1547 0.2226 C 0 0 1 0 0 0 0 0 0 0 0 0\n -4.1372 -4.4499 -1.0320 C ... |
CHEMBL1689063::en3_A3:R;A6:S | CHEMBL1689063 | 3 | 1 | 8,784 | [
"\n RDKit 3D\n\n 28 29 0 0 0 0 0 0 0 0999 V2000\n -3.4561 0.9146 1.4257 N 0 0 0 0 0 0 0 0 0 0 0 0\n -3.2042 0.0453 0.3784 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.0616 0.1203 -0.4572 O 0 0 0 0 0 0 0 0 0 0 0 0\n -1.6942 -0.3824 0.2219 C ... |
CHEMBL1660::en1_A2:R;A6:R;A46:R;A48:S;A50:R;A52:R;A54:R;A56:S;A61:S | CHEMBL1660 | 1 | 2 | 8,785 | [
"\n RDKit 3D\n\n127132 0 0 0 0 0 0 0 0999 V2000\n -4.5391 6.0247 -1.6229 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.2229 4.6845 -2.3004 O 0 0 0 0 0 0 0 0 0 0 0 0\n -3.7241 3.7886 -1.5500 C 0 0 2 0 0 0 0 0 0 0 0 0\n -2.1959 3.9747 -1.1864 C ... |
CHEMBL1683::en4_A6:R;A13:R;A14:R;A23:R;A25:R;A26:R;A29:S | CHEMBL1683 | 4 | 1 | 8,787 | [
"\n RDKit 3D\n\n 67 70 0 0 0 0 0 0 0 0999 V2000\n 5.7718 -1.7447 -2.3987 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.1762 -2.9304 -1.3569 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.7515 -2.3246 -1.0810 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.7459 -1.0164 -0.3953 C ... |
CHEMBL1676::en0_A1:R;A3:R;A4:S;A6:S;A14:S;A16:S;A18:R;A21:S;A23:S | CHEMBL1676 | 0 | 1 | 8,788 | [
"\n RDKit 3D\n\n 66 70 0 0 0 0 0 0 0 0999 V2000\n -3.5263 -2.5346 -0.1436 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.3050 -1.9080 -0.6352 C 0 0 2 0 0 0 0 0 0 0 0 0\n -0.9103 -2.1335 -0.1919 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.1266 -1.1214 -0.7671 C ... |
CHEMBL1676::en1_A1:S;A3:R;A4:S;A6:S;A14:S;A16:S;A18:R;A21:S;A23:S | CHEMBL1676 | 1 | 1 | 8,789 | [
"\n RDKit 3D\n\n 66 70 0 0 0 0 0 0 0 0999 V2000\n -2.7419 -0.8579 2.8749 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.0694 0.1580 2.2652 C 0 0 1 0 0 0 0 0 0 0 0 0\n -0.6613 0.7492 2.7339 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.3776 -0.2333 2.0184 C ... |
CHEMBL1660::en4_A2:R;A6:R;A46:S;A48:R;A50:R;A52:R;A54:S;A56:S;A61:R | CHEMBL1660 | 4 | 1 | 8,790 | [
"\n RDKit 3D\n\n127132 0 0 0 0 0 0 0 0999 V2000\n -2.5399 -2.3941 -2.5501 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.6919 -2.6140 -1.7803 O 0 0 0 0 0 0 0 0 0 0 0 0\n -3.7397 -1.6078 -0.6222 C 0 0 2 0 0 0 0 0 0 0 0 0\n -3.1134 -2.2795 0.6298 C ... |
CHEMBL1676::en4_A1:R;A3:R;A4:R;A6:S;A14:S;A16:S;A18:R;A21:S;A23:S | CHEMBL1676 | 4 | 1 | 8,791 | [
"\n RDKit 3D\n\n 66 70 0 0 0 0 0 0 0 0999 V2000\n 2.8482 -2.0749 1.8469 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.9922 -1.1044 1.6900 C 0 0 2 0 0 0 0 0 0 0 0 0\n 0.5452 -1.2927 1.7059 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.1100 -0.0823 1.2231 C ... |
CHEMBL1616008::en2_A9:S;A13:S;A15:R;A20:R;A26:R;A29:S;A32:R;A35:R;A38:S;A41:R;A43:R;A52:R;A54:S;A56:S;A58:R;A60:S;A62:S;A70:R;A86:R | CHEMBL1616008 | 2 | 7 | 8,792 | [
"\n RDKit 3D\n\n194197 0 0 0 0 0 0 0 0999 V2000\n 20.1277 3.0338 -1.1050 C 0 0 0 0 0 0 0 0 0 0 0 0\n 18.8083 2.9992 -1.2605 N 0 0 0 0 0 0 0 0 0 0 0 0\n 17.8824 2.3243 -0.8869 C 0 0 0 0 0 0 0 0 0 0 0 0\n 16.6438 2.4692 -1.3236 C ... |
CHEMBL1689069::en1_A7:S;A25:R | CHEMBL1689069 | 1 | 3 | 8,799 | [
"\n RDKit 3D\n\n 47 50 0 0 0 0 0 0 0 0999 V2000\n 6.1132 3.7849 0.7084 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.6206 2.3360 0.4913 O 0 0 0 0 0 0 0 0 0 0 0 0\n 4.2995 2.6701 0.3578 N 0 0 0 0 0 0 0 0 0 0 0 0\n 3.6989 1.6033 0.0403 C ... |
CHEMBL1689069::en0_A7:R;A25:R | CHEMBL1689069 | 0 | 4 | 8,802 | [
"\n RDKit 3D\n\n 47 50 0 0 0 0 0 0 0 0999 V2000\n 6.4135 0.0281 2.8984 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.5385 0.1355 2.0051 O 0 0 0 0 0 0 0 0 0 0 0 0\n 4.3461 -0.1480 2.3576 N 0 0 0 0 0 0 0 0 0 0 0 0\n 3.4520 -0.1137 1.5421 C ... |
CHEMBL1683::en3_A6:S;A13:S;A14:S;A23:R;A25:R;A26:R;A29:S | CHEMBL1683 | 3 | 1 | 8,806 | [
"\n RDKit 3D\n\n 67 70 0 0 0 0 0 0 0 0999 V2000\n 6.1710 1.0468 -1.4903 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.4720 -0.0792 -2.3036 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.1663 -1.1921 -1.6235 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.1656 -1.0394 -0.5862 C ... |
CHEMBL1616008::en0_A9:R;A13:S;A15:R;A20:S;A26:R;A29:R;A32:R;A35:S;A38:R;A41:R;A43:S;A52:R;A54:R;A56:R;A58:S;A60:R;A62:R;A70:R;A86:R | CHEMBL1616008 | 0 | 6 | 8,807 | [
"\n RDKit 3D\n\n194197 0 0 0 0 0 0 0 0999 V2000\n 12.4252 4.2227 3.7761 C 0 0 0 0 0 0 0 0 0 0 0 0\n 11.6706 4.8488 3.0525 N 0 0 0 0 0 0 0 0 0 0 0 0\n 10.6927 4.5933 2.2657 C 0 0 0 0 0 0 0 0 0 0 0 0\n 10.5583 3.1853 2.0639 C ... |
CHEMBL1683::en1_A6:S;A13:R;A14:S;A23:R;A25:R;A26:R;A29:S | CHEMBL1683 | 1 | 1 | 8,813 | [
"\n RDKit 3D\n\n 67 70 0 0 0 0 0 0 0 0999 V2000\n 5.6885 0.9233 0.9163 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.9169 -0.7903 0.9677 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.6064 -1.2805 1.1595 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.8206 -1.3040 -0.0618 C ... |
CHEMBL1683::en2_A6:R;A13:S;A14:S;A23:R;A25:R;A26:R;A29:S | CHEMBL1683 | 2 | 1 | 8,814 | [
"\n RDKit 3D\n\n 67 70 0 0 0 0 0 0 0 0999 V2000\n 3.6539 3.3982 0.2856 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.8769 2.2209 0.1210 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.4346 1.2129 -0.6580 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.4383 0.4175 0.0922 C ... |
CHEMBL1689069::en3_A7:S;A25:S | CHEMBL1689069 | 3 | 4 | 8,815 | [
"\n RDKit 3D\n\n 47 50 0 0 0 0 0 0 0 0999 V2000\n -7.4548 -1.9492 -1.8150 C 0 0 0 0 0 0 0 0 0 0 0 0\n -6.3150 -1.7840 -0.8369 O 0 0 0 0 0 0 0 0 0 0 0 0\n -5.1139 -1.4576 -1.5290 N 0 0 0 0 0 0 0 0 0 0 0 0\n -3.9671 -1.1895 -0.8993 C ... |
CHEMBL1630577::en2_A2:S;A4:S;A6:S;A9:R;A12:S;A14:S;A19:R;A21:S;A23:S;A26:S;A28:S;A30:S;A33:S;A35:S;A38:R;A41:S;A49:S;A50:S;A55:R;A59:R | CHEMBL1630577 | 2 | 4 | 8,819 | [
"\n RDKit 3D\n\n134140 0 0 0 0 0 0 0 0999 V2000\n -8.6811 -2.2605 -2.2507 C 0 0 0 0 0 0 0 0 0 0 0 0\n -7.0831 -2.4448 -1.9345 C 0 0 0 0 0 0 0 0 0 0 0 0\n -6.4814 -3.4754 -1.2412 C 0 0 2 0 0 0 0 0 0 0 0 0\n -6.7494 -4.7677 -2.0214 C ... |
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