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 |
|---|---|---|---|---|---|
CHEMBL2111172::en0_A9:R;A22:R | CHEMBL2111172 | 0 | 1 | 22,429 | [
"\n RDKit 3D\n\n 52 55 0 0 0 0 0 0 0 0999 V2000\n 0.4905 3.6402 -0.8235 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.0325 2.2357 0.0435 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.5503 1.5193 -0.8894 N 0 0 0 0 0 0 0 0 0 0 0 0\n -1.8634 1.7220 -1.1644 C ... |
CHEMBL2111172::en1_A9:S;A22:R | CHEMBL2111172 | 1 | 1 | 22,430 | [
"\n RDKit 3D\n\n 52 55 0 0 0 0 0 0 0 0999 V2000\n -1.2044 4.0360 -0.8479 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.8853 2.4037 -1.2015 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.4466 1.7424 -0.1189 N 0 0 0 0 0 0 0 0 0 0 0 0\n -1.3228 1.5832 0.9498 C ... |
CHEMBL2111116::en0_A8:R;A22:R;A24:R;A28:S;A29:S | CHEMBL2111116 | 0 | 6 | 22,431 | [
"\n RDKit 3D\n\n 67 70 0 0 0 0 0 0 0 0999 V2000\n -2.5594 -2.6561 -3.2651 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.2012 -2.6886 -1.6863 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.6770 -3.1347 -0.8215 O 0 0 0 0 0 0 0 0 0 0 0 0\n -1.2217 -1.5120 -1.4816 O ... |
CHEMBL2111116::en2_A8:R;A22:S;A24:R;A28:S;A29:S | CHEMBL2111116 | 2 | 6 | 22,437 | [
"\n RDKit 3D\n\n 67 70 0 0 0 0 0 0 0 0999 V2000\n -2.0518 -1.7304 -3.8399 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.7494 -2.0957 -2.2527 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.9754 -2.8729 -1.6310 O 0 0 0 0 0 0 0 0 0 0 0 0\n -1.1514 -0.7822 -1.7336 O ... |
CHEMBL2111156::en1_A9:R;A11:R;A20:S | CHEMBL2111156 | 1 | 2 | 22,443 | [
"\n RDKit 3D\n\n 61 63 0 0 0 0 0 0 0 0999 V2000\n 6.9192 -0.4561 1.7375 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.8750 0.2256 1.3123 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.6923 1.6353 2.2366 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.7159 -0.4324 1.1539 C ... |
CHEMBL2111172::en2_A9:R;A22:S | CHEMBL2111172 | 2 | 1 | 22,445 | [
"\n RDKit 3D\n\n 52 55 0 0 0 0 0 0 0 0999 V2000\n -0.3405 3.9090 -0.3066 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.2387 2.2057 -0.4419 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.6312 1.7073 0.7434 N 0 0 0 0 0 0 0 0 0 0 0 0\n -1.9771 1.8248 0.9852 C ... |
CHEMBL2111116::en4_A8:R;A22:R;A24:S;A28:S;A29:S | CHEMBL2111116 | 4 | 3 | 22,446 | [
"\n RDKit 3D\n\n 67 70 0 0 0 0 0 0 0 0999 V2000\n -4.0942 4.0360 2.4620 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.3722 3.0732 1.4333 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.3032 3.6550 0.2878 O 0 0 0 0 0 0 0 0 0 0 0 0\n -2.7199 2.1095 1.8787 O ... |
CHEMBL2111148::en1_A8:S;A11:R;A14:S;A22:R | CHEMBL2111148 | 1 | 3 | 22,449 | [
"\n RDKit 3D\n\n 51 54 0 0 0 0 0 0 0 0999 V2000\n 6.7602 0.3304 -2.3689 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.7284 -0.0136 -1.2990 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.2489 -0.9229 -0.7564 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.2646 -0.7108 0.1508 C ... |
CHEMBL2111172::en3_A9:S;A22:S | CHEMBL2111172 | 3 | 1 | 22,452 | [
"\n RDKit 3D\n\n 52 55 0 0 0 0 0 0 0 0999 V2000\n 0.0402 3.5243 -1.9705 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.2761 2.5998 -0.5885 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.7088 1.4723 -0.8814 N 0 0 0 0 0 0 0 0 0 0 0 0\n -1.9630 1.3559 -1.4524 C ... |
CHEMBL2111148::en2_A8:R;A11:S;A14:S;A22:R | CHEMBL2111148 | 2 | 4 | 22,453 | [
"\n RDKit 3D\n\n 51 54 0 0 0 0 0 0 0 0999 V2000\n -6.1968 -2.5001 -0.9605 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.1744 -1.6347 -0.4027 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.2514 -1.4441 0.6077 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.4545 -0.2570 0.7580 C ... |
CHEMBL2111156::en0_A9:S;A11:R;A20:S | CHEMBL2111156 | 0 | 2 | 22,457 | [
"\n RDKit 3D\n\n 61 63 0 0 0 0 0 0 0 0999 V2000\n 4.3258 0.0642 -0.8732 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.9741 -1.3300 -0.0069 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.4439 -2.4172 -0.5788 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.8555 -1.0349 1.4976 C ... |
CHEMBL2111103::en0_A1:R;A10:S;A11:S;A12:R;A15:R;A17:R;A20:R | CHEMBL2111103 | 0 | 7 | 22,459 | [
"\n RDKit 3D\n\n 70 74 0 0 0 0 0 0 0 0999 V2000\n -5.4269 -1.5380 -0.1816 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.8436 -0.2971 0.1639 C 0 0 2 0 0 0 0 0 0 0 0 0\n -5.4562 0.3570 1.4404 C 0 0 0 0 0 0 0 0 0 0 0 0\n -6.1543 1.3878 1.5651 C ... |
CHEMBL2111156::en2_A9:S;A11:S;A20:R | CHEMBL2111156 | 2 | 3 | 22,466 | [
"\n RDKit 3D\n\n 61 63 0 0 0 0 0 0 0 0999 V2000\n 5.8164 -0.1950 -0.6365 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.3166 -0.1700 0.8605 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.2510 -0.9745 1.1422 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.9370 1.4498 1.0495 C ... |
CHEMBL2111147::en0_A2:S;A5:R;A7:R | CHEMBL2111147 | 0 | 2 | 22,469 | [
"\n RDKit 3D\n\n 49 52 0 0 0 0 0 0 0 0999 V2000\n 5.3382 0.7675 0.1580 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.0059 0.3264 0.1694 N 0 0 0 0 0 0 0 0 0 0 0 0\n 3.2310 1.7046 -0.1923 C 0 0 1 0 0 0 0 0 0 0 0 0\n 3.4540 1.8212 -1.7252 C ... |
CHEMBL2111147::en1_A2:R;A5:S;A7:S | CHEMBL2111147 | 1 | 3 | 22,471 | [
"\n RDKit 3D\n\n 49 52 0 0 0 0 0 0 0 0999 V2000\n -3.7698 1.2505 2.0587 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.9049 1.3990 0.7852 N 0 0 0 0 0 0 0 0 0 0 0 0\n -2.9145 2.5120 0.1448 C 0 0 2 0 0 0 0 0 0 0 0 0\n -3.4640 2.6331 -1.2508 C ... |
CHEMBL211456::en1_A2:S;A4:R | CHEMBL211456 | 1 | 1 | 22,474 | [
"\n RDKit 3D\n\n 27 27 0 0 0 0 0 0 0 0999 V2000\n 3.1924 0.6421 -0.7682 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.4376 -0.7345 -0.7327 N 0 0 0 0 0 0 0 0 0 0 0 0\n 1.1927 -0.4533 -0.0418 C 0 0 1 0 0 0 0 0 0 0 0 0\n 1.3742 -0.2367 1.4673 C ... |
CHEMBL2111077::en0_A10:R;A12:S;A15:R | CHEMBL2111077 | 0 | 11 | 22,475 | [
"\n RDKit 3D\n\n 58 58 0 0 0 0 0 0 0 0999 V2000\n 3.7663 -2.7064 1.2179 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.4701 -1.4287 1.3421 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.1272 -0.7157 -0.0582 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.7765 0.7307 -0.0796 C ... |
CHEMBL211456::en2_A2:R;A4:S | CHEMBL211456 | 2 | 1 | 22,486 | [
"\n RDKit 3D\n\n 27 27 0 0 0 0 0 0 0 0999 V2000\n 2.6325 0.9393 1.1015 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.4097 0.2383 0.8627 N 0 0 0 0 0 0 0 0 0 0 0 0\n 1.4253 -0.6491 -0.0799 C 0 0 2 0 0 0 0 0 0 0 0 0\n 1.7554 -0.2651 -1.5369 C ... |
CHEMBL2111160::en0_A8:R;A17:S;A22:R;A24:S | CHEMBL2111160 | 0 | 1 | 22,487 | [
"\n RDKit 3D\n\n 51 55 0 0 0 0 0 0 0 0999 V2000\n 4.9231 -0.0858 -1.4693 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.0601 -0.1011 -0.2200 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.9953 1.5145 0.3061 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.4889 -0.9384 0.2818 C ... |
CHEMBL2110756::en4_A2:R;A6:S;A8:S;A10:R;A12:R;A16:R;A18:S;A21:R;A23:R;A25:R;A27:R;A30:S;A36:R;A38:R;A45:S;A49:S | CHEMBL2110756 | 4 | 2 | 22,488 | [
"\n RDKit 3D\n\n122125 0 0 0 0 0 0 0 0999 V2000\n -4.7252 -2.6564 1.9332 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.5253 -2.2848 1.1672 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.9045 -1.9647 -0.3085 C 0 0 1 0 0 0 0 0 0 0 0 0\n -2.8755 -1.2514 -1.0622 O ... |
CHEMBL2111160::en1_A8:R;A17:R;A22:R;A24:S | CHEMBL2111160 | 1 | 1 | 22,490 | [
"\n RDKit 3D\n\n 51 55 0 0 0 0 0 0 0 0999 V2000\n 4.4854 0.7265 -1.0018 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.4318 -0.4445 0.2402 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.6163 -1.1661 0.4188 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.4876 -0.2969 1.0333 C ... |
CHEMBL211456::en3_A2:S;A4:S | CHEMBL211456 | 3 | 2 | 22,491 | [
"\n RDKit 3D\n\n 27 27 0 0 0 0 0 0 0 0999 V2000\n -2.8189 1.7891 -0.2402 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.6342 0.7245 -0.5016 N 0 0 0 0 0 0 0 0 0 0 0 0\n -1.4818 -0.2896 0.2526 C 0 0 1 0 0 0 0 0 0 0 0 0\n -2.6196 -1.2527 0.1557 C ... |
CHEMBL211456::en0_A2:R;A4:R | CHEMBL211456 | 0 | 1 | 22,493 | [
"\n RDKit 3D\n\n 27 27 0 0 0 0 0 0 0 0999 V2000\n -2.7180 -1.2073 -1.0941 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.6201 -0.3905 -0.8119 N 0 0 0 0 0 0 0 0 0 0 0 0\n -1.3474 0.2435 0.5476 C 0 0 2 0 0 0 0 0 0 0 0 0\n -2.4287 0.9514 1.2077 C ... |
CHEMBL2110869::en1_A6:R;A9:S;A10:S;A12:S;A14:S;A15:R;A19:R;A20:R;A24:R;A26:R;A28:S;A30:S;A31:S;A33:S;A39:R;A48:S;A51:S | CHEMBL2110869 | 1 | 5 | 22,494 | [
"\n RDKit 3D\n\n119123 0 0 0 0 0 0 0 0999 V2000\n 10.2600 0.6212 -1.8632 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.2097 1.4228 -1.9781 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.2592 1.5314 -0.8389 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.3430 2.2000 0.1336 O ... |
CHEMBL2141296::en1_A4:S | CHEMBL2141296 | 1 | 3 | 22,499 | [
"\n RDKit 3D\n\n 42 42 0 0 0 0 0 0 0 0999 V2000\n -5.3995 2.1625 0.5344 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.4138 1.2265 -0.3524 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.7451 2.4352 -1.3211 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.2321 0.6164 0.4188 C ... |
CHEMBL2110869::en3_A6:R;A9:R;A10:R;A12:R;A14:R;A15:R;A19:R;A20:S;A24:R;A26:S;A28:S;A30:R;A31:R;A33:S;A39:R;A48:R;A51:R | CHEMBL2110869 | 3 | 4 | 22,502 | [
"\n RDKit 3D\n\n119123 0 0 0 0 0 0 0 0999 V2000\n 8.9796 3.4909 1.3439 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.6237 3.3073 0.9542 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.9743 2.1811 1.0909 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.9662 1.9806 1.5657 O ... |
CHEMBL2111099::en1_A14:R;A21:S | CHEMBL2111099 | 1 | 7 | 22,506 | [
"\n RDKit 3D\n\n 75 79 0 0 0 0 0 0 0 0999 V2000\n 3.7964 -3.2604 -3.0313 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.9133 -2.9978 -2.0222 O 0 0 0 0 0 0 0 0 0 0 0 0\n 3.3156 -1.8691 -1.0804 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.6923 -1.4318 -0.9177 C ... |
CHEMBL2141296::en0_A4:R | CHEMBL2141296 | 0 | 5 | 22,513 | [
"\n RDKit 3D\n\n 42 42 0 0 0 0 0 0 0 0999 V2000\n -4.3288 -1.2127 0.6258 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.7480 -0.5645 -0.4405 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.0409 -1.0330 -1.7682 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.1227 -0.1275 -0.3613 C ... |
CHEMBL2114429::en0_A5:S | CHEMBL2114429 | 0 | 7 | 22,518 | [
"\n RDKit 3D\n\n 58 59 0 0 0 0 0 0 0 0999 V2000\n 7.4223 -1.6650 -1.8103 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.6823 -0.7310 -0.6834 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.1713 -0.0651 -0.6372 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.9743 0.6186 -0.9753 N ... |
CHEMBL2111125::en2_A11:R;A14:S;A16:S;A20:R | CHEMBL2111125 | 2 | 6 | 22,525 | [
"\n RDKit 3D\n\n 57 59 0 0 0 0 0 0 0 0999 V2000\n -3.5333 -2.9448 -0.6667 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.1456 -2.5286 -0.3782 N 0 0 0 0 0 0 0 0 0 0 0 0\n -2.5871 -1.0951 1.4922 C 0 0 0 0 0 3 0 0 0 0 0 0\n -1.5609 -0.1293 1.8237 C ... |
CHEMBL2111103::en2_A1:R;A10:R;A11:S;A12:R;A15:R;A17:R;A20:R | CHEMBL2111103 | 2 | 6 | 22,531 | [
"\n RDKit 3D\n\n 70 74 0 0 0 0 0 0 0 0999 V2000\n -5.1728 1.4683 -0.2330 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.5042 -0.0848 -0.5699 C 0 0 2 0 0 0 0 0 0 0 0 0\n -4.7148 0.0398 -2.0525 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.2735 -0.9946 -2.6565 C ... |
CHEMBL2111162::en1_A4:S;A6:R;A7:S;A16:S;A18:S;A20:R;A23:S;A25:S | CHEMBL2111162 | 1 | 1 | 22,537 | [
"\n RDKit 3D\n\n 67 71 0 0 0 0 0 0 0 0999 V2000\n 2.0550 0.4316 -3.4728 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.7728 -0.1564 -2.0285 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.3203 0.0879 -2.1111 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.4787 -1.2785 -1.6326 O ... |
CHEMBL2147475::en1_A27:S | CHEMBL2147475 | 1 | 2 | 22,538 | [
"\n RDKit 3D\n\n 58 62 0 0 0 0 0 0 0 0999 V2000\n -2.4672 2.6867 -2.4195 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.8952 1.6502 -1.3059 O 0 0 0 0 0 0 0 0 0 0 0 0\n -2.0259 0.9785 -0.7067 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.5794 0.8625 -0.9175 C ... |
CHEMBL214268::en1_A3:S | CHEMBL214268 | 1 | 2 | 22,540 | [
"\n RDKit 3D\n\n 37 40 0 0 0 0 0 0 0 0999 V2000\n 0.5298 1.6710 1.6772 O 0 0 0 0 0 0 0 0 0 0 0 0\n 0.7567 0.5978 0.9468 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.2225 0.1102 0.3990 N 0 0 0 0 0 0 0 0 0 0 0 0\n -1.5227 0.2901 0.7248 C ... |
CHEMBL214268::en0_A3:R | CHEMBL214268 | 0 | 3 | 22,542 | [
"\n RDKit 3D\n\n 37 40 0 0 0 0 0 0 0 0999 V2000\n 0.5356 0.4992 -2.3622 O 0 0 0 0 0 0 0 0 0 0 0 0\n 0.7654 -0.0116 -1.0895 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.2123 -0.1079 -0.2607 N 0 0 0 0 0 0 0 0 0 0 0 0\n -1.4984 -0.2940 -0.6621 C ... |
CHEMBL2110869::en4_A6:S;A9:S;A10:S;A12:R;A14:S;A15:R;A19:R;A20:S;A24:R;A26:S;A28:R;A30:S;A31:S;A33:R;A39:S;A48:S;A51:S | CHEMBL2110869 | 4 | 4 | 22,545 | [
"\n RDKit 3D\n\n119123 0 0 0 0 0 0 0 0999 V2000\n 9.7449 4.4267 0.0603 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.6191 3.1313 1.1969 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.3778 2.5694 0.9392 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.7699 2.6217 -0.0452 O ... |
CHEMBL2111148::en4_A8:R;A11:R;A14:R;A22:R | CHEMBL2111148 | 4 | 4 | 22,549 | [
"\n RDKit 3D\n\n 51 54 0 0 0 0 0 0 0 0999 V2000\n -7.1338 3.2241 0.2894 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.9300 2.0522 0.2813 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.8689 2.0480 1.1217 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.8890 0.9974 0.6667 C ... |
CHEMBL2146883::en0_A23:S | CHEMBL2146883 | 0 | 4 | 22,553 | [
"\n RDKit 3D\n\n 51 54 0 0 0 0 0 0 0 0999 V2000\n 0.9675 -1.9770 0.7503 O 0 0 0 0 0 0 0 0 0 0 0 0\n 0.5649 -1.7825 -0.2044 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.4091 -0.9217 -1.2723 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.1048 -0.9892 -2.6103 C ... |
CHEMBL2146095::en1_A4:S;A16:S | CHEMBL2146095 | 1 | 6 | 22,557 | [
"\n RDKit 3D\n\n 39 38 0 0 0 0 0 0 0 0999 V2000\n -1.3479 1.7061 1.3033 O 0 0 0 0 0 0 0 0 0 0 0 0\n -1.8887 0.6290 0.4562 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.0730 2.1404 -2.2104 O 0 0 0 0 0 0 0 0 0 0 0 0\n 0.4582 -0.1238 -1.6165 C ... |
CHEMBL2147475::en0_A27:R | CHEMBL2147475 | 0 | 4 | 22,563 | [
"\n RDKit 3D\n\n 58 62 0 0 0 0 0 0 0 0999 V2000\n -1.7876 -2.3459 3.7450 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.4843 -1.6953 3.0460 O 0 0 0 0 0 0 0 0 0 0 0 0\n -1.8605 -0.8453 1.9963 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.4398 -0.9890 1.6554 C ... |
CHEMBL2151205::en0_A15:R | CHEMBL2151205 | 0 | 2 | 22,567 | [
"\n RDKit 3D\n\n 58 62 0 0 0 0 0 0 0 0999 V2000\n 5.0724 -2.9867 1.0100 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.6114 -2.0127 0.4609 O 0 0 0 0 0 0 0 0 0 0 0 0\n 4.6846 -0.9330 0.0692 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.5167 -1.2645 0.3285 N ... |
CHEMBL2114429::en1_A5:R | CHEMBL2114429 | 1 | 6 | 22,569 | [
"\n RDKit 3D\n\n 58 59 0 0 0 0 0 0 0 0999 V2000\n 7.7388 0.8606 1.5090 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.7076 0.9732 0.1164 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.9840 0.7207 -0.6356 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.6588 0.5470 -0.5218 N ... |
CHEMBL2147777::en2_A8:S;A11:R | CHEMBL2147777 | 2 | 2 | 22,575 | [
"\n RDKit 3D\n\n 60 64 0 0 0 0 0 0 0 0999 V2000\n 5.7657 -0.8017 3.6875 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.9521 -0.9442 2.6101 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.7060 -1.3095 2.4698 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.3635 -0.9945 1.2009 C ... |
CHEMBL2111162::en4_A4:R;A6:R;A7:R;A16:S;A18:S;A20:R;A23:S;A25:S | CHEMBL2111162 | 4 | 1 | 22,577 | [
"\n RDKit 3D\n\n 67 71 0 0 0 0 0 0 0 0999 V2000\n -1.8541 -3.2781 -1.8533 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.4492 -2.1471 -1.4350 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.8958 -1.9756 -1.8578 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.6355 -0.9169 -2.0845 O ... |
CHEMBL2111086::en4_A1:R;A7:S;A34:R | CHEMBL2111086 | 4 | 10 | 22,578 | [
"\n RDKit 3D\n\n 87 87 0 0 0 0 0 0 0 0999 V2000\n -3.9519 -2.0859 -1.2578 N 0 0 0 0 0 0 0 0 0 0 0 0\n -4.6026 -3.3875 -0.5599 C 0 0 2 0 0 0 0 0 0 0 0 0\n -5.5855 -2.6096 0.4396 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.8539 -1.7135 1.4638 C ... |
CHEMBL2147777::en1_A8:R;A11:S | CHEMBL2147777 | 1 | 4 | 22,588 | [
"\n RDKit 3D\n\n 60 64 0 0 0 0 0 0 0 0999 V2000\n -5.4998 3.5360 -0.9016 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.7346 2.0303 -0.5985 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.5491 1.7719 -1.2541 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.2310 0.4847 -0.7206 C ... |
CHEMBL2146883::en1_A23:R | CHEMBL2146883 | 1 | 4 | 22,592 | [
"\n RDKit 3D\n\n 51 54 0 0 0 0 0 0 0 0999 V2000\n 0.7192 -1.5687 1.1706 O 0 0 0 0 0 0 0 0 0 0 0 0\n 0.4828 -1.0988 0.2907 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.4600 -0.5877 -0.8205 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.1085 -0.4251 -2.1283 C ... |
CHEMBL2147777::en0_A8:S;A11:S | CHEMBL2147777 | 0 | 4 | 22,596 | [
"\n RDKit 3D\n\n 60 64 0 0 0 0 0 0 0 0999 V2000\n -4.9756 -4.3451 -0.0370 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.4396 -3.1274 -0.0148 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.1347 -2.4382 -0.3853 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.1325 -1.0988 -0.3049 C ... |
CHEMBL2151205::en1_A15:S | CHEMBL2151205 | 1 | 3 | 22,600 | [
"\n RDKit 3D\n\n 58 62 0 0 0 0 0 0 0 0999 V2000\n 5.0104 -3.2026 -0.6725 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.5759 -2.1474 -0.1163 O 0 0 0 0 0 0 0 0 0 0 0 0\n 4.6692 -0.9972 0.1256 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.4882 -1.3618 -0.0004 N ... |
CHEMBL2151570::en0_A10:R | CHEMBL2151570 | 0 | 2 | 22,603 | [
"\n RDKit 3D\n\n 44 48 0 0 0 0 0 0 0 0999 V2000\n 6.4708 1.1548 -3.3442 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.2382 0.6710 -3.3933 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.7278 0.6998 -2.0933 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.5483 0.3456 -1.6104 C ... |
CHEMBL2151205::en3_A15:S | CHEMBL2151205 | 3 | 4 | 22,605 | [
"\n RDKit 3D\n\n 58 62 0 0 0 0 0 0 0 0999 V2000\n 2.1862 0.3149 1.3249 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.3828 0.0389 0.5449 O 0 0 0 0 0 0 0 0 0 0 0 0\n 3.1606 0.3617 -0.7748 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.0033 0.4612 -1.1870 N ... |
CHEMBL2151437::en0_A7:S | CHEMBL2151437 | 0 | 1 | 22,609 | [
"\n RDKit 3D\n\n 32 35 0 0 0 0 0 0 0 0999 V2000\n 4.3134 -0.1914 -0.5325 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.1800 0.1741 0.8137 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.0061 0.6793 1.2997 N 0 0 0 0 0 0 0 0 0 0 0 0\n 2.0709 0.3568 0.5168 C ... |
CHEMBL2152047::en0_A3:R;A5:R | CHEMBL2152047 | 0 | 1 | 22,610 | [
"\n RDKit 3D\n\n 17 16 0 0 0 0 0 0 0 0999 V2000\n -1.5796 1.3637 -1.2541 O 0 0 0 0 0 0 0 0 0 0 0 0\n -1.6111 0.2536 -0.3784 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.4817 0.4654 0.6068 O 0 0 0 0 0 0 0 0 0 0 0 0\n -0.6328 -0.8124 -0.3789 C ... |
CHEMBL2146132::en0_A2:S;A5:R;A7:R;A9:R | CHEMBL2146132 | 0 | 2 | 22,611 | [
"\n RDKit 3D\n\n 48 51 0 0 0 0 0 0 0 0999 V2000\n 3.6387 0.0113 -2.0324 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.6242 0.4826 -0.6611 N 0 0 0 0 0 0 0 0 0 0 0 0\n 3.7257 -0.0641 0.5571 C 0 0 1 0 0 0 0 0 0 0 0 0\n 3.8837 1.0601 1.5616 C ... |
CHEMBL2151437::en1_A7:R | CHEMBL2151437 | 1 | 1 | 22,613 | [
"\n RDKit 3D\n\n 32 35 0 0 0 0 0 0 0 0999 V2000\n 4.2703 -0.8141 -0.2202 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.9959 -1.4048 1.1581 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.7851 -1.1291 1.6332 N 0 0 0 0 0 0 0 0 0 0 0 0\n 1.9589 -0.6959 0.8066 C ... |
CHEMBL2152047::en1_A3:S;A5:R | CHEMBL2152047 | 1 | 1 | 22,614 | [
"\n RDKit 3D\n\n 17 16 0 0 0 0 0 0 0 0999 V2000\n -1.8330 0.1124 1.6541 O 0 0 0 0 0 0 0 0 0 0 0 0\n -1.6833 -0.3009 0.5739 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.2387 -1.1068 -0.0365 O 0 0 0 0 0 0 0 0 0 0 0 0\n -0.7808 0.7647 -0.3768 C ... |
CHEMBL2152047::en2_A3:R;A5:S | CHEMBL2152047 | 2 | 1 | 22,615 | [
"\n RDKit 3D\n\n 17 16 0 0 0 0 0 0 0 0999 V2000\n 2.3495 0.3699 -0.6068 O 0 0 0 0 0 0 0 0 0 0 0 0\n 1.5822 -0.0363 0.3051 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.4942 0.8922 1.4393 O 0 0 0 0 0 0 0 0 0 0 0 0\n 0.5745 -0.8741 0.1832 C ... |
CHEMBL2152047::en3_A3:S;A5:S | CHEMBL2152047 | 3 | 1 | 22,616 | [
"\n RDKit 3D\n\n 17 16 0 0 0 0 0 0 0 0999 V2000\n 1.7273 0.7889 -1.5877 O 0 0 0 0 0 0 0 0 0 0 0 0\n 1.7754 0.1516 -0.3567 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.8008 0.4794 0.4945 O 0 0 0 0 0 0 0 0 0 0 0 0\n 0.6671 -0.3815 0.1850 C ... |
CHEMBL2151439::en1_A3:S | CHEMBL2151439 | 1 | 4 | 22,617 | [
"\n RDKit 3D\n\n 38 41 0 0 0 0 0 0 0 0999 V2000\n -0.0841 -3.0778 0.3185 O 0 0 0 0 0 0 0 0 0 0 0 0\n 0.4816 -2.1622 0.4690 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.2265 -0.8109 0.3652 N 0 0 0 0 0 0 0 0 0 0 0 0\n -1.5822 -0.8545 0.2623 C ... |
CHEMBL2110756::en0_A2:S;A6:S;A8:R;A10:S;A12:S;A16:S;A18:R;A21:R;A23:R;A25:R;A27:R;A30:R;A36:S;A38:S;A45:S;A49:R | CHEMBL2110756 | 0 | 1 | 22,621 | [
"\n RDKit 3D\n\n122125 0 0 0 0 0 0 0 0999 V2000\n -6.2414 -0.7295 -2.8297 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.7223 -1.0833 -2.2254 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.6428 -1.6554 -0.9172 C 0 0 2 0 0 0 0 0 0 0 0 0\n -3.4819 -1.2367 -0.0783 O ... |
CHEMBL2151570::en1_A10:S | CHEMBL2151570 | 1 | 2 | 22,622 | [
"\n RDKit 3D\n\n 44 48 0 0 0 0 0 0 0 0999 V2000\n -7.9610 1.0018 -0.2280 C 0 0 0 0 0 0 0 0 0 0 0 0\n -6.7365 1.4358 0.2720 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.6313 0.7407 0.0616 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.1750 0.7668 0.2698 C ... |
CHEMBL215303::en0_A1:S | CHEMBL215303 | 0 | 1 | 22,624 | [
"\n RDKit 3D\n\n 51 55 0 0 0 0 0 0 0 0999 V2000\n 5.5355 -2.5792 -0.5661 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.4764 -1.3215 -0.0231 C 0 0 2 0 0 0 0 0 0 0 0 0\n 5.7809 -0.9753 1.4020 N 0 0 0 0 0 0 0 0 0 0 0 0\n 4.9989 0.0013 1.9814 C ... |
CHEMBL2151572::en0_A3:R | CHEMBL2151572 | 0 | 3 | 22,625 | [
"\n RDKit 3D\n\n 38 41 0 0 0 0 0 0 0 0999 V2000\n 0.1378 1.2764 2.1134 O 0 0 0 0 0 0 0 0 0 0 0 0\n 0.4173 0.4933 1.1687 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.5424 0.3003 0.3406 N 0 0 0 0 0 0 0 0 0 0 0 0\n -1.8556 0.4885 0.6101 C ... |
CHEMBL2111162::en2_A4:R;A6:S;A7:S;A16:S;A18:S;A20:R;A23:S;A25:S | CHEMBL2111162 | 2 | 1 | 22,628 | [
"\n RDKit 3D\n\n 67 71 0 0 0 0 0 0 0 0999 V2000\n 0.6207 -3.5181 1.3106 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.8514 -2.7538 1.0879 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.1383 -3.2989 0.6521 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.2808 -1.7816 2.2216 O ... |
CHEMBL215303::en1_A1:R | CHEMBL215303 | 1 | 1 | 22,629 | [
"\n RDKit 3D\n\n 51 55 0 0 0 0 0 0 0 0999 V2000\n 5.6855 -1.6682 -1.2776 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.5914 -1.1640 0.1767 C 0 0 1 0 0 0 0 0 0 0 0 0\n 6.2083 0.3989 0.1176 N 0 0 0 0 0 0 0 0 0 0 0 0\n 5.2077 1.3032 -0.1713 C ... |
CHEMBL2111162::en0_A4:R;A6:R;A7:S;A16:S;A18:S;A20:R;A23:S;A25:S | CHEMBL2111162 | 0 | 2 | 22,630 | [
"\n RDKit 3D\n\n 67 71 0 0 0 0 0 0 0 0999 V2000\n 2.4625 2.2701 -0.7772 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.8642 0.5853 -0.7995 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.4057 0.5795 -0.9059 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.2748 0.2225 -1.8949 O ... |
CHEMBL2111162::en3_A4:S;A6:S;A7:S;A16:S;A18:S;A20:R;A23:S;A25:S | CHEMBL2111162 | 3 | 1 | 22,632 | [
"\n RDKit 3D\n\n 67 71 0 0 0 0 0 0 0 0999 V2000\n 4.4956 0.9018 -1.8563 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.0832 0.4869 -1.9244 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.6772 1.1744 -3.3269 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.9221 -0.7216 -1.7376 O ... |
CHEMBL2147777::en3_A8:R;A11:R | CHEMBL2147777 | 3 | 4 | 22,633 | [
"\n RDKit 3D\n\n 60 64 0 0 0 0 0 0 0 0999 V2000\n -5.2309 -3.8445 0.9987 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.5244 -2.7258 0.7962 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.1242 -2.2112 0.6608 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.9870 -0.9012 0.3673 C ... |
CHEMBL2151205::en2_A15:R | CHEMBL2151205 | 2 | 5 | 22,637 | [
"\n RDKit 3D\n\n 58 62 0 0 0 0 0 0 0 0999 V2000\n 1.3975 1.6145 -0.2113 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.7715 1.0265 0.3270 O 0 0 0 0 0 0 0 0 0 0 0 0\n 2.9803 -0.0776 0.5022 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.0585 -0.9295 0.2890 N ... |
CHEMBL2115116::en1_A5:S;A10:R;A13:R;A14:S;A23:S;A25:S;A27:R;A30:S | CHEMBL2115116 | 1 | 1 | 22,642 | [
"\n RDKit 3D\n\n 65 68 0 0 0 0 0 0 0 0999 V2000\n -5.6697 -2.9504 1.7862 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.2124 -3.1503 1.2276 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.6636 -1.5333 0.9921 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.1311 -0.5545 1.3261 O ... |
CHEMBL2151439::en0_A3:R | CHEMBL2151439 | 0 | 2 | 22,643 | [
"\n RDKit 3D\n\n 38 41 0 0 0 0 0 0 0 0999 V2000\n 0.8887 -1.6948 -0.6724 O 0 0 0 0 0 0 0 0 0 0 0 0\n 0.8252 -0.7862 -0.0803 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.3496 -0.0113 0.1678 N 0 0 0 0 0 0 0 0 0 0 0 0\n -1.5154 -0.7182 -0.0854 C ... |
CHEMBL2153191::en0_A11:R | CHEMBL2153191 | 0 | 2 | 22,645 | [
"\n RDKit 3D\n\n 62 64 0 0 0 0 0 0 0 0999 V2000\n -1.7758 4.5458 0.8073 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.8177 3.1265 1.1751 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.6368 2.0959 1.3465 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.5131 0.5890 1.6603 S ... |
CHEMBL2151572::en1_A3:S | CHEMBL2151572 | 1 | 2 | 22,647 | [
"\n RDKit 3D\n\n 38 41 0 0 0 0 0 0 0 0999 V2000\n 0.2220 1.2275 2.2285 O 0 0 0 0 0 0 0 0 0 0 0 0\n 0.4665 0.3979 1.3050 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.5169 0.0599 0.5991 N 0 0 0 0 0 0 0 0 0 0 0 0\n -1.8090 0.1013 1.0167 C ... |
CHEMBL2153191::en1_A11:S | CHEMBL2153191 | 1 | 3 | 22,649 | [
"\n RDKit 3D\n\n 62 64 0 0 0 0 0 0 0 0999 V2000\n 0.5216 2.6466 1.1366 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.3549 2.8824 -0.1962 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.4064 1.9316 -1.1769 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.8961 0.7421 -0.8936 S ... |
CHEMBL2152922::en0_A18:R | CHEMBL2152922 | 0 | 5 | 22,652 | [
"\n RDKit 3D\n\n 63 67 0 0 0 0 0 0 0 0999 V2000\n 4.1097 0.4977 -2.6885 O 0 0 0 0 0 0 0 0 0 0 0 0\n 4.2627 -0.2239 -1.2619 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.8826 0.2655 -0.7167 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.8863 0.3431 0.7144 N ... |
CHEMBL2115116::en0_A5:R;A10:R;A13:R;A14:S;A23:S;A25:S;A27:R;A30:S | CHEMBL2115116 | 0 | 1 | 22,657 | [
"\n RDKit 3D\n\n 65 68 0 0 0 0 0 0 0 0999 V2000\n -5.4570 -0.2512 -3.1862 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.2346 0.3542 -2.4623 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.7541 -0.0197 -1.1537 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.1056 -1.0765 -0.6753 O ... |
CHEMBL2115116::en2_A5:R;A10:S;A13:R;A14:S;A23:S;A25:S;A27:R;A30:S | CHEMBL2115116 | 2 | 1 | 22,658 | [
"\n RDKit 3D\n\n 65 68 0 0 0 0 0 0 0 0999 V2000\n 4.2564 -1.4225 -3.3910 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.8783 -1.7600 -1.8437 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.2755 -0.2728 -1.3338 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.5937 0.7873 -1.7524 O ... |
CHEMBL2115116::en3_A5:S;A10:S;A13:R;A14:S;A23:S;A25:S;A27:R;A30:S | CHEMBL2115116 | 3 | 1 | 22,659 | [
"\n RDKit 3D\n\n 65 68 0 0 0 0 0 0 0 0999 V2000\n 5.6910 -1.6706 0.8420 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.4607 -2.0668 0.2113 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.6840 -0.5748 0.1403 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.1397 0.4765 0.5152 O ... |
CHEMBL2151591::en3_A10:S;A15:S;A20:R | CHEMBL2151591 | 3 | 3 | 22,660 | [
"\n RDKit 3D\n\n 78 79 0 0 0 0 0 0 0 0999 V2000\n -8.8481 -1.9612 1.8282 C 0 0 0 0 0 0 0 0 0 0 0 0\n -8.0406 -1.5599 0.7523 C 0 0 0 0 0 0 0 0 0 0 0 0\n -8.6053 -1.3822 -0.5177 C 0 0 0 0 0 0 0 0 0 0 0 0\n -9.7651 -1.9476 -0.7358 O ... |
CHEMBL2146132::en1_A2:R;A5:S;A7:S;A9:R | CHEMBL2146132 | 1 | 1 | 22,663 | [
"\n RDKit 3D\n\n 48 51 0 0 0 0 0 0 0 0999 V2000\n 4.7830 0.8947 -0.6632 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.4947 0.2566 -0.4978 N 0 0 0 0 0 0 0 0 0 0 0 0\n 2.6820 1.1656 0.4381 C 0 0 2 0 0 0 0 0 0 0 0 0\n 3.0632 0.4692 1.8113 C ... |
CHEMBL2151591::en0_A10:R;A15:R;A20:R | CHEMBL2151591 | 0 | 6 | 22,664 | [
"\n RDKit 3D\n\n 78 79 0 0 0 0 0 0 0 0999 V2000\n -9.9043 -1.6640 -1.0243 C 0 0 0 0 0 0 0 0 0 0 0 0\n -8.7900 -0.9771 -0.2604 C 0 0 0 0 0 0 0 0 0 0 0 0\n -9.1496 0.5078 0.1772 C 0 0 0 0 0 0 0 0 0 0 0 0\n -10.3411 0.9397 0.0162 O ... |
CHEMBL2110869::en0_A6:S;A9:R;A10:S;A12:R;A14:S;A15:S;A19:R;A20:S;A24:S;A26:S;A28:S;A30:S;A31:R;A33:R;A39:R;A48:R;A51:R | CHEMBL2110869 | 0 | 4 | 22,670 | [
"\n RDKit 3D\n\n119123 0 0 0 0 0 0 0 0999 V2000\n -12.1261 3.4602 -1.5992 C 0 0 0 0 0 0 0 0 0 0 0 0\n -11.9115 1.7456 -1.6171 C 0 0 0 0 0 0 0 0 0 0 0 0\n -10.4575 1.5492 -1.9213 C 0 0 0 0 0 0 0 0 0 0 0 0\n -10.0219 0.9191 -2.9083 O ... |
CHEMBL2152922::en1_A18:S | CHEMBL2152922 | 1 | 5 | 22,674 | [
"\n RDKit 3D\n\n 63 67 0 0 0 0 0 0 0 0999 V2000\n 4.4882 -1.2493 -0.8421 O 0 0 0 0 0 0 0 0 0 0 0 0\n 4.7642 -0.1063 -0.3166 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.8780 0.4716 0.8816 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.5370 0.2892 0.7773 N ... |
CHEMBL2115116::en4_A5:R;A10:R;A13:S;A14:S;A23:S;A25:S;A27:R;A30:S | CHEMBL2115116 | 4 | 1 | 22,679 | [
"\n RDKit 3D\n\n 65 68 0 0 0 0 0 0 0 0999 V2000\n 2.9604 3.0187 2.1324 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.5039 2.2083 0.9541 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.5316 0.9138 1.0071 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.8927 0.2336 1.9754 O ... |
CHEMBL2111086::en3_A1:S;A7:R;A34:S | CHEMBL2111086 | 3 | 12 | 22,680 | [
"\n RDKit 3D\n\n 87 87 0 0 0 0 0 0 0 0999 V2000\n -3.4250 -4.4146 0.4805 N 0 0 0 0 0 0 0 0 0 0 0 0\n -2.3812 -4.1357 -0.4068 C 0 0 1 0 0 0 0 0 0 0 0 0\n -3.1171 -3.2801 -1.5742 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.0966 -2.7545 -2.6522 C ... |
CHEMBL2110747::en1_A12:R;A13:R;A20:S;A33:S | CHEMBL2110747 | 1 | 13 | 22,692 | [
"\n RDKit 3D\n\n 92 92 0 0 0 0 0 0 0 0999 V2000\n 10.6820 1.9684 0.6501 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.5689 1.5536 1.5873 C 0 0 0 0 0 3 0 0 0 0 0 0\n 7.7583 1.1047 -0.0104 N 0 0 0 0 0 0 0 0 0 0 0 0\n 7.4667 2.3414 -0.5860 C ... |
CHEMBL2151591::en1_A10:S;A15:R;A20:R | CHEMBL2151591 | 1 | 7 | 22,705 | [
"\n RDKit 3D\n\n 78 79 0 0 0 0 0 0 0 0999 V2000\n 8.5461 -1.2113 1.4611 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.5401 -1.1436 0.5753 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.8691 -0.3152 -0.6501 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.2531 -0.0022 -0.9173 O ... |
CHEMBL2151591::en2_A10:R;A15:S;A20:R | CHEMBL2151591 | 2 | 8 | 22,712 | [
"\n RDKit 3D\n\n 78 79 0 0 0 0 0 0 0 0999 V2000\n -8.9816 1.8733 -1.0309 C 0 0 0 0 0 0 0 0 0 0 0 0\n -8.0212 0.4920 -0.6412 C 0 0 0 0 0 0 0 0 0 0 0 0\n -8.5679 -0.4960 -0.2343 C 0 0 0 0 0 0 0 0 0 0 0 0\n -9.8462 -0.6012 -0.0948 O ... |
CHEMBL2152999::en1_A16:R;A21:R;A26:R | CHEMBL2152999 | 1 | 8 | 22,720 | [
"\n RDKit 3D\n\n 87 88 0 0 0 0 0 0 0 0999 V2000\n -8.3645 -1.4531 -0.4092 C 0 0 0 0 0 0 0 0 0 0 0 0\n -7.1707 -0.7866 0.2208 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.8425 -1.0602 0.2793 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.4455 -2.4856 -0.1966 C ... |
CHEMBL2152999::en4_A16:S;A21:R;A26:S | CHEMBL2152999 | 4 | 5 | 22,728 | [
"\n RDKit 3D\n\n 87 88 0 0 0 0 0 0 0 0999 V2000\n -7.9346 1.6815 -1.3171 C 0 0 0 0 0 0 0 0 0 0 0 0\n -7.0367 0.3878 -0.5900 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.6217 0.6098 -0.7042 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.8389 1.6602 -1.4683 C ... |
CHEMBL2165191::en0_A4:S | CHEMBL2165191 | 0 | 4 | 22,733 | [
"\n RDKit 3D\n\n 54 57 0 0 0 0 0 0 0 0999 V2000\n 2.0092 -4.3176 -0.4973 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.0911 -3.4114 -0.3162 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.4723 -1.8777 -0.7030 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.6549 -0.8973 -0.6342 C ... |
CHEMBL2152999::en2_A16:S;A21:S;A26:R | CHEMBL2152999 | 2 | 5 | 22,737 | [
"\n RDKit 3D\n\n 87 88 0 0 0 0 0 0 0 0999 V2000\n 8.0325 -1.6647 -2.2233 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.1768 -0.8392 -1.5662 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.8593 -0.9253 -1.4165 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.4222 -2.3211 -1.7811 C ... |
CHEMBL2111086::en2_A1:R;A7:R;A34:S | CHEMBL2111086 | 2 | 12 | 22,742 | [
"\n RDKit 3D\n\n 87 87 0 0 0 0 0 0 0 0999 V2000\n 2.0802 4.7585 4.2475 N 0 0 0 0 0 0 0 0 0 0 0 0\n 2.6946 4.3287 3.0220 C 0 0 2 0 0 0 0 0 0 0 0 0\n 2.4624 3.0824 2.6188 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.6206 2.8115 1.1126 C ... |
CHEMBL2165620::en0_A10:S | CHEMBL2165620 | 0 | 2 | 22,754 | [
"\n RDKit 3D\n\n 47 49 0 0 0 0 0 0 0 0999 V2000\n 7.5046 -1.9021 -0.4401 O 0 0 0 0 0 0 0 0 0 0 0 0\n 7.0276 -1.0477 -0.1725 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.7153 0.3327 -0.0814 O 0 0 0 0 0 0 0 0 0 0 0 0\n 5.6756 -0.7169 -0.0609 C ... |
CHEMBL2158051::en4_A2:R;A7:R;A18:R;A21:R | CHEMBL2158051 | 4 | 4 | 22,756 | [
"\n RDKit 3D\n\n 84 87 0 0 0 0 0 0 0 0999 V2000\n 3.2913 -3.6741 0.9624 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.1783 -2.6021 1.7471 N 0 0 0 0 0 0 0 0 0 0 0 0\n 2.0555 -1.5997 1.3340 C 0 0 2 0 0 0 0 0 0 0 0 0\n 0.8367 -2.4391 1.4001 C ... |
CHEMBL2165191::en1_A4:R | CHEMBL2165191 | 1 | 6 | 22,760 | [
"\n RDKit 3D\n\n 54 57 0 0 0 0 0 0 0 0999 V2000\n 0.3032 -5.6817 1.5363 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.0111 -4.5184 1.1693 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.9809 -3.4151 0.6242 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.7248 -2.2063 0.1876 C ... |
CHEMBL2159122::en1_A10:S;A24:R | CHEMBL2159122 | 1 | 7 | 22,766 | [
"\n RDKit 3D\n\n 77 80 0 0 0 0 0 0 0 0999 V2000\n -2.9368 5.9816 -3.9505 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.7524 4.8185 -3.3652 O 0 0 0 0 0 0 0 0 0 0 0 0\n -3.3630 4.2461 -2.3425 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.0388 4.2692 -1.7093 C ... |
CHEMBL2159122::en3_A10:S;A24:S | CHEMBL2159122 | 3 | 6 | 22,773 | [
"\n RDKit 3D\n\n 77 80 0 0 0 0 0 0 0 0999 V2000\n -4.0565 6.9832 -2.3928 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.8613 6.6003 -1.4414 O 0 0 0 0 0 0 0 0 0 0 0 0\n -2.7125 5.6694 -0.7543 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.5497 4.5878 -0.7977 C ... |
CHEMBL216981::en0_A2:S | CHEMBL216981 | 0 | 4 | 22,779 | [
"\n RDKit 3D\n\n 52 54 0 0 0 0 0 0 0 0999 V2000\n -5.5436 3.0948 0.3639 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.0582 2.6214 -0.0690 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.4370 1.5574 0.5256 C 0 0 2 0 0 0 0 0 0 0 0 0\n -1.9689 1.3942 0.0858 N ... |
CHEMBL2165620::en1_A10:R | CHEMBL2165620 | 1 | 3 | 22,783 | [
"\n RDKit 3D\n\n 47 49 0 0 0 0 0 0 0 0999 V2000\n 7.3879 -0.0209 1.0705 O 0 0 0 0 0 0 0 0 0 0 0 0\n 6.6971 -1.1150 0.9685 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.0786 -2.1881 1.0579 O 0 0 0 0 0 0 0 0 0 0 0 0\n 5.3966 -0.7456 0.5766 C ... |
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