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 |
|---|---|---|---|---|---|
CHEMBL1234521::en1_A2:R;A5:S;A18:R;A20:R;A24:S;A29:S;A30:S;A32:S | CHEMBL1234521 | 1 | 4 | 4,428 | [
"\n RDKit 3D\n\n 81 83 0 0 0 0 0 0 0 0999 V2000\n -1.4380 -1.9096 -3.4114 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.1971 -1.2236 -2.8146 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.9984 -1.1982 -1.5624 C 0 0 1 0 0 0 0 0 0 0 0 0\n -3.9151 -2.3654 -1.8532 C ... |
CHEMBL1234354::en0_A17:S;A20:S | CHEMBL1234354 | 0 | 1 | 4,432 | [
"\n RDKit 3D\n\n 58 61 0 0 0 0 0 0 0 0999 V2000\n 6.2609 4.6458 0.7958 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.4546 3.1783 1.5134 O 0 0 0 0 0 0 0 0 0 0 0 0\n 5.5028 2.5215 1.2284 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.6222 1.2312 1.8553 C ... |
CHEMBL1232510::en2_A2:S;A6:S;A11:S;A13:R;A15:R;A17:S;A20:S;A24:S;A26:R;A31:S;A35:R;A37:R;A58:R | CHEMBL1232510 | 2 | 5 | 4,433 | [
"\n RDKit 3D\n\n125129 0 0 0 0 0 0 0 0999 V2000\n 1.0171 -5.8498 -0.1782 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.6194 -4.9020 0.7941 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.1345 -3.2819 0.3810 C 0 0 2 0 0 0 0 0 0 0 0 0\n -0.0086 -3.4247 -0.3601 O ... |
CHEMBL1234391::en2_A2:R;A4:S;A27:R;A29:S;A31:R;A33:S;A37:S | CHEMBL1234391 | 2 | 1 | 4,438 | [
"\n RDKit 3D\n\n 70 75 0 0 0 0 0 0 0 0999 V2000\n 6.1006 -0.6803 2.7000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.6954 -0.2058 1.6819 O 0 0 0 0 0 0 0 0 0 0 0 0\n 6.2276 -0.4859 0.4394 C 0 0 2 0 0 0 0 0 0 0 0 0\n 7.1452 0.0888 -0.6861 C ... |
CHEMBL1234391::en4_A2:R;A4:R;A27:S;A29:S;A31:R;A33:S;A37:S | CHEMBL1234391 | 4 | 1 | 4,439 | [
"\n RDKit 3D\n\n 70 75 0 0 0 0 0 0 0 0999 V2000\n 6.4959 -2.4733 -0.0940 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.2906 -1.5389 0.7894 O 0 0 0 0 0 0 0 0 0 0 0 0\n 5.7808 -0.2406 0.0681 C 0 0 2 0 0 0 0 0 0 0 0 0\n 6.3731 1.0025 0.7371 C ... |
CHEMBL1236183::en4_A4:R;A6:R;A8:S | CHEMBL1236183 | 4 | 2 | 4,440 | [
"\n RDKit 3D\n\n 24 23 0 0 0 0 0 0 0 0999 V2000\n 1.3853 0.7837 -2.1705 O 0 0 0 0 0 0 0 0 0 0 0 0\n 1.5793 0.1612 -0.9452 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.4654 1.0802 0.0949 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.6616 0.3806 1.3266 O ... |
CHEMBL1208572::en2_A2:S;A5:R;A7:S;A9:R;A11:R;A13:R;A14:R;A22:R;A24:S;A26:S;A29:S;A31:S;A34:R;A36:S;A39:S;A43:R;A48:S;A51:S | CHEMBL1208572 | 2 | 8 | 4,442 | [
"\n RDKit 3D\n\n123127 0 0 0 0 0 0 0 0999 V2000\n -3.0405 0.8663 -1.8957 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.1684 0.8117 -0.4929 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.0515 -0.0540 -0.3610 C 0 0 2 0 0 0 0 0 0 0 0 0\n -1.5926 -1.4541 -0.1205 C ... |
CHEMBL1234354::en1_A17:R;A20:R | CHEMBL1234354 | 1 | 1 | 4,450 | [
"\n RDKit 3D\n\n 58 61 0 0 0 0 0 0 0 0999 V2000\n 7.6205 2.5339 -0.8734 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.5668 2.4671 -1.5951 O 0 0 0 0 0 0 0 0 0 0 0 0\n 5.5361 1.9282 -1.2663 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.4701 1.9672 -2.0621 C ... |
CHEMBL1236180::en0_A3:S;A12:R;A26:R;A29:R;A31:R | CHEMBL1236180 | 0 | 1 | 4,451 | [
"\n RDKit 3D\n\n 56 59 0 0 0 0 0 0 0 0999 V2000\n 2.1320 -3.3283 -0.1894 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.8666 -2.5598 -0.9514 N 0 0 0 0 0 0 0 0 0 0 0 0\n 4.3109 -2.6186 -1.1282 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.7180 -0.9824 -0.7112 C ... |
CHEMBL1236183::en2_A4:R;A6:S;A8:R | CHEMBL1236183 | 2 | 2 | 4,452 | [
"\n RDKit 3D\n\n 24 23 0 0 0 0 0 0 0 0999 V2000\n -1.2258 1.5497 -1.3680 O 0 0 0 0 0 0 0 0 0 0 0 0\n -1.3949 0.3813 -0.6069 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.1341 0.6577 0.7028 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.9860 1.9178 1.2427 O ... |
CHEMBL1215923::en0_A23:S;A25:R;A28:R;A30:S;A32:S;A50:S;A52:R;A55:R;A57:S;A59:S | CHEMBL1215923 | 0 | 18 | 4,454 | [
"\n RDKit 3D\n\n116121 0 0 0 0 0 0 0 0999 V2000\n -9.4211 -0.8309 4.8219 O 0 0 0 0 0 0 0 0 0 0 0 0\n -8.9686 -0.2190 4.1189 C 0 0 0 0 0 0 0 0 0 0 0 0\n -9.7586 0.5528 3.2158 O 0 0 0 0 0 0 0 0 0 0 0 0\n -7.4369 0.4532 3.9355 C ... |
CHEMBL1215923::en2_A23:S;A25:S;A28:R;A30:S;A32:S;A50:S;A52:R;A55:R;A57:S;A59:S | CHEMBL1215923 | 2 | 15 | 4,472 | [
"\n RDKit 3D\n\n116121 0 0 0 0 0 0 0 0999 V2000\n 8.5119 2.9252 1.8583 O 0 0 0 0 0 0 0 0 0 0 0 0\n 9.1692 3.0004 0.9350 C 0 0 0 0 0 0 0 0 0 0 0 0\n 10.4004 2.7482 0.6233 O 0 0 0 0 0 0 0 0 0 0 0 0\n 8.7027 4.0399 -0.1729 C ... |
CHEMBL1236183::en3_A4:S;A6:S;A8:R | CHEMBL1236183 | 3 | 2 | 4,487 | [
"\n RDKit 3D\n\n 24 23 0 0 0 0 0 0 0 0999 V2000\n 1.9724 1.3539 -1.9656 O 0 0 0 0 0 0 0 0 0 0 0 0\n 1.8724 0.7105 -0.7520 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.9383 0.1180 -0.0157 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.8208 -0.0442 1.3547 O ... |
CHEMBL1236315::en1_A3:S;A5:S | CHEMBL1236315 | 1 | 1 | 4,489 | [
"\n RDKit 3D\n\n 16 15 0 0 0 0 0 0 0 0999 V2000\n 2.0653 -0.1938 -1.7171 O 0 0 0 0 0 0 0 0 0 0 0 0\n 1.7885 -0.2298 -0.4825 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.4747 0.7405 0.3995 O 0 0 0 0 0 0 0 0 0 0 0 0\n 0.6204 -0.6282 0.0900 C ... |
CHEMBL1207444::en1_A2:S;A3:R;A5:S;A7:S;A14:R;A15:S;A17:S;A19:S;A22:S;A24:S;A27:R;A29:S;A31:R;A32:R;A34:R;A37:R;A40:S;A43:S;A45:R;A48:R;A51:S;A57:R;A59:S | CHEMBL1207444 | 1 | 8 | 4,490 | [
"\n RDKit 3D\n\n137143 0 0 0 0 0 0 0 0999 V2000\n 7.0955 0.5232 3.9280 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.1438 -0.6309 2.9999 O 0 0 0 0 0 0 0 0 0 0 0 0\n 7.4853 0.0942 1.7056 C 0 0 1 0 0 0 0 0 0 0 0 0\n 8.9804 -0.4537 1.3174 C ... |
CHEMBL1236469::en0_A1:R | CHEMBL1236469 | 0 | 3 | 4,498 | [
"\n RDKit 3D\n\n 24 24 0 0 0 0 0 0 0 0999 V2000\n -1.9570 -1.1860 -0.7414 N 0 0 0 0 0 0 0 0 0 0 0 0\n -1.9069 0.0269 -0.3273 C 0 0 2 0 0 0 0 0 0 0 0 0\n -1.0539 0.5356 0.9428 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.4953 0.3750 0.6321 C ... |
CHEMBL1236315::en0_A3:R;A5:S | CHEMBL1236315 | 0 | 2 | 4,501 | [
"\n RDKit 3D\n\n 16 15 0 0 0 0 0 0 0 0999 V2000\n -2.4630 -1.6144 0.5486 O 0 0 0 0 0 0 0 0 0 0 0 0\n -1.9034 -0.7306 0.4618 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.5512 0.5087 -0.0792 O 0 0 0 0 0 0 0 0 0 0 0 0\n -0.3507 -0.1412 0.7692 C ... |
CHEMBL1233940::en1_A7:R;A24:R;A27:S;A38:R;A46:S | CHEMBL1233940 | 1 | 9 | 4,503 | [
"\n RDKit 3D\n\n 96101 0 0 0 0 0 0 0 0999 V2000\n 2.1737 -3.9828 -3.7923 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.6223 -3.7277 -3.1540 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.6840 -4.6252 -3.3249 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.2024 -2.2830 -3.8856 C ... |
CHEMBL1214185::en1_A2:R;A6:S;A8:R;A10:R;A12:S;A16:S;A18:S;A21:S;A23:R;A25:R;A27:R;A30:S;A34:S;A36:S;A40:S;A51:R;A53:S;A55:S | CHEMBL1214185 | 1 | 3 | 4,512 | [
"\n RDKit 3D\n\n134136 0 0 0 0 0 0 0 0999 V2000\n 2.2126 -2.8487 2.0184 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.1085 -2.9456 0.8342 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.3831 -3.2933 -0.3710 C 0 0 1 0 0 0 0 0 0 0 0 0\n 1.4602 -2.3738 -0.7332 O ... |
CHEMBL1234391::en3_A2:S;A4:S;A27:R;A29:S;A31:R;A33:S;A37:S | CHEMBL1234391 | 3 | 1 | 4,515 | [
"\n RDKit 3D\n\n 70 75 0 0 0 0 0 0 0 0999 V2000\n -7.2257 -2.4032 0.8779 C 0 0 0 0 0 0 0 0 0 0 0 0\n -6.9199 -1.2714 1.3784 O 0 0 0 0 0 0 0 0 0 0 0 0\n -6.3583 -0.2187 0.3774 C 0 0 1 0 0 0 0 0 0 0 0 0\n -6.7235 1.1732 0.7081 C ... |
CHEMBL1234521::en4_A2:S;A5:S;A18:S;A20:R;A24:S;A29:S;A30:S;A32:S | CHEMBL1234521 | 4 | 5 | 4,516 | [
"\n RDKit 3D\n\n 81 83 0 0 0 0 0 0 0 0999 V2000\n 0.7908 -0.4835 2.7223 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.5616 -0.8285 1.5524 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.4635 -1.5456 0.9964 C 0 0 2 0 0 0 0 0 0 0 0 0\n 0.2323 -2.9974 1.2095 C ... |
CHEMBL1236282::en0_A8:S;A10:S | CHEMBL1236282 | 0 | 3 | 4,521 | [
"\n RDKit 3D\n\n 36 36 0 0 0 0 0 0 0 0999 V2000\n 5.4199 0.8702 -0.6188 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.6668 -0.0345 0.9332 S 0 0 0 0 0 0 0 0 0 0 0 0\n 5.2002 -1.1471 1.1388 O 0 0 0 0 0 0 0 0 0 0 0 0\n 4.8655 1.0869 2.0069 O ... |
CHEMBL1233940::en2_A7:S;A24:S;A27:S;A38:R;A46:S | CHEMBL1233940 | 2 | 8 | 4,524 | [
"\n RDKit 3D\n\n 96101 0 0 0 0 0 0 0 0999 V2000\n 0.4194 4.4933 1.5446 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.8178 3.7973 2.2302 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.7551 5.1812 2.4162 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.4684 3.2589 3.5536 C ... |
CHEMBL1236282::en1_A8:R;A10:S | CHEMBL1236282 | 1 | 2 | 4,532 | [
"\n RDKit 3D\n\n 36 36 0 0 0 0 0 0 0 0999 V2000\n -5.0868 -0.5065 -1.3829 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.3245 -0.8832 -1.9507 S 0 0 0 0 0 0 0 0 0 0 0 0\n -3.0686 -2.0547 -2.2468 O 0 0 0 0 0 0 0 0 0 0 0 0\n -3.0396 0.2480 -3.0234 O ... |
CHEMBL1236282::en2_A8:S;A10:R | CHEMBL1236282 | 2 | 2 | 4,534 | [
"\n RDKit 3D\n\n 36 36 0 0 0 0 0 0 0 0999 V2000\n 4.1944 0.9926 -2.3500 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.5345 1.2112 -2.5249 S 0 0 0 0 0 0 0 0 0 0 0 0\n 2.4000 2.8409 -2.3196 O 0 0 0 0 0 0 0 0 0 0 0 0\n 2.2495 0.8395 -3.7984 O ... |
CHEMBL1234521::en0_A2:S;A5:S;A18:R;A20:R;A24:S;A29:S;A30:S;A32:S | CHEMBL1234521 | 0 | 5 | 4,536 | [
"\n RDKit 3D\n\n 81 83 0 0 0 0 0 0 0 0999 V2000\n -5.4072 2.6612 1.4058 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.2641 2.0530 0.8271 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.2304 1.2302 1.2645 C 0 0 2 0 0 0 0 0 0 0 0 0\n -2.7902 1.4625 2.7318 C ... |
CHEMBL1207444::en4_A2:S;A3:R;A5:R;A7:S;A14:S;A15:S;A17:S;A19:R;A22:S;A24:R;A27:S;A29:S;A31:S;A32:S;A34:R;A37:S;A40:R;A43:R;A45:R;A48:S;A51:R;A57:S;A59:R | CHEMBL1207444 | 4 | 6 | 4,541 | [
"\n RDKit 3D\n\n137143 0 0 0 0 0 0 0 0999 V2000\n 7.8488 -1.3741 -3.9189 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.1164 -0.6663 -3.1110 O 0 0 0 0 0 0 0 0 0 0 0 0\n 7.7206 0.0416 -1.9326 C 0 0 1 0 0 0 0 0 0 0 0 0\n 8.8552 1.1070 -2.2029 C ... |
CHEMBL1236469::en1_A1:S | CHEMBL1236469 | 1 | 2 | 4,547 | [
"\n RDKit 3D\n\n 24 24 0 0 0 0 0 0 0 0999 V2000\n -2.0932 -1.8042 -0.1151 N 0 0 0 0 0 0 0 0 0 0 0 0\n -2.3325 -0.6046 0.1601 C 0 0 1 0 0 0 0 0 0 0 0 0\n -1.4760 0.2281 1.3096 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.0753 0.1948 0.9957 C ... |
CHEMBL1236282::en3_A8:R;A10:R | CHEMBL1236282 | 3 | 2 | 4,549 | [
"\n RDKit 3D\n\n 36 36 0 0 0 0 0 0 0 0999 V2000\n 5.3789 0.8874 -0.0368 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.6422 -0.9272 -0.0663 S 0 0 0 0 0 0 0 0 0 0 0 0\n 5.0939 -1.5202 1.0397 O 0 0 0 0 0 0 0 0 0 0 0 0\n 4.9685 -1.2475 -1.4052 O ... |
CHEMBL1236315::en2_A3:R;A5:R | CHEMBL1236315 | 2 | 1 | 4,551 | [
"\n RDKit 3D\n\n 16 15 0 0 0 0 0 0 0 0999 V2000\n -2.9146 -0.4215 0.0278 O 0 0 0 0 0 0 0 0 0 0 0 0\n -1.9533 0.1331 -0.2056 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.0553 1.6652 -0.3051 O 0 0 0 0 0 0 0 0 0 0 0 0\n -0.4437 -0.1767 -0.5693 C ... |
CHEMBL1233940::en0_A7:S;A24:R;A27:S;A38:R;A46:S | CHEMBL1233940 | 0 | 8 | 4,552 | [
"\n RDKit 3D\n\n 96101 0 0 0 0 0 0 0 0999 V2000\n 4.0707 2.7543 -0.6374 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.0018 3.0986 0.3116 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.5463 4.3338 1.3225 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.0573 3.9204 -0.5970 C ... |
CHEMBL1236524::en2_A7:S;A9:S;A12:S;A14:R | CHEMBL1236524 | 2 | 1 | 4,560 | [
"\n RDKit 3D\n\n 34 36 0 0 0 0 0 0 0 0999 V2000\n 5.3036 0.1819 -0.9195 N 0 0 0 0 0 0 0 0 0 0 0 0\n 4.2605 0.4404 -0.1901 C 0 0 0 0 0 3 0 0 0 0 0 0\n 4.3907 1.7713 0.5184 N 0 0 0 0 0 0 0 0 0 0 0 0\n 3.3766 2.2340 1.0794 C ... |
CHEMBL1236475::en3_A3:S;A8:S;A10:R;A13:R;A15:S | CHEMBL1236475 | 3 | 1 | 4,561 | [
"\n RDKit 3D\n\n 33 34 0 0 0 0 0 0 0 0999 V2000\n 0.9060 -2.4003 0.9425 O 0 0 0 0 0 0 0 0 0 0 0 0\n 1.5492 -1.5855 0.6781 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.9348 -1.2375 0.7430 N 0 0 0 0 0 0 0 0 0 0 0 0\n 3.8393 -0.2480 0.1638 C ... |
CHEMBL1236180::en4_A3:S;A12:R;A26:S;A29:R;A31:R | CHEMBL1236180 | 4 | 1 | 4,562 | [
"\n RDKit 3D\n\n 56 59 0 0 0 0 0 0 0 0999 V2000\n -3.5518 -3.2746 1.4334 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.6269 -2.6658 0.6760 N 0 0 0 0 0 0 0 0 0 0 0 0\n -2.7178 -2.8647 -0.7136 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.5649 -1.0600 0.9410 C ... |
CHEMBL1214185::en4_A2:R;A6:S;A8:R;A10:R;A12:S;A16:R;A18:S;A21:R;A23:S;A25:S;A27:R;A30:R;A34:R;A36:R;A40:S;A51:R;A53:S;A55:R | CHEMBL1214185 | 4 | 2 | 4,563 | [
"\n RDKit 3D\n\n134136 0 0 0 0 0 0 0 0999 V2000\n 1.5348 -5.9781 -0.7645 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.5262 -5.0154 -1.0651 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.2350 -3.4474 -0.4064 C 0 0 1 0 0 0 0 0 0 0 0 0\n 0.9166 -3.3398 -0.1255 O ... |
CHEMBL1236475::en1_A3:S;A8:R;A10:R;A13:R;A15:S | CHEMBL1236475 | 1 | 1 | 4,565 | [
"\n RDKit 3D\n\n 33 34 0 0 0 0 0 0 0 0999 V2000\n -1.5292 1.6551 2.2423 O 0 0 0 0 0 0 0 0 0 0 0 0\n -1.7129 0.7050 1.4168 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.8841 0.2886 1.3525 N 0 0 0 0 0 0 0 0 0 0 0 0\n -3.3154 -0.5228 0.2559 C ... |
CHEMBL1236180::en1_A3:R;A12:R;A26:R;A29:R;A31:R | CHEMBL1236180 | 1 | 1 | 4,566 | [
"\n RDKit 3D\n\n 56 59 0 0 0 0 0 0 0 0999 V2000\n -2.8164 1.9792 -2.3247 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.3536 0.4456 -1.8105 N 0 0 0 0 0 0 0 0 0 0 0 0\n -3.0340 -0.3588 -2.5569 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.1564 0.4430 -0.3909 C ... |
CHEMBL1214185::en2_A2:R;A6:R;A8:R;A10:S;A12:R;A16:R;A18:R;A21:S;A23:S;A25:R;A27:S;A30:S;A34:S;A36:R;A40:S;A51:R;A53:S;A55:S | CHEMBL1214185 | 2 | 2 | 4,567 | [
"\n RDKit 3D\n\n134136 0 0 0 0 0 0 0 0999 V2000\n 2.0613 -6.1460 -2.6331 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.4926 -5.4574 -1.4793 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.2051 -3.8755 -1.3429 C 0 0 1 0 0 0 0 0 0 0 0 0\n 1.5114 -3.0775 -0.4743 O ... |
CHEMBL1236682::en0_A25:S | CHEMBL1236682 | 0 | 4 | 4,569 | [
"\n RDKit 3D\n\n 51 53 0 0 0 0 0 0 0 0999 V2000\n 0.5146 -4.1095 -2.3798 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.3852 -2.9729 -1.8704 O 0 0 0 0 0 0 0 0 0 0 0 0\n -0.8667 -2.3695 -1.5965 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.8885 -3.2418 -1.6195 C ... |
CHEMBL1236475::en0_A3:R;A8:R;A10:R;A13:R;A15:S | CHEMBL1236475 | 0 | 1 | 4,573 | [
"\n RDKit 3D\n\n 33 34 0 0 0 0 0 0 0 0999 V2000\n 1.5908 -0.8597 2.6030 O 0 0 0 0 0 0 0 0 0 0 0 0\n 1.7873 -0.9130 1.5052 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.0454 -0.7032 0.8934 N 0 0 0 0 0 0 0 0 0 0 0 0\n 3.4606 -0.2425 -0.4288 C ... |
CHEMBL1207444::en0_A2:R;A3:R;A5:R;A7:R;A14:S;A15:S;A17:S;A19:R;A22:S;A24:S;A27:R;A29:S;A31:S;A32:S;A34:R;A37:R;A40:R;A43:R;A45:S;A48:R;A51:R;A57:R;A59:S | CHEMBL1207444 | 0 | 6 | 4,574 | [
"\n RDKit 3D\n\n137143 0 0 0 0 0 0 0 0999 V2000\n 3.7271 1.5747 -2.6132 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.4351 0.2757 -1.8808 O 0 0 0 0 0 0 0 0 0 0 0 0\n 5.1302 0.7581 -0.6673 C 0 0 2 0 0 0 0 0 0 0 0 0\n 6.4976 1.5690 -0.8188 C ... |
CHEMBL1236524::en0_A7:S;A9:R;A12:S;A14:R | CHEMBL1236524 | 0 | 1 | 4,580 | [
"\n RDKit 3D\n\n 34 36 0 0 0 0 0 0 0 0999 V2000\n 4.7366 1.0853 0.9707 N 0 0 0 0 0 0 0 0 0 0 0 0\n 3.4627 0.8898 0.9559 C 0 0 0 0 0 3 0 0 0 0 0 0\n 2.8367 2.1600 1.4232 N 0 0 0 0 0 0 0 0 0 0 0 0\n 1.6014 2.1809 1.2649 C ... |
CHEMBL1236524::en1_A7:R;A9:R;A12:S;A14:R | CHEMBL1236524 | 1 | 1 | 4,581 | [
"\n RDKit 3D\n\n 34 36 0 0 0 0 0 0 0 0999 V2000\n 5.2267 0.3851 -0.7557 N 0 0 0 0 0 0 0 0 0 0 0 0\n 4.1145 -0.4407 -0.5041 C 0 0 0 0 0 3 0 0 0 0 0 0\n 4.1340 -1.5507 -0.5832 N 0 0 0 0 0 0 0 0 0 0 0 0\n 3.0763 -2.2331 -0.3786 C ... |
CHEMBL1236395::en0_A2:S;A4:R;A6:S;A8:R;A11:R;A13:S;A15:S;A17:R;A19:R;A21:S | CHEMBL1236395 | 0 | 1 | 4,582 | [
"\n RDKit 3D\n\n 45 46 0 0 0 0 0 0 0 0999 V2000\n 3.2520 -0.9464 3.1148 O 0 0 0 0 0 0 0 0 0 0 0 0\n 2.1846 -1.1686 2.4314 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.1960 0.1399 1.3358 C 0 0 2 0 0 0 0 0 0 0 0 0\n 1.3493 -0.3258 0.3679 O ... |
CHEMBL1236475::en2_A3:R;A8:S;A10:R;A13:R;A15:S | CHEMBL1236475 | 2 | 1 | 4,583 | [
"\n RDKit 3D\n\n 33 34 0 0 0 0 0 0 0 0999 V2000\n 1.5096 -2.5492 0.1499 O 0 0 0 0 0 0 0 0 0 0 0 0\n 1.8745 -1.5730 0.1130 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.1933 -0.9222 0.1990 N 0 0 0 0 0 0 0 0 0 0 0 0\n 3.7572 0.3988 0.1009 C ... |
CHEMBL1236475::en4_A3:R;A8:R;A10:S;A13:R;A15:S | CHEMBL1236475 | 4 | 1 | 4,584 | [
"\n RDKit 3D\n\n 33 34 0 0 0 0 0 0 0 0999 V2000\n 0.9415 -1.3263 2.2295 O 0 0 0 0 0 0 0 0 0 0 0 0\n 1.4691 -1.1706 1.2434 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.8354 -0.8652 1.0206 N 0 0 0 0 0 0 0 0 0 0 0 0\n 3.5592 -0.4927 -0.2138 C ... |
CHEMBL1236524::en4_A7:S;A9:R;A12:R;A14:R | CHEMBL1236524 | 4 | 1 | 4,585 | [
"\n RDKit 3D\n\n 34 36 0 0 0 0 0 0 0 0999 V2000\n 5.1774 -0.4680 -0.4919 N 0 0 0 0 0 0 0 0 0 0 0 0\n 4.0853 0.0030 -0.2414 C 0 0 0 0 0 3 0 0 0 0 0 0\n 4.1124 1.5230 -0.5037 N 0 0 0 0 0 0 0 0 0 0 0 0\n 3.0468 2.1482 -0.4412 C ... |
CHEMBL1236524::en3_A7:R;A9:S;A12:S;A14:R | CHEMBL1236524 | 3 | 1 | 4,586 | [
"\n RDKit 3D\n\n 34 36 0 0 0 0 0 0 0 0999 V2000\n 5.1218 0.6001 -1.4008 N 0 0 0 0 0 0 0 0 0 0 0 0\n 4.0908 -0.3685 -1.1265 C 0 0 0 0 0 3 0 0 0 0 0 0\n 4.1604 -1.3973 -1.5877 N 0 0 0 0 0 0 0 0 0 0 0 0\n 3.1522 -2.1899 -1.4918 C ... |
CHEMBL1214185::en3_A2:R;A6:R;A8:S;A10:R;A12:R;A16:R;A18:S;A21:S;A23:S;A25:R;A27:S;A30:R;A34:R;A36:S;A40:S;A51:S;A53:S;A55:S | CHEMBL1214185 | 3 | 2 | 4,587 | [
"\n RDKit 3D\n\n134136 0 0 0 0 0 0 0 0999 V2000\n 1.2832 -5.1996 -3.2189 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.5455 -4.9006 -1.6833 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.8466 -3.1742 -1.6433 C 0 0 1 0 0 0 0 0 0 0 0 0\n 0.6587 -2.5501 -1.6107 O ... |
CHEMBL1236180::en3_A3:R;A12:S;A26:R;A29:R;A31:R | CHEMBL1236180 | 3 | 1 | 4,589 | [
"\n RDKit 3D\n\n 56 59 0 0 0 0 0 0 0 0999 V2000\n -3.6034 -2.1665 0.3830 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.9448 -1.9450 -0.7769 N 0 0 0 0 0 0 0 0 0 0 0 0\n -3.6699 -2.2489 -1.9035 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.5186 -0.3493 -0.8790 C ... |
CHEMBL1236682::en1_A25:R | CHEMBL1236682 | 1 | 5 | 4,590 | [
"\n RDKit 3D\n\n 51 53 0 0 0 0 0 0 0 0999 V2000\n -0.5852 -5.6744 -0.4181 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.1481 -4.5349 -0.0315 O 0 0 0 0 0 0 0 0 0 0 0 0\n -1.1144 -3.4317 0.2214 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.3707 -3.7986 0.3544 C ... |
CHEMBL1236180::en2_A3:S;A12:S;A26:R;A29:R;A31:R | CHEMBL1236180 | 2 | 1 | 4,595 | [
"\n RDKit 3D\n\n 56 59 0 0 0 0 0 0 0 0999 V2000\n 2.5920 -3.1260 -0.0352 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.6587 -1.9604 0.5622 N 0 0 0 0 0 0 0 0 0 0 0 0\n 3.8012 -1.5220 1.4636 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.6010 -0.7936 -0.5207 C ... |
CHEMBL1207444::en3_A2:S;A3:R;A5:S;A7:R;A14:S;A15:R;A17:S;A19:S;A22:R;A24:S;A27:S;A29:R;A31:S;A32:R;A34:R;A37:S;A40:S;A43:R;A45:R;A48:S;A51:R;A57:S;A59:R | CHEMBL1207444 | 3 | 7 | 4,596 | [
"\n RDKit 3D\n\n137143 0 0 0 0 0 0 0 0999 V2000\n 4.6099 -2.3496 -1.9501 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.8644 -1.7602 -1.8832 O 0 0 0 0 0 0 0 0 0 0 0 0\n 6.5572 -1.4345 -0.6439 C 0 0 1 0 0 0 0 0 0 0 0 0\n 8.1239 -1.1948 -0.9372 C ... |
CHEMBL1234521::en2_A2:S;A5:R;A18:R;A20:R;A24:S;A29:S;A30:S;A32:S | CHEMBL1234521 | 2 | 4 | 4,603 | [
"\n RDKit 3D\n\n 81 83 0 0 0 0 0 0 0 0999 V2000\n -0.1832 -1.4709 -4.0296 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.5405 -2.0726 -2.7512 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.1822 -1.0155 -1.6801 C 0 0 2 0 0 0 0 0 0 0 0 0\n -1.0685 0.4244 -2.0652 C ... |
CHEMBL1232653::en1_A15:R;A17:S;A19:R;A23:S;A27:R;A32:S;A34:S;A45:R;A47:S | CHEMBL1232653 | 1 | 20 | 4,607 | [
"\n RDKit 3D\n\n 86 91 0 0 0 0 0 0 0 0999 V2000\n -7.0343 -0.0733 -4.7034 C 0 0 0 0 0 0 0 0 0 0 0 0\n -6.6566 -0.4306 -3.1404 C 0 0 0 0 0 0 0 0 0 0 0 0\n -7.6381 -0.4841 -2.2565 C 0 0 0 0 0 3 0 0 0 0 0 0\n -7.3024 -0.6667 -0.8860 C ... |
CHEMBL1235872::en1_A6:R;A8:R;A16:S;A18:R;A25:S;A31:S;A37:S;A43:R;A49:R | CHEMBL1235872 | 1 | 4 | 4,627 | [
"\n RDKit 3D\n\n 77 78 0 0 0 0 0 0 0 0999 V2000\n 4.1375 3.2306 -3.4371 O 0 0 0 0 0 1 0 0 0 0 0 0\n 3.3270 3.5931 -2.3808 S 0 0 0 0 0 0 0 0 0 0 0 0\n 3.1377 5.2065 -2.3502 O 0 0 0 0 0 1 0 0 0 0 0 0\n 3.9066 3.2542 -0.9894 O ... |
CHEMBL1236670::en1_A3:S;A24:R;A28:R | CHEMBL1236670 | 1 | 1 | 4,631 | [
"\n RDKit 3D\n\n 73 75 0 0 0 0 0 0 0 0999 V2000\n 5.5079 1.1327 -0.1379 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.2196 0.4970 -0.4368 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.0202 -0.5007 -0.9937 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.1083 -1.6415 -1.1956 C ... |
CHEMBL1236670::en3_A3:S;A24:S;A28:R | CHEMBL1236670 | 3 | 1 | 4,632 | [
"\n RDKit 3D\n\n 73 75 0 0 0 0 0 0 0 0999 V2000\n 5.5776 -0.7685 0.3101 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.2135 -0.8396 0.0596 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.7912 0.0544 -1.0349 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.6650 0.7613 -2.0681 C ... |
CHEMBL1236670::en4_A3:R;A24:R;A28:S | CHEMBL1236670 | 4 | 1 | 4,633 | [
"\n RDKit 3D\n\n 73 75 0 0 0 0 0 0 0 0999 V2000\n 2.3995 -0.9483 -4.9445 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.3378 -1.3174 -3.3559 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.2436 -0.7235 -2.4579 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.6656 -0.1052 -2.7424 C ... |
CHEMBL1207444::en2_A2:S;A3:S;A5:S;A7:S;A14:R;A15:R;A17:R;A19:R;A22:R;A24:R;A27:R;A29:S;A31:R;A32:S;A34:S;A37:R;A40:S;A43:R;A45:S;A48:R;A51:R;A57:S;A59:S | CHEMBL1207444 | 2 | 6 | 4,634 | [
"\n RDKit 3D\n\n137143 0 0 0 0 0 0 0 0999 V2000\n 2.0235 1.5833 1.2900 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.5616 0.2282 0.7253 O 0 0 0 0 0 0 0 0 0 0 0 0\n 3.9856 0.3969 0.4721 C 0 0 1 0 0 0 0 0 0 0 0 0\n 4.8936 0.0163 1.7233 C ... |
CHEMBL1236670::en2_A3:R;A24:S;A28:R | CHEMBL1236670 | 2 | 1 | 4,640 | [
"\n RDKit 3D\n\n 73 75 0 0 0 0 0 0 0 0999 V2000\n 4.8362 -1.3471 1.0370 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.6005 -0.8172 -0.1275 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.4891 0.2796 -0.7091 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.8879 0.7441 -0.2126 C ... |
CHEMBL1236670::en0_A3:R;A24:R;A28:R | CHEMBL1236670 | 0 | 1 | 4,641 | [
"\n RDKit 3D\n\n 73 75 0 0 0 0 0 0 0 0999 V2000\n 4.9946 -0.9509 1.8342 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.7630 -1.1373 1.2244 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.5904 -0.2482 0.0578 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.6650 0.5387 -0.7056 C ... |
CHEMBL1234613::en3_A6:R;A8:S;A10:S;A13:R;A17:R;A22:S;A24:S;A35:R;A37:S;A39:R;A41:S | CHEMBL1234613 | 3 | 7 | 4,642 | [
"\n RDKit 3D\n\n 71 76 0 0 0 0 0 0 0 0999 V2000\n -7.7462 -2.9023 -3.0037 N 0 0 0 0 0 0 0 0 0 0 0 0\n -7.9322 -2.0018 -2.1413 C 0 0 0 0 0 0 0 0 0 0 0 0\n -8.9308 -1.1535 -2.2864 O 0 0 0 0 0 0 0 0 0 0 0 0\n -6.7922 -1.4785 -1.1397 C ... |
CHEMBL1232510::en4_A2:R;A6:S;A11:S;A13:R;A15:R;A17:R;A20:S;A24:R;A26:S;A31:R;A35:S;A37:S;A58:S | CHEMBL1232510 | 4 | 5 | 4,649 | [
"\n RDKit 3D\n\n125129 0 0 0 0 0 0 0 0999 V2000\n 0.1373 5.5560 -0.7208 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.1544 4.3841 0.4934 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.0089 3.1187 0.0872 C 0 0 1 0 0 0 0 0 0 0 0 0\n -0.8855 2.9693 -0.9782 O ... |
CHEMBL1215923::en4_A23:S;A25:R;A28:S;A30:S;A32:S;A50:S;A52:R;A55:R;A57:S;A59:S | CHEMBL1215923 | 4 | 20 | 4,654 | [
"\n RDKit 3D\n\n116121 0 0 0 0 0 0 0 0999 V2000\n -6.8015 4.6015 -3.5816 O 0 0 0 0 0 0 0 0 0 0 0 0\n -7.7176 4.5550 -2.8356 C 0 0 0 0 0 0 0 0 0 0 0 0\n -8.8795 5.0015 -3.4054 O 0 0 0 0 0 0 0 0 0 0 0 0\n -7.7077 4.6426 -1.3398 C ... |
CHEMBL1237046::en0_A3:S;A18:R;A32:R;A35:R;A37:R | CHEMBL1237046 | 0 | 1 | 4,674 | [
"\n RDKit 3D\n\n 71 75 0 0 0 0 0 0 0 0999 V2000\n -1.0418 -2.9340 -0.5967 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.6530 -1.7291 -0.2769 N 0 0 0 0 0 0 0 0 0 0 0 0\n -0.0166 -1.3344 1.0257 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.1397 -0.9139 -1.4271 C ... |
CHEMBL1233940::en4_A7:S;A24:R;A27:R;A38:R;A46:S | CHEMBL1233940 | 4 | 14 | 4,675 | [
"\n RDKit 3D\n\n 96101 0 0 0 0 0 0 0 0999 V2000\n 3.1824 -3.3626 -4.5531 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.6736 -3.5189 -2.9758 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.2256 -3.2253 -2.8461 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.2468 -4.5696 -2.2538 C ... |
CHEMBL1232510::en1_A2:S;A6:R;A11:R;A13:R;A15:S;A17:R;A20:S;A24:S;A26:S;A31:R;A35:R;A37:R;A58:S | CHEMBL1232510 | 1 | 5 | 4,689 | [
"\n RDKit 3D\n\n125129 0 0 0 0 0 0 0 0999 V2000\n 1.0813 -5.5103 -0.2773 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.3347 -4.4441 0.0029 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.3409 -3.7584 1.4562 C 0 0 2 0 0 0 0 0 0 0 0 0\n -0.7881 -3.0833 1.7524 O ... |
CHEMBL1237021::en1_A2:S;A3:S;A6:R;A8:S;A13:R;A18:S | CHEMBL1237021 | 1 | 5 | 4,694 | [
"\n RDKit 3D\n\n 71 77 0 0 0 0 0 0 0 0999 V2000\n -4.3036 -1.6028 -1.3032 O 0 0 0 0 0 0 0 0 0 0 0 0\n -4.4690 -1.0807 -0.2732 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.7099 -0.1997 0.1886 C 0 0 1 0 0 0 0 0 0 0 0 0\n -7.1355 -0.4542 0.1049 C ... |
CHEMBL1234613::en4_A8:R;A10:R;A17:R;A22:S;A24:S;A35:R;A37:S;A39:R;A41:S | CHEMBL1234613 | 4 | 10 | 4,699 | [
"\n RDKit 3D\n\n 71 75 0 0 0 0 0 0 0 0999 V2000\n -5.9017 1.8682 -2.2245 N 0 0 0 0 0 0 0 0 0 0 0 0\n -7.0054 1.0613 -2.1314 C 0 0 0 0 0 0 0 0 0 0 0 0\n -7.9313 1.6394 -2.7897 O 0 0 0 0 0 0 0 0 0 0 0 0\n -7.0265 0.0332 -1.2354 C ... |
CHEMBL1232653::en4_A15:S;A17:S;A19:S;A23:S;A27:R;A32:S;A34:S;A45:R;A47:S | CHEMBL1232653 | 4 | 20 | 4,709 | [
"\n RDKit 3D\n\n 86 91 0 0 0 0 0 0 0 0999 V2000\n -8.4436 2.9990 -1.1828 C 0 0 0 0 0 0 0 0 0 0 0 0\n -7.3799 1.9021 -0.3888 C 0 0 0 0 0 0 0 0 0 0 0 0\n -7.6546 1.5577 0.8215 C 0 0 0 0 0 3 0 0 0 0 0 0\n -6.6696 0.6703 1.4785 C ... |
CHEMBL1236395::en3_A2:R;A4:S;A6:S;A8:R;A11:R;A13:S;A15:S;A17:R;A19:R;A21:S | CHEMBL1236395 | 3 | 1 | 4,729 | [
"\n RDKit 3D\n\n 45 46 0 0 0 0 0 0 0 0999 V2000\n 4.6381 1.6105 1.6827 O 0 0 0 0 0 0 0 0 0 0 0 0\n 3.4790 1.5326 1.1462 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.9825 0.4041 0.6207 C 0 0 1 0 0 0 0 0 0 0 0 0\n 1.7450 0.6001 0.1567 O ... |
CHEMBL1237046::en3_A3:R;A18:S;A32:R;A35:R;A37:R | CHEMBL1237046 | 3 | 2 | 4,730 | [
"\n RDKit 3D\n\n 71 75 0 0 0 0 0 0 0 0999 V2000\n -0.0122 2.9915 -1.6791 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.3959 1.5785 -2.3044 N 0 0 0 0 0 0 0 0 0 0 0 0\n -0.1394 1.7803 -3.6426 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.3959 0.5186 -1.5541 C ... |
CHEMBL1234613::en0_A8:R;A10:R;A17:R;A22:S;A24:S;A35:R;A37:S;A39:R;A41:S | CHEMBL1234613 | 0 | 7 | 4,732 | [
"\n RDKit 3D\n\n 71 75 0 0 0 0 0 0 0 0999 V2000\n 4.2268 0.3202 3.2440 N 0 0 0 0 0 0 0 0 0 0 0 0\n 5.2872 0.9150 2.9237 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.9450 1.9431 3.5707 O 0 0 0 0 0 0 0 0 0 0 0 0\n 5.7200 0.9713 1.4326 C ... |
CHEMBL1237046::en2_A3:S;A18:S;A32:R;A35:R;A37:R | CHEMBL1237046 | 2 | 1 | 4,739 | [
"\n RDKit 3D\n\n 71 75 0 0 0 0 0 0 0 0999 V2000\n -0.9369 1.6147 -4.7901 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.8412 0.4663 -3.5929 N 0 0 0 0 0 0 0 0 0 0 0 0\n -0.3350 -0.6137 -4.0350 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.1373 1.1632 -2.3783 C ... |
CHEMBL1237046::en1_A3:R;A18:R;A32:R;A35:R;A37:R | CHEMBL1237046 | 1 | 1 | 4,740 | [
"\n RDKit 3D\n\n 71 75 0 0 0 0 0 0 0 0999 V2000\n -1.3931 -2.4263 2.8786 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.8703 -2.7843 1.6086 N 0 0 0 0 0 0 0 0 0 0 0 0\n 0.1046 -3.6595 1.4839 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.3776 -1.3636 0.9440 C ... |
CHEMBL1237::en0_A5:S;A7:R;A25:R | CHEMBL1237 | 0 | 3 | 4,741 | [
"\n RDKit 3D\n\n 60 61 0 0 0 0 0 0 0 0999 V2000\n -2.6269 5.4523 -1.1377 N 0 0 0 0 0 0 0 0 0 0 0 0\n -3.1068 3.9145 -1.0563 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.9630 3.0973 -1.2058 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.4261 1.6353 -1.1969 C ... |
CHEMBL1236395::en4_A2:S;A4:R;A6:R;A8:R;A11:R;A13:S;A15:S;A17:R;A19:R;A21:S | CHEMBL1236395 | 4 | 2 | 4,744 | [
"\n RDKit 3D\n\n 45 46 0 0 0 0 0 0 0 0999 V2000\n -2.2772 -0.9120 3.3197 O 0 0 0 0 0 0 0 0 0 0 0 0\n -2.7306 -1.9744 2.4745 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.8313 -1.1537 1.0585 C 0 0 2 0 0 0 0 0 0 0 0 0\n -1.4506 -0.7871 0.6438 O ... |
CHEMBL1237049::en3_A8:R;A12:S;A16:R;A21:S | CHEMBL1237049 | 3 | 5 | 4,746 | [
"\n RDKit 3D\n\n 54 57 0 0 0 0 0 0 0 0999 V2000\n -7.8483 -3.4926 -0.3780 C 0 0 0 0 0 0 0 0 0 0 0 0\n -6.6365 -2.7042 -0.1784 C 0 0 0 0 0 0 0 0 0 0 0 0\n -6.6542 -1.2853 -0.8787 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.5279 -0.4162 -0.8093 C ... |
CHEMBL1235872::en2_A6:S;A8:S;A16:S;A18:R;A25:S;A31:S;A37:S;A43:R;A49:R | CHEMBL1235872 | 2 | 4 | 4,751 | [
"\n RDKit 3D\n\n 77 78 0 0 0 0 0 0 0 0999 V2000\n 7.1548 3.0128 -2.3547 O 0 0 0 0 0 1 0 0 0 0 0 0\n 6.4549 1.9820 -1.4255 S 0 0 0 0 0 0 0 0 0 0 0 0\n 6.5331 2.3301 -0.0206 O 0 0 0 0 0 1 0 0 0 0 0 0\n 6.8521 0.6609 -1.8303 O ... |
CHEMBL1237049::en1_A8:R;A12:R;A16:R;A21:S | CHEMBL1237049 | 1 | 6 | 4,755 | [
"\n RDKit 3D\n\n 54 57 0 0 0 0 0 0 0 0999 V2000\n 5.2085 3.8269 1.7558 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.6486 2.3486 1.4307 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.2967 2.4392 1.3753 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.7779 1.2137 0.9965 C ... |
CHEMBL1237049::en4_A8:S;A12:R;A16:S;A21:S | CHEMBL1237049 | 4 | 5 | 4,761 | [
"\n RDKit 3D\n\n 54 57 0 0 0 0 0 0 0 0999 V2000\n 6.1411 -3.2773 -1.4298 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.3710 -2.3229 -0.9006 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.9637 -0.9939 -0.2893 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.2612 0.0228 0.1302 C ... |
CHEMBL1237::en4_A5:S;A7:R;A25:S | CHEMBL1237 | 4 | 3 | 4,766 | [
"\n RDKit 3D\n\n 60 61 0 0 0 0 0 0 0 0999 V2000\n -0.7594 4.9705 -0.7407 N 0 0 0 0 0 0 0 0 0 0 0 0\n -2.0436 4.3697 -0.9661 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.7985 4.1285 0.2601 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.1991 2.8152 0.9280 C ... |
CHEMBL1237049::en2_A8:S;A12:S;A16:R;A21:S | CHEMBL1237049 | 2 | 5 | 4,769 | [
"\n RDKit 3D\n\n 54 57 0 0 0 0 0 0 0 0999 V2000\n 8.1686 1.8970 1.0364 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.9540 1.0911 0.7168 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.9376 2.1177 0.2835 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.8155 1.5396 -0.1214 C ... |
CHEMBL1235872::en0_A6:S;A8:R;A16:S;A18:R;A25:S;A31:S;A37:S;A43:R;A49:R | CHEMBL1235872 | 0 | 4 | 4,774 | [
"\n RDKit 3D\n\n 77 78 0 0 0 0 0 0 0 0999 V2000\n 5.2633 -2.4389 0.1451 O 0 0 0 0 0 1 0 0 0 0 0 0\n 4.9522 -1.9036 1.4090 S 0 0 0 0 0 0 0 0 0 0 0 0\n 5.7923 -0.6165 1.8551 O 0 0 0 0 0 1 0 0 0 0 0 0\n 5.0951 -2.7910 2.5836 O ... |
CHEMBL1237049::en0_A8:S;A12:R;A16:R;A21:S | CHEMBL1237049 | 0 | 5 | 4,778 | [
"\n RDKit 3D\n\n 54 57 0 0 0 0 0 0 0 0999 V2000\n 8.3426 1.3633 0.4669 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.0201 0.6711 0.4592 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.7596 -0.4693 0.5156 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.5455 -0.9642 0.3772 C ... |
CHEMBL1236395::en2_A2:S;A4:S;A6:S;A8:R;A11:R;A13:S;A15:S;A17:R;A19:R;A21:S | CHEMBL1236395 | 2 | 2 | 4,783 | [
"\n RDKit 3D\n\n 45 46 0 0 0 0 0 0 0 0999 V2000\n -3.2547 -3.0204 -1.1903 O 0 0 0 0 0 0 0 0 0 0 0 0\n -2.6305 -2.7022 0.0996 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.6215 -0.9498 0.1140 C 0 0 2 0 0 0 0 0 0 0 0 0\n -1.6426 -0.5048 1.1128 O ... |
CHEMBL1240705::en0_A6:R | CHEMBL1240705 | 0 | 1 | 4,785 | [
"\n RDKit 3D\n\n 18 19 0 0 0 0 0 0 0 0999 V2000\n 1.9585 -1.3764 -1.9133 O 0 0 0 0 0 0 0 0 0 0 0 0\n 2.0059 -0.6487 -1.0454 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.1358 0.2320 -0.6532 O 0 0 0 0 0 0 0 0 0 0 0 0\n 0.9006 0.0990 -0.4542 C ... |
CHEMBL1240705::en1_A6:S | CHEMBL1240705 | 1 | 1 | 4,786 | [
"\n RDKit 3D\n\n 18 19 0 0 0 0 0 0 0 0999 V2000\n 2.9505 -0.6553 1.0682 O 0 0 0 0 0 0 0 0 0 0 0 0\n 2.2719 -0.1307 0.5848 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.5969 1.3330 0.2147 O 0 0 0 0 0 0 0 0 0 0 0 0\n 1.0259 -0.3467 0.1726 C ... |
CHEMBL1232510::en3_A2:S;A6:S;A11:R;A13:S;A15:R;A17:S;A20:R;A24:R;A26:R;A31:R;A35:S;A37:S;A58:R | CHEMBL1232510 | 3 | 5 | 4,787 | [
"\n RDKit 3D\n\n125129 0 0 0 0 0 0 0 0999 V2000\n -0.9614 -3.5297 -2.8609 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.7831 -2.4930 -1.8669 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.2367 -2.4608 -0.7108 C 0 0 2 0 0 0 0 0 0 0 0 0\n -0.2465 -1.9828 0.5067 O ... |
CHEMBL1237::en3_A5:R;A7:S;A25:R | CHEMBL1237 | 3 | 4 | 4,792 | [
"\n RDKit 3D\n\n 60 61 0 0 0 0 0 0 0 0999 V2000\n -3.9168 3.8208 -1.1407 N 0 0 0 0 0 0 0 0 0 0 0 0\n -3.4547 3.9673 0.3273 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.9080 4.1029 0.4987 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.2406 2.7195 0.0698 C ... |
CHEMBL1237125::en4_A6:S;A8:S;A19:S;A21:S | CHEMBL1237125 | 4 | 1 | 4,796 | [
"\n RDKit 3D\n\n 36 38 0 0 0 0 0 0 0 0999 V2000\n 3.5096 0.3520 2.2403 O 0 0 0 0 0 0 0 0 0 0 0 0\n 4.1830 0.2925 1.0224 P 0 0 0 0 0 0 0 0 0 0 0 0\n 5.6768 1.1191 0.9910 O 0 0 0 0 0 0 0 0 0 0 0 0\n 4.4636 -0.9207 0.2102 O ... |
CHEMBL1237021::en2_A2:R;A3:R;A6:S;A8:S;A13:R;A18:S | CHEMBL1237021 | 2 | 5 | 4,797 | [
"\n RDKit 3D\n\n 71 77 0 0 0 0 0 0 0 0999 V2000\n -3.7267 0.1859 -2.3888 O 0 0 0 0 0 0 0 0 0 0 0 0\n -4.2734 0.0410 -1.2630 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.7476 0.3057 -1.1034 C 0 0 2 0 0 0 0 0 0 0 0 0\n -6.3533 1.5462 -1.6225 C ... |
CHEMBL1235872::en3_A6:R;A8:S;A16:S;A18:R;A25:S;A31:S;A37:S;A43:R;A49:R | CHEMBL1235872 | 3 | 3 | 4,802 | [
"\n RDKit 3D\n\n 77 78 0 0 0 0 0 0 0 0999 V2000\n 3.8066 -2.3369 -1.1833 O 0 0 0 0 0 1 0 0 0 0 0 0\n 2.5953 -3.1072 -1.1072 S 0 0 0 0 0 0 0 0 0 0 0 0\n 1.7816 -2.6004 -2.2233 O 0 0 0 0 0 1 0 0 0 0 0 0\n 2.8815 -4.4718 -0.9954 O ... |
CHEMBL1237::en2_A5:S;A7:S;A25:R | CHEMBL1237 | 2 | 5 | 4,805 | [
"\n RDKit 3D\n\n 60 61 0 0 0 0 0 0 0 0999 V2000\n -4.8521 4.9229 -0.0940 N 0 0 0 0 0 0 0 0 0 0 0 0\n -4.8303 3.6060 0.9362 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.4450 3.1221 1.0118 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.9625 2.5044 -0.3470 C ... |
CHEMBL1237::en1_A5:R;A7:R;A25:R | CHEMBL1237 | 1 | 4 | 4,810 | [
"\n RDKit 3D\n\n 60 61 0 0 0 0 0 0 0 0999 V2000\n -2.2030 -4.3135 -1.3242 N 0 0 0 0 0 0 0 0 0 0 0 0\n -2.4325 -3.6076 -2.3334 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.0906 -2.0951 -1.8980 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.0728 -1.0414 -1.3603 C ... |
CHEMBL1237212::en0_A5:R;A6:R;A7:R;A10:S | CHEMBL1237212 | 0 | 1 | 4,814 | [
"\n RDKit 3D\n\n 20 22 0 0 0 0 0 0 0 0999 V2000\n -3.0474 -1.3810 -1.0232 O 0 0 0 0 0 0 0 0 0 0 0 0\n -2.3420 -0.7311 -0.3700 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.7732 0.7939 -0.2369 O 0 0 0 0 0 0 0 0 0 0 0 0\n -1.6734 1.6384 0.1345 C ... |
CHEMBL1237119::en2_A5:S;A9:S;A10:R;A24:R;A26:S | CHEMBL1237119 | 2 | 4 | 4,815 | [
"\n RDKit 3D\n\n 62 64 0 0 0 0 0 0 0 0999 V2000\n -8.9836 -1.0416 0.0274 C 0 0 0 0 0 0 0 0 0 0 0 0\n -7.7580 -0.2261 0.1293 C 0 0 0 0 0 0 0 0 0 0 0 0\n -6.3911 -0.6559 -0.2277 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.1702 0.3257 -0.2485 C ... |
CHEMBL1232510::en0_A2:R;A6:R;A11:S;A13:R;A15:S;A17:S;A20:R;A24:R;A26:S;A31:R;A35:R;A37:R;A58:R | CHEMBL1232510 | 0 | 5 | 4,819 | [
"\n RDKit 3D\n\n125129 0 0 0 0 0 0 0 0999 V2000\n -0.9663 -6.0194 0.4027 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.4719 -5.5181 0.3919 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.4137 -3.8878 -0.2220 C 0 0 1 0 0 0 0 0 0 0 0 0\n -0.4455 -3.1866 0.5562 O ... |
CHEMBL1235872::en4_A6:S;A8:R;A16:R;A18:R;A25:S;A31:S;A37:S;A43:R;A49:R | CHEMBL1235872 | 4 | 4 | 4,824 | [
"\n RDKit 3D\n\n 77 78 0 0 0 0 0 0 0 0999 V2000\n -1.8275 4.4368 1.4014 O 0 0 0 0 0 1 0 0 0 0 0 0\n -2.2468 3.5819 0.3657 S 0 0 0 0 0 0 0 0 0 0 0 0\n -1.4967 3.7319 -0.8750 O 0 0 0 0 0 1 0 0 0 0 0 0\n -3.4405 4.5959 -0.0476 O ... |
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