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 |
|---|---|---|---|---|---|
CHEMBL1512::en4_A4:R;A6:R;A7:R;A9:S;A17:R;A19:R;A20:R;A23:S;A25:S | CHEMBL1512 | 4 | 1 | 7,073 | [
"\n RDKit 3D\n\n 62 66 0 0 0 0 0 0 0 0999 V2000\n -2.9550 1.4947 -2.5016 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.5432 0.5593 -1.2372 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.9174 0.3156 -1.6515 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.5537 1.5644 -0.0987 O ... |
CHEMBL1519::en1_A5:R;A15:R;A20:S;A25:S;A30:S | CHEMBL1519 | 1 | 4 | 7,074 | [
"\n RDKit 3D\n\n 65 67 0 0 0 0 0 0 0 0999 V2000\n 4.1348 3.0452 2.4821 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.7281 2.5707 2.5645 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.3726 2.3236 1.2671 O 0 0 0 0 0 0 0 0 0 0 0 0\n 1.7994 1.1431 1.1563 C ... |
CHEMBL1517::en4_A3:S;A12:R;A26:S;A29:S;A30:S;A32:S | CHEMBL1517 | 4 | 1 | 7,078 | [
"\n RDKit 3D\n\n 57 60 0 0 0 0 0 0 0 0999 V2000\n -2.7883 0.0476 -1.9550 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.2645 -1.3061 -1.0845 N 0 0 0 0 0 0 0 0 0 0 0 0\n -2.8614 -2.2890 -1.6301 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.2632 -1.0644 0.3574 C ... |
CHEMBL152452::en0_A4:S;A5:R;A6:R;A8:R;A13:S;A19:S | CHEMBL152452 | 0 | 1 | 7,079 | [
"\n RDKit 3D\n\n 40 40 0 0 0 0 0 0 0 0999 V2000\n -2.0219 2.4139 -2.4658 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.4792 1.9333 -0.9496 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.3408 2.9975 -0.0920 O 0 0 0 0 0 0 0 0 0 0 0 0\n -1.0570 0.8132 -0.7444 N ... |
CHEMBL1501::en1_A7:S;A13:R;A15:R;A16:S;A18:S;A26:S;A28:S;A30:R;A33:R | CHEMBL1501 | 1 | 1 | 7,080 | [
"\n RDKit 3D\n\n 67 71 0 0 0 0 0 0 0 0999 V2000\n -5.7027 2.5353 2.7901 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.0198 1.3964 1.8900 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.1441 1.6590 0.6967 O 0 0 0 0 0 0 0 0 0 0 0 0\n -4.1511 0.6361 2.4885 O ... |
CHEMBL1501::en2_A7:R;A13:S;A15:R;A16:S;A18:S;A26:S;A28:S;A30:R;A33:R | CHEMBL1501 | 2 | 1 | 7,081 | [
"\n RDKit 3D\n\n 67 71 0 0 0 0 0 0 0 0999 V2000\n 6.2874 3.0604 0.7700 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.6604 1.6320 0.4060 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.8556 0.7329 0.8151 O 0 0 0 0 0 0 0 0 0 0 0 0\n 4.9061 2.1029 -0.5899 O ... |
CHEMBL1501::en0_A7:R;A13:R;A15:R;A16:S;A18:S;A26:S;A28:S;A30:R;A33:R | CHEMBL1501 | 0 | 1 | 7,082 | [
"\n RDKit 3D\n\n 67 71 0 0 0 0 0 0 0 0999 V2000\n 4.8647 0.7084 -4.2575 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.8922 0.3486 -2.6613 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.8082 0.1779 -1.9627 O 0 0 0 0 0 0 0 0 0 0 0 0\n 3.8027 0.9234 -2.1988 O ... |
CHEMBL15245::en4_A4:R;A5:R;A7:S;A21:R;A24:S | CHEMBL15245 | 4 | 1 | 7,083 | [
"\n RDKit 3D\n\n 52 56 0 0 0 0 0 0 0 0999 V2000\n -2.3764 -3.3056 -0.6028 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.3380 -2.1762 -1.0081 O 0 0 0 0 0 0 0 0 0 0 0 0\n -2.8306 -1.0010 -0.2196 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.3205 -1.2805 0.8115 O ... |
CHEMBL1504::en2_A4:R;A6:S;A7:S;A16:S;A18:S;A20:R;A23:S;A25:S | CHEMBL1504 | 2 | 1 | 7,084 | [
"\n RDKit 3D\n\n 62 66 0 0 0 0 0 0 0 0999 V2000\n 3.2439 2.4200 -1.4428 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.2705 1.1181 -1.3545 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.4377 1.4261 -2.6181 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.0286 0.0277 -1.2900 O ... |
CHEMBL1519::en0_A5:S;A15:R;A20:S;A25:S;A30:S | CHEMBL1519 | 0 | 7 | 7,085 | [
"\n RDKit 3D\n\n 65 67 0 0 0 0 0 0 0 0999 V2000\n -0.7504 3.0904 2.3641 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.7862 1.8675 2.4185 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.1071 1.7534 1.0720 O 0 0 0 0 0 0 0 0 0 0 0 0\n -1.2470 0.8271 0.4389 C ... |
CHEMBL1533::en2_A2:R;A6:S;A7:S;A15:R;A16:R;A20:S | CHEMBL1533 | 2 | 1 | 7,092 | [
"\n RDKit 3D\n\n 53 56 0 0 0 0 0 0 0 0999 V2000\n -1.7865 1.4759 -3.0434 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.0982 1.0324 -1.8365 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.7007 1.0141 -0.5452 C 0 0 2 0 0 0 0 0 0 0 0 0\n -3.9472 0.5404 -0.7450 O ... |
CHEMBL1501::en4_A7:R;A13:R;A15:S;A16:S;A18:S;A26:S;A28:S;A30:R;A33:R | CHEMBL1501 | 4 | 1 | 7,093 | [
"\n RDKit 3D\n\n 67 71 0 0 0 0 0 0 0 0999 V2000\n 5.3796 3.8214 0.4346 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.2982 2.7503 0.8957 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.1947 3.3395 1.0471 O 0 0 0 0 0 0 0 0 0 0 0 0\n 4.7961 1.6544 1.0576 O ... |
CHEMBL1534::en0_A15:S;A17:S;A19:R | CHEMBL1534 | 0 | 2 | 7,094 | [
"\n RDKit 3D\n\n 47 49 0 0 0 0 0 0 0 0999 V2000\n -5.7503 -1.2120 -0.7510 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.2354 -1.0961 -0.3318 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.8786 0.2432 0.3813 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.4596 0.5178 0.6848 C ... |
CHEMBL1501::en3_A7:S;A13:S;A15:R;A16:S;A18:S;A26:S;A28:S;A30:R;A33:R | CHEMBL1501 | 3 | 1 | 7,096 | [
"\n RDKit 3D\n\n 67 71 0 0 0 0 0 0 0 0999 V2000\n 5.7850 2.8769 0.0409 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.2196 1.3290 0.1005 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.5492 0.5966 0.7663 O 0 0 0 0 0 0 0 0 0 0 0 0\n 4.3533 1.4761 -0.8280 O ... |
CHEMBL1512::en2_A4:R;A6:S;A7:S;A9:S;A17:R;A19:R;A20:R;A23:S;A25:S | CHEMBL1512 | 2 | 1 | 7,097 | [
"\n RDKit 3D\n\n 62 66 0 0 0 0 0 0 0 0999 V2000\n 1.8043 2.3766 -1.8905 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.7530 1.3911 -0.7984 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.0315 2.4043 -0.4095 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.2762 0.3315 -1.3774 O ... |
CHEMBL154::en0_A8:S | CHEMBL154 | 0 | 1 | 7,098 | [
"\n RDKit 3D\n\n 31 32 0 0 0 0 0 0 0 0999 V2000\n -5.5488 -0.3392 0.1126 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.7434 0.2426 -0.7070 O 0 0 0 0 0 0 0 0 0 0 0 0\n -3.3496 0.4322 -0.6560 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.6201 1.2042 -1.6239 C ... |
CHEMBL1497::en0_A7:R;A12:R;A15:R;A16:S;A25:S;A27:S;A29:R;A32:S | CHEMBL1497 | 0 | 1 | 7,099 | [
"\n RDKit 3D\n\n 71 74 0 0 0 0 0 0 0 0999 V2000\n 5.2103 1.9258 3.1349 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.7651 1.3007 1.8776 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.4138 2.1103 1.5998 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.9566 1.6868 0.2210 C ... |
CHEMBL154::en1_A8:R | CHEMBL154 | 1 | 2 | 7,100 | [
"\n RDKit 3D\n\n 31 32 0 0 0 0 0 0 0 0999 V2000\n 5.4158 -0.0525 0.0644 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.4000 0.1564 0.9395 O 0 0 0 0 0 0 0 0 0 0 0 0\n 3.1706 0.1577 0.4449 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.9792 -0.4911 -0.7965 C ... |
CHEMBL1534::en1_A15:R;A17:S;A19:R | CHEMBL1534 | 1 | 2 | 7,102 | [
"\n RDKit 3D\n\n 47 49 0 0 0 0 0 0 0 0999 V2000\n -4.6387 2.9095 -0.9626 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.4996 1.7085 -0.5086 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.8074 0.6191 -0.2564 C 0 0 0 0 0 3 0 0 0 0 0 0\n -2.7524 -0.3746 0.0751 C ... |
CHEMBL1541::en2_A10:S;A27:R | CHEMBL1541 | 2 | 2 | 7,104 | [
"\n RDKit 3D\n\n 45 47 0 0 0 0 0 0 0 0999 V2000\n -7.4375 1.0889 0.1668 C 0 0 0 0 0 0 0 0 0 0 0 0\n -6.4278 -0.0674 0.3175 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.9869 0.3262 0.0515 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.0617 -0.7497 -0.2109 C ... |
CHEMBL1534::en3_A15:R;A17:R;A19:R | CHEMBL1534 | 3 | 1 | 7,106 | [
"\n RDKit 3D\n\n 47 49 0 0 0 0 0 0 0 0999 V2000\n -4.9663 -2.4210 0.2229 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.7085 -1.7080 0.1365 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.8569 -0.1321 0.0450 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.6888 0.7028 -0.1404 C ... |
CHEMBL15245::en3_A4:S;A5:S;A7:R;A21:R;A24:S | CHEMBL15245 | 3 | 1 | 7,107 | [
"\n RDKit 3D\n\n 52 56 0 0 0 0 0 0 0 0999 V2000\n -3.1723 3.3417 0.8096 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.0681 1.7292 0.7911 O 0 0 0 0 0 0 0 0 0 0 0 0\n -3.1177 1.4717 -0.4627 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.1826 2.1463 -1.4330 O ... |
CHEMBL1512::en0_A4:R;A6:R;A7:S;A9:S;A17:R;A19:R;A20:R;A23:S;A25:S | CHEMBL1512 | 0 | 1 | 7,108 | [
"\n RDKit 3D\n\n 62 66 0 0 0 0 0 0 0 0999 V2000\n -5.0244 -1.0477 0.9464 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.5194 -0.8410 1.4806 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.4119 -0.5010 2.9934 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.4466 -1.5903 1.0240 O ... |
CHEMBL1534::en2_A15:S;A17:R;A19:R | CHEMBL1534 | 2 | 2 | 7,109 | [
"\n RDKit 3D\n\n 47 49 0 0 0 0 0 0 0 0999 V2000\n -5.4738 -1.9841 -0.1692 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.1287 -1.3807 0.0495 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.9258 -0.0221 -0.6975 C 0 0 0 0 0 3 0 0 0 0 0 0\n -2.6658 0.7014 -0.6155 C ... |
CHEMBL1541::en4_A10:S;A27:S | CHEMBL1541 | 4 | 2 | 7,111 | [
"\n RDKit 3D\n\n 45 47 0 0 0 0 0 0 0 0999 V2000\n 5.1267 3.4078 1.6845 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.8772 2.5247 0.6981 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.8243 1.7810 0.5901 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.7616 0.9648 -0.5167 C ... |
CHEMBL1512::en3_A4:S;A6:S;A7:S;A9:S;A17:R;A19:R;A20:R;A23:S;A25:S | CHEMBL1512 | 3 | 1 | 7,113 | [
"\n RDKit 3D\n\n 62 66 0 0 0 0 0 0 0 0999 V2000\n -5.3267 -0.0916 -1.9487 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.7382 -0.0388 -1.9669 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.3036 0.2648 -3.4451 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.3053 1.3581 -1.2792 O ... |
CHEMBL1534::en4_A15:S;A17:S;A19:S | CHEMBL1534 | 4 | 2 | 7,114 | [
"\n RDKit 3D\n\n 47 49 0 0 0 0 0 0 0 0999 V2000\n -5.1935 -2.4105 -0.2818 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.9138 -1.7106 -0.0720 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.0028 -0.1440 -0.2952 C 0 0 0 0 0 3 0 0 0 0 0 0\n -2.8120 0.6773 -0.2016 C ... |
CHEMBL1512::en1_A4:S;A6:R;A7:S;A9:S;A17:R;A19:R;A20:R;A23:S;A25:S | CHEMBL1512 | 1 | 1 | 7,116 | [
"\n RDKit 3D\n\n 62 66 0 0 0 0 0 0 0 0999 V2000\n -2.2496 3.3370 -0.7237 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.7447 1.9464 0.1382 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.1510 2.4464 0.5632 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.8511 1.8352 1.3021 O ... |
CHEMBL1509::en1_A1:S;A8:R;A10:R;A11:S;A12:S;A13:S;A15:S;A16:R;A22:R;A26:R | CHEMBL1509 | 1 | 1 | 7,117 | [
"\n RDKit 3D\n\n 57 63 0 0 0 0 0 0 0 0999 V2000\n 2.8625 -0.0086 -1.8036 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.5354 -0.3165 -0.2223 C 0 0 1 0 0 0 0 0 0 0 0 0\n 3.1760 -1.3735 0.3987 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.7802 -1.3887 0.4697 C ... |
CHEMBL15413::en1_A2:R;A31:R | CHEMBL15413 | 1 | 3 | 7,118 | [
"\n RDKit 3D\n\n 50 52 0 0 0 0 0 0 0 0999 V2000\n -3.7076 2.4330 0.7610 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.1727 1.1241 1.6331 O 0 0 0 0 0 0 0 0 0 0 0 0\n -2.0294 0.7089 1.1169 C 0 0 1 0 0 0 0 0 0 0 0 0\n -2.1147 0.0540 -0.1754 N ... |
CHEMBL152452::en4_A4:S;A5:R;A6:S;A8:R;A13:S;A19:S | CHEMBL152452 | 4 | 1 | 7,121 | [
"\n RDKit 3D\n\n 40 40 0 0 0 0 0 0 0 0999 V2000\n -1.4692 -4.0008 0.3929 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.6912 -2.8669 -0.1491 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.1795 -2.5216 -1.2408 O 0 0 0 0 0 0 0 0 0 0 0 0\n -1.1994 -1.6217 0.5910 N ... |
CHEMBL1543::en2_A1:R;A7:R | CHEMBL1543 | 2 | 3 | 7,122 | [
"\n RDKit 3D\n\n 37 36 0 0 0 0 0 0 0 0999 V2000\n 4.4388 2.0267 -0.6670 N 0 0 0 0 0 0 0 0 0 0 0 0\n 4.6428 0.3919 -0.7206 C 0 0 2 0 0 0 0 0 0 0 0 0\n 3.3220 -0.0025 -1.1460 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.2639 0.3884 -0.2232 C ... |
CHEMBL1531::en1_A2:S;A6:R;A7:S;A16:R;A17:R;A21:S | CHEMBL1531 | 1 | 1 | 7,125 | [
"\n RDKit 3D\n\n 52 55 0 0 0 0 0 0 0 0999 V2000\n -5.4476 0.8299 1.0865 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.3137 0.6360 0.6087 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.0929 0.9475 -0.2376 C 0 0 1 0 0 0 0 0 0 0 0 0\n -3.3317 0.5582 -1.5756 O ... |
CHEMBL1531::en2_A2:R;A6:S;A7:S;A16:R;A17:R;A21:S | CHEMBL1531 | 2 | 1 | 7,126 | [
"\n RDKit 3D\n\n 52 55 0 0 0 0 0 0 0 0999 V2000\n -2.0861 0.9221 -3.6629 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.3578 0.4295 -2.4550 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.8691 0.2551 -1.1611 C 0 0 2 0 0 0 0 0 0 0 0 0\n -3.9977 -0.4879 -1.3458 O ... |
CHEMBL15245::en2_A4:R;A5:S;A7:R;A21:R;A24:S | CHEMBL15245 | 2 | 1 | 7,127 | [
"\n RDKit 3D\n\n 52 56 0 0 0 0 0 0 0 0999 V2000\n -3.1292 3.6193 -0.8760 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.9146 2.0369 -0.4848 O 0 0 0 0 0 0 0 0 0 0 0 0\n -2.8852 1.9115 0.8005 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.7470 2.6589 1.6974 O ... |
CHEMBL1519::en3_A5:R;A15:S;A20:S;A25:S;A30:S | CHEMBL1519 | 3 | 3 | 7,128 | [
"\n RDKit 3D\n\n 65 67 0 0 0 0 0 0 0 0999 V2000\n 1.5405 4.4822 0.7164 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.8865 3.4336 0.7431 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.5944 2.2747 0.5231 O 0 0 0 0 0 0 0 0 0 0 0 0\n 2.2981 1.8791 -0.7123 C ... |
CHEMBL15413::en2_A2:S;A31:S | CHEMBL15413 | 2 | 2 | 7,131 | [
"\n RDKit 3D\n\n 50 52 0 0 0 0 0 0 0 0999 V2000\n 4.1309 -1.4480 2.5075 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.6088 -2.2280 1.4620 O 0 0 0 0 0 0 0 0 0 0 0 0\n 2.6681 -1.2238 0.8685 C 0 0 2 0 0 0 0 0 0 0 0 0\n 3.3361 -0.0951 0.2476 N ... |
CHEMBL152452::en1_A4:R;A5:R;A6:R;A8:R;A13:S;A19:S | CHEMBL152452 | 1 | 1 | 7,133 | [
"\n RDKit 3D\n\n 40 40 0 0 0 0 0 0 0 0999 V2000\n -3.4315 2.9785 0.8965 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.5395 2.1743 -0.1279 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.2539 2.9634 -1.1682 O 0 0 0 0 0 0 0 0 0 0 0 0\n -2.0157 1.0856 0.1207 N ... |
CHEMBL1531::en0_A2:R;A6:R;A7:S;A16:R;A17:R;A21:S | CHEMBL1531 | 0 | 1 | 7,134 | [
"\n RDKit 3D\n\n 52 55 0 0 0 0 0 0 0 0999 V2000\n -4.8459 0.6149 1.0656 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.0015 -0.2299 0.5050 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.1577 -0.8779 -0.3458 C 0 0 2 0 0 0 0 0 0 0 0 0\n -3.7935 -1.2566 -1.5246 O ... |
CHEMBL1544::en1_A1:S | CHEMBL1544 | 1 | 1 | 7,135 | [
"\n RDKit 3D\n\n 35 36 0 0 0 0 0 0 0 0999 V2000\n -5.2589 -1.3350 -1.1865 N 0 0 0 0 0 0 0 0 0 0 0 0\n -3.8247 -1.1028 -0.8014 C 0 0 1 0 0 0 0 0 0 0 0 0\n -3.4433 0.5385 -1.3689 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.9186 0.8127 -1.1319 C ... |
CHEMBL152452::en3_A4:R;A5:S;A6:R;A8:R;A13:S;A19:S | CHEMBL152452 | 3 | 1 | 7,136 | [
"\n RDKit 3D\n\n 40 40 0 0 0 0 0 0 0 0999 V2000\n -1.1130 4.5072 -0.7247 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.5324 2.9011 -0.8174 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.3012 2.7968 -1.6760 O 0 0 0 0 0 0 0 0 0 0 0 0\n -0.8962 2.1902 0.0535 N ... |
CHEMBL1541::en3_A10:R;A27:R | CHEMBL1541 | 3 | 2 | 7,137 | [
"\n RDKit 3D\n\n 45 47 0 0 0 0 0 0 0 0999 V2000\n 5.6962 0.5592 3.0296 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.2619 -0.5038 2.2686 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.1564 -0.0494 1.3913 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.9010 -0.9843 0.4337 C ... |
CHEMBL1517::en3_A3:R;A12:S;A26:R;A29:S;A30:S;A32:S | CHEMBL1517 | 3 | 1 | 7,139 | [
"\n RDKit 3D\n\n 57 60 0 0 0 0 0 0 0 0999 V2000\n -3.2846 -1.9285 1.2631 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.4388 -1.7289 -0.0065 N 0 0 0 0 0 0 0 0 0 0 0 0\n -3.1432 -2.5639 -0.9586 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.9014 -0.2002 -0.3646 C ... |
CHEMBL1533::en0_A2:R;A6:R;A7:S;A15:R;A16:R;A20:S | CHEMBL1533 | 0 | 1 | 7,140 | [
"\n RDKit 3D\n\n 53 56 0 0 0 0 0 0 0 0999 V2000\n -3.4523 1.3716 2.7648 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.3050 0.6174 1.8100 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.4016 0.1223 0.5321 C 0 0 2 0 0 0 0 0 0 0 0 0\n -4.3668 0.6697 -0.2217 O ... |
CHEMBL152452::en2_A4:S;A5:S;A6:R;A8:R;A13:S;A19:S | CHEMBL152452 | 2 | 1 | 7,141 | [
"\n RDKit 3D\n\n 40 40 0 0 0 0 0 0 0 0999 V2000\n -4.3594 -1.7304 0.3997 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.9084 -2.0503 -0.1414 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.4058 -2.8775 -0.5360 O 0 0 0 0 0 0 0 0 0 0 0 0\n -2.1316 -0.6901 -0.2362 N ... |
CHEMBL1537::en1_A4:S;A5:R;A9:R;A28:R | CHEMBL1537 | 1 | 5 | 7,142 | [
"\n RDKit 3D\n\n 55 58 0 0 0 0 0 0 0 0999 V2000\n 4.9056 -0.4362 -1.4845 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.8593 -1.2839 -0.0083 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.2202 -1.6255 0.4625 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.3913 0.1853 1.1944 S ... |
CHEMBL1541::en1_A10:R;A27:S | CHEMBL1541 | 1 | 3 | 7,147 | [
"\n RDKit 3D\n\n 45 47 0 0 0 0 0 0 0 0999 V2000\n -7.3885 0.2154 -0.5129 C 0 0 0 0 0 0 0 0 0 0 0 0\n -6.2606 -0.7865 -0.2026 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.8977 -0.1545 0.1872 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.7822 -1.0759 0.2062 C ... |
CHEMBL1533::en1_A2:S;A6:R;A7:S;A15:R;A16:R;A20:S | CHEMBL1533 | 1 | 1 | 7,150 | [
"\n RDKit 3D\n\n 53 56 0 0 0 0 0 0 0 0999 V2000\n -4.7564 1.3762 1.3743 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.7883 0.9978 0.6890 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.7034 1.0632 -0.3117 C 0 0 1 0 0 0 0 0 0 0 0 0\n -3.2542 1.0267 -1.5772 O ... |
CHEMBL1517::en2_A3:S;A12:S;A26:R;A29:S;A30:S;A32:S | CHEMBL1517 | 2 | 1 | 7,151 | [
"\n RDKit 3D\n\n 57 60 0 0 0 0 0 0 0 0999 V2000\n -4.2010 -1.7280 0.3832 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.9716 -1.4711 1.2545 N 0 0 0 0 0 0 0 0 0 0 0 0\n -3.0960 -1.4997 2.6451 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.3443 0.0395 0.9324 C ... |
CHEMBL1543::en0_A1:R;A7:S | CHEMBL1543 | 0 | 2 | 7,152 | [
"\n RDKit 3D\n\n 37 36 0 0 0 0 0 0 0 0999 V2000\n -5.4219 -1.2949 0.3240 N 0 0 0 0 0 0 0 0 0 0 0 0\n -4.8529 -0.3422 -0.3045 C 0 0 2 0 0 0 0 0 0 0 0 0\n -3.3611 -0.2324 -0.8090 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.2639 -0.5899 0.2814 C ... |
CHEMBL1543::en1_A1:S;A7:S | CHEMBL1543 | 1 | 2 | 7,154 | [
"\n RDKit 3D\n\n 37 36 0 0 0 0 0 0 0 0999 V2000\n -4.8031 0.0541 -1.2486 N 0 0 0 0 0 0 0 0 0 0 0 0\n -4.2129 -0.9395 -0.0413 C 0 0 1 0 0 0 0 0 0 0 0 0\n -2.8208 -0.1827 0.4121 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.7285 -0.2405 -0.7371 C ... |
CHEMBL153479::en1_A11:R;A14:R | CHEMBL153479 | 1 | 1 | 7,156 | [
"\n RDKit 3D\n\n 36 37 0 0 0 0 0 0 0 0999 V2000\n 2.3133 -1.9584 0.8099 N 0 0 0 0 0 0 0 0 0 0 0 0\n 3.0282 -0.9707 0.6247 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.4347 -0.7069 0.3688 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.5576 -2.3444 0.5205 Br... |
CHEMBL1543::en3_A1:S;A7:R | CHEMBL1543 | 3 | 2 | 7,157 | [
"\n RDKit 3D\n\n 37 36 0 0 0 0 0 0 0 0999 V2000\n 3.5722 2.3467 1.3714 N 0 0 0 0 0 0 0 0 0 0 0 0\n 3.8724 0.7888 1.0338 C 0 0 1 0 0 0 0 0 0 0 0 0\n 2.7260 0.3716 0.2461 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.6120 0.0252 1.1397 C ... |
CHEMBL15413::en0_A2:S;A31:R | CHEMBL15413 | 0 | 4 | 7,159 | [
"\n RDKit 3D\n\n 50 52 0 0 0 0 0 0 0 0999 V2000\n 1.9409 -2.0303 -2.7093 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.0618 -0.8635 -2.2017 O 0 0 0 0 0 0 0 0 0 0 0 0\n 2.3659 -0.4421 -0.8695 C 0 0 2 0 0 0 0 0 0 0 0 0\n 3.8449 -0.7106 -0.5863 N ... |
CHEMBL1519::en2_A5:S;A15:S;A20:S;A25:S;A30:S | CHEMBL1519 | 2 | 6 | 7,163 | [
"\n RDKit 3D\n\n 65 67 0 0 0 0 0 0 0 0999 V2000\n -0.3565 3.9183 -1.3709 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.6881 3.1764 -1.2061 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.6482 2.0822 -0.6319 O 0 0 0 0 0 0 0 0 0 0 0 0\n -1.9755 1.0235 -1.3992 C ... |
CHEMBL153479::en0_A11:S;A14:S | CHEMBL153479 | 0 | 3 | 7,169 | [
"\n RDKit 3D\n\n 36 37 0 0 0 0 0 0 0 0999 V2000\n 2.4558 0.8818 1.6862 N 0 0 0 0 0 0 0 0 0 0 0 0\n 2.7996 0.0811 0.5857 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.8962 0.7115 -0.2263 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.1609 2.0459 0.4003 Br... |
CHEMBL1538::en1_A13:S | CHEMBL1538 | 1 | 7 | 7,172 | [
"\n RDKit 3D\n\n 65 66 0 0 0 0 0 0 0 0999 V2000\n -5.4847 -2.2767 -1.9022 C 0 0 0 0 0 0 0 0 0 0 0 0\n -6.1337 -2.9440 -0.5490 C 0 0 0 0 0 0 0 0 0 0 0 0\n -7.5429 -2.2364 -0.4997 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.3441 -2.2292 0.6051 O ... |
CHEMBL1544::en0_A1:R | CHEMBL1544 | 0 | 3 | 7,179 | [
"\n RDKit 3D\n\n 35 36 0 0 0 0 0 0 0 0999 V2000\n -3.8484 1.2930 0.3812 N 0 0 0 0 0 0 0 0 0 0 0 0\n -4.1565 -0.0925 -0.2348 C 0 0 2 0 0 0 0 0 0 0 0 0\n -3.4851 -1.1249 0.3962 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.9422 -1.2184 0.0392 C ... |
CHEMBL1541::en0_A10:S;A27:S | CHEMBL1541 | 0 | 2 | 7,182 | [
"\n RDKit 3D\n\n 45 47 0 0 0 0 0 0 0 0999 V2000\n 5.7825 -1.6905 2.7441 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.4630 -0.8581 2.1092 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.3395 -0.6305 1.2227 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.2055 0.3609 0.3590 C ... |
CHEMBL1555183::en0_A1:S | CHEMBL1555183 | 0 | 2 | 7,184 | [
"\n RDKit 3D\n\n 24 23 0 0 0 0 0 0 0 0999 V2000\n 3.2261 -1.2749 -0.3556 N 0 0 0 0 0 0 0 0 0 0 0 0\n 1.9598 -1.0125 -0.0203 C 0 0 2 0 0 0 0 0 0 0 0 0\n 1.2814 -0.2985 -1.3001 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.1549 0.6112 -0.9680 S ... |
CHEMBL1538::en0_A13:R | CHEMBL1538 | 0 | 8 | 7,186 | [
"\n RDKit 3D\n\n 65 66 0 0 0 0 0 0 0 0999 V2000\n -0.1609 5.7868 -1.8237 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.5113 5.3638 -2.1716 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.6233 5.5847 -3.6912 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.8554 4.2495 -1.7248 O ... |
CHEMBL1530428::en1_A7:R;A9:R;A12:R;A13:S;A22:S;A24:S;A26:R;A29:S | CHEMBL1530428 | 1 | 2 | 7,194 | [
"\n RDKit 3D\n\n 62 65 0 0 0 0 0 0 0 0999 V2000\n -5.5132 -2.4584 -0.6529 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.2407 -1.5071 0.3975 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.8833 -0.3032 0.4616 O 0 0 0 0 0 0 0 0 0 0 0 0\n -4.0420 -1.5358 1.1767 O ... |
CHEMBL1555183::en1_A1:R | CHEMBL1555183 | 1 | 2 | 7,196 | [
"\n RDKit 3D\n\n 24 23 0 0 0 0 0 0 0 0999 V2000\n -3.6405 -0.7995 -0.1361 N 0 0 0 0 0 0 0 0 0 0 0 0\n -2.1350 -0.7204 0.0920 C 0 0 1 0 0 0 0 0 0 0 0 0\n -1.3775 -0.3895 -1.2650 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.3652 0.3279 -1.1424 S ... |
CHEMBL1530428::en3_A7:R;A9:S;A12:R;A13:S;A22:S;A24:S;A26:R;A29:S | CHEMBL1530428 | 3 | 1 | 7,198 | [
"\n RDKit 3D\n\n 62 65 0 0 0 0 0 0 0 0999 V2000\n 6.5668 -1.3806 -0.8794 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.5353 -0.5894 -0.9367 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.9796 -0.1326 -1.9620 O 0 0 0 0 0 0 0 0 0 0 0 0\n 5.3834 0.2042 0.2228 O ... |
CHEMBL1530428::en2_A7:S;A9:S;A12:R;A13:S;A22:S;A24:S;A26:R;A29:S | CHEMBL1530428 | 2 | 1 | 7,199 | [
"\n RDKit 3D\n\n 62 65 0 0 0 0 0 0 0 0999 V2000\n 5.6922 2.9603 -1.4747 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.9288 1.5278 -1.4311 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.2300 1.4311 -2.3381 O 0 0 0 0 0 0 0 0 0 0 0 0\n 5.2229 0.9419 -0.3459 O ... |
CHEMBL1537::en2_A4:R;A5:S;A9:R;A28:R | CHEMBL1537 | 2 | 4 | 7,200 | [
"\n RDKit 3D\n\n 55 58 0 0 0 0 0 0 0 0999 V2000\n -5.2924 0.1383 1.4167 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.2569 -1.2094 0.5270 C 0 0 0 0 0 0 0 0 0 0 0 0\n -6.5297 -1.7655 0.6314 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.7126 -2.1816 0.8625 S ... |
CHEMBL1531::en4_A2:R;A6:R;A7:R;A16:R;A17:R;A21:S | CHEMBL1531 | 4 | 1 | 7,204 | [
"\n RDKit 3D\n\n 52 55 0 0 0 0 0 0 0 0999 V2000\n -4.7872 1.9284 -1.6760 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.0198 1.2003 -0.7410 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.2818 0.7187 0.3186 C 0 0 2 0 0 0 0 0 0 0 0 0\n -4.0401 -0.3169 0.8753 O ... |
CHEMBL1537::en0_A4:R;A5:R;A9:R;A28:R | CHEMBL1537 | 0 | 4 | 7,205 | [
"\n RDKit 3D\n\n 55 58 0 0 0 0 0 0 0 0999 V2000\n -2.7844 -0.4835 -2.8925 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.7068 0.1006 -1.9581 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.3948 1.3611 -2.8017 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.6616 1.1605 -0.5984 S ... |
CHEMBL15413::en3_A2:R;A31:S | CHEMBL15413 | 3 | 2 | 7,209 | [
"\n RDKit 3D\n\n 50 52 0 0 0 0 0 0 0 0999 V2000\n -2.1122 -2.5764 -2.1048 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.7014 -2.7622 -0.6143 O 0 0 0 0 0 0 0 0 0 0 0 0\n -2.1708 -1.4846 0.1037 C 0 0 1 0 0 0 0 0 0 0 0 0\n -3.5355 -1.4967 0.1519 N ... |
CHEMBL1550::en3_A10:S;A15:S | CHEMBL1550 | 3 | 8 | 7,211 | [
"\n RDKit 3D\n\n 79 80 0 0 0 0 0 0 0 0999 V2000\n 5.8170 -0.6773 1.4631 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.5071 0.5134 1.1841 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.2501 1.0828 0.9707 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.2052 0.0594 1.0757 C ... |
CHEMBL155731::en0_A7:R;A17:S | CHEMBL155731 | 0 | 1 | 7,219 | [
"\n RDKit 3D\n\n 40 42 0 0 0 0 0 0 0 0999 V2000\n -4.1674 2.1414 1.6097 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.9836 0.9066 1.5098 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.8168 0.7498 0.0313 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.6695 -0.1935 -0.3337 N ... |
CHEMBL1537::en3_A4:S;A5:S;A9:R;A28:R | CHEMBL1537 | 3 | 4 | 7,220 | [
"\n RDKit 3D\n\n 55 58 0 0 0 0 0 0 0 0999 V2000\n -5.6350 -1.0709 -1.7222 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.4779 -0.7131 -0.6906 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.0173 0.9013 -1.1247 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.8824 -1.6638 -0.7627 S ... |
CHEMBL155731::en1_A7:S;A17:S | CHEMBL155731 | 1 | 1 | 7,224 | [
"\n RDKit 3D\n\n 40 42 0 0 0 0 0 0 0 0999 V2000\n -4.6164 1.4365 -0.7624 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.4714 0.1883 -0.3469 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.6242 0.8126 0.8953 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.5042 -0.1302 1.3430 N ... |
CHEMBL155731::en3_A7:S;A17:R | CHEMBL155731 | 3 | 1 | 7,225 | [
"\n RDKit 3D\n\n 40 42 0 0 0 0 0 0 0 0999 V2000\n -4.2108 1.3499 1.6653 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.0610 0.1576 1.3210 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.5225 0.7082 -0.0843 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.3760 -0.1626 -0.6057 N ... |
CHEMBL155731::en2_A7:R;A17:R | CHEMBL155731 | 2 | 1 | 7,226 | [
"\n RDKit 3D\n\n 40 42 0 0 0 0 0 0 0 0999 V2000\n -3.8190 2.5899 0.4955 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.9275 1.1146 0.7990 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.5604 0.6769 -0.5482 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.5274 -0.4490 -0.5246 N ... |
CHEMBL1560::en1_A1:R;A10:R | CHEMBL1560 | 1 | 2 | 7,227 | [
"\n RDKit 3D\n\n 29 29 0 0 0 0 0 0 0 0999 V2000\n 1.1368 2.0050 -0.9429 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.8420 0.4430 -0.5378 C 0 0 1 0 0 0 0 0 0 0 0 0\n 2.4007 0.5929 0.8917 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.6494 -1.1543 1.5194 S ... |
CHEMBL1560::en2_A1:S;A10:S | CHEMBL1560 | 2 | 2 | 7,229 | [
"\n RDKit 3D\n\n 29 29 0 0 0 0 0 0 0 0999 V2000\n 2.5625 0.1718 -0.9564 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.5414 0.0837 0.1925 C 0 0 2 0 0 0 0 0 0 0 0 0\n 2.1364 0.2916 1.6107 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.7778 1.8978 2.1691 S ... |
CHEMBL1560::en3_A1:R;A10:S | CHEMBL1560 | 3 | 1 | 7,231 | [
"\n RDKit 3D\n\n 29 29 0 0 0 0 0 0 0 0999 V2000\n 1.8749 0.5685 1.1719 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.8781 0.3700 -0.2482 C 0 0 1 0 0 0 0 0 0 0 0 0\n 2.5027 -0.6760 -0.8720 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.3630 -0.9113 -0.4900 S ... |
CHEMBL1531::en3_A2:S;A6:S;A7:S;A16:R;A17:R;A21:S | CHEMBL1531 | 3 | 1 | 7,232 | [
"\n RDKit 3D\n\n 52 55 0 0 0 0 0 0 0 0999 V2000\n -5.3613 1.4716 0.7974 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.2669 0.6534 1.0895 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.0213 0.1688 1.4635 C 0 0 1 0 0 0 0 0 0 0 0 0\n -2.4837 0.6328 2.7139 O ... |
CHEMBL1530428::en4_A7:S;A9:R;A12:S;A13:S;A22:S;A24:S;A26:R;A29:S | CHEMBL1530428 | 4 | 1 | 7,233 | [
"\n RDKit 3D\n\n 62 65 0 0 0 0 0 0 0 0999 V2000\n 2.1655 4.4587 0.2428 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.5167 2.8079 0.5674 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.2122 2.3780 1.5230 O 0 0 0 0 0 0 0 0 0 0 0 0\n 3.3173 2.4471 -0.4675 O ... |
CHEMBL1537::en4_A4:R;A5:R;A9:S;A28:R | CHEMBL1537 | 4 | 5 | 7,234 | [
"\n RDKit 3D\n\n 55 58 0 0 0 0 0 0 0 0999 V2000\n 1.8497 1.8059 -0.3082 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.7444 0.7642 -1.1797 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.1108 1.7615 -2.4428 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.8503 -0.5563 -1.6603 S ... |
CHEMBL1551724::en1_A7:S;A9:R;A12:R;A14:S | CHEMBL1551724 | 1 | 1 | 7,239 | [
"\n RDKit 3D\n\n 32 33 0 0 0 0 0 0 0 0999 V2000\n 5.0171 0.3224 -0.5942 N 0 0 0 0 0 0 0 0 0 0 0 0\n 4.1705 -0.7572 -0.0771 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.4296 -1.7288 0.1111 O 0 0 0 0 0 0 0 0 0 0 0 0\n 2.9663 0.0013 0.1322 C ... |
CHEMBL1551724::en2_A7:R;A9:S;A12:R;A14:S | CHEMBL1551724 | 2 | 1 | 7,240 | [
"\n RDKit 3D\n\n 32 33 0 0 0 0 0 0 0 0999 V2000\n 4.7744 -0.4488 1.9050 N 0 0 0 0 0 0 0 0 0 0 0 0\n 4.3376 -0.6097 0.7652 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.0409 -0.4913 -0.2606 O 0 0 0 0 0 0 0 0 0 0 0 0\n 3.0109 -0.2351 0.7213 C ... |
CHEMBL1551724::en3_A7:S;A9:S;A12:R;A14:S | CHEMBL1551724 | 3 | 1 | 7,241 | [
"\n RDKit 3D\n\n 32 33 0 0 0 0 0 0 0 0999 V2000\n 5.1218 0.4445 -0.3049 N 0 0 0 0 0 0 0 0 0 0 0 0\n 4.0406 0.1939 0.4732 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.9902 0.4783 1.6887 O 0 0 0 0 0 0 0 0 0 0 0 0\n 2.9814 0.1977 -0.3801 C ... |
CHEMBL1560::en0_A1:S;A10:R | CHEMBL1560 | 0 | 1 | 7,242 | [
"\n RDKit 3D\n\n 29 29 0 0 0 0 0 0 0 0999 V2000\n 1.8074 -0.3340 -1.4511 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.6971 0.5891 -0.3260 C 0 0 2 0 0 0 0 0 0 0 0 0\n 2.4961 0.5839 0.9696 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.3942 0.5969 0.7389 S ... |
CHEMBL1556::en2_A10:R;A12:S;A15:R;A17:S | CHEMBL1556 | 2 | 1 | 7,243 | [
"\n RDKit 3D\n\n 31 33 0 0 0 0 0 0 0 0999 V2000\n 4.8809 1.4574 1.8554 O 0 0 0 0 0 0 0 0 0 0 0 0\n 4.0915 1.0897 1.1496 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.4289 1.3856 -0.2397 N 0 0 0 0 0 0 0 0 0 0 0 0\n 3.6397 1.1872 -1.2617 C ... |
CHEMBL1556::en1_A10:S;A12:R;A15:R;A17:S | CHEMBL1556 | 1 | 1 | 7,244 | [
"\n RDKit 3D\n\n 31 33 0 0 0 0 0 0 0 0999 V2000\n 4.9611 0.8760 1.8388 O 0 0 0 0 0 0 0 0 0 0 0 0\n 4.2222 0.1557 1.2378 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.6368 -0.6871 0.3715 N 0 0 0 0 0 0 0 0 0 0 0 0\n 3.9049 -1.4003 -0.4714 C ... |
CHEMBL1556::en4_A10:R;A12:R;A15:S;A17:S | CHEMBL1556 | 4 | 1 | 7,245 | [
"\n RDKit 3D\n\n 31 33 0 0 0 0 0 0 0 0999 V2000\n 5.0654 -1.4963 1.1558 O 0 0 0 0 0 0 0 0 0 0 0 0\n 4.2996 -1.1255 0.6235 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.6947 -0.2165 -0.5663 N 0 0 0 0 0 0 0 0 0 0 0 0\n 3.9384 0.4203 -1.3862 C ... |
CHEMBL1556::en0_A10:R;A12:R;A15:R;A17:S | CHEMBL1556 | 0 | 1 | 7,246 | [
"\n RDKit 3D\n\n 31 33 0 0 0 0 0 0 0 0999 V2000\n 4.9138 -0.1183 0.3175 O 0 0 0 0 0 0 0 0 0 0 0 0\n 3.8051 -0.1909 0.4769 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.2824 1.0963 1.2297 N 0 0 0 0 0 0 0 0 0 0 0 0\n 2.0557 1.3160 1.3903 C ... |
CHEMBL1530428::en0_A7:S;A9:R;A12:R;A13:S;A22:S;A24:S;A26:R;A29:S | CHEMBL1530428 | 0 | 1 | 7,247 | [
"\n RDKit 3D\n\n 62 65 0 0 0 0 0 0 0 0999 V2000\n 5.7865 -1.9618 0.6287 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.7907 -1.7407 -0.2194 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.8628 -2.1926 -0.5254 O 0 0 0 0 0 0 0 0 0 0 0 0\n 5.1169 -0.3469 -0.7182 O ... |
CHEMBL1533::en3_A2:S;A6:S;A7:S;A15:R;A16:R;A20:S | CHEMBL1533 | 3 | 1 | 7,248 | [
"\n RDKit 3D\n\n 53 56 0 0 0 0 0 0 0 0999 V2000\n -4.5685 1.5368 2.0668 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.4947 0.7176 1.8994 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.2661 0.1358 1.6933 C 0 0 1 0 0 0 0 0 0 0 0 0\n -1.3007 0.4720 2.7364 O ... |
CHEMBL1533::en4_A2:R;A6:R;A7:R;A15:R;A16:R;A20:S | CHEMBL1533 | 4 | 1 | 7,249 | [
"\n RDKit 3D\n\n 53 56 0 0 0 0 0 0 0 0999 V2000\n -1.9601 -0.5942 -3.1957 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.3059 -0.5048 -2.0122 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.9354 0.0927 -0.7677 C 0 0 2 0 0 0 0 0 0 0 0 0\n -4.0683 -0.6541 -0.6364 O ... |
CHEMBL1536::en0_A4:S;A14:R;A16:S;A17:R;A21:R;A28:R | CHEMBL1536 | 0 | 2 | 7,250 | [
"\n RDKit 3D\n\n 73 75 0 0 0 0 0 0 0 0999 V2000\n -6.6923 1.9718 -1.8239 C 0 0 0 0 0 0 0 0 0 0 0 0\n -6.6307 1.1492 -0.5424 C 0 0 0 0 0 0 0 0 0 0 0 0\n -7.7914 1.5521 0.3666 C 0 0 0 0 0 0 0 0 0 0 0 0\n -7.6813 0.5837 1.5680 C ... |
CHEMBL155886::en2_A15:S;A17:R | CHEMBL155886 | 2 | 6 | 7,252 | [
"\n RDKit 3D\n\n 65 64 0 0 0 0 0 0 0 0999 V2000\n 7.4930 0.9747 3.0116 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.3051 0.3953 1.6663 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.2976 1.5368 1.0274 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.1803 1.2631 -0.4721 C ... |
CHEMBL1561::en1_A5:R;A7:S;A9:R;A11:S | CHEMBL1561 | 1 | 1 | 7,258 | [
"\n RDKit 3D\n\n 31 31 0 0 0 0 0 0 0 0999 V2000\n 2.9417 -1.1750 -0.9674 O 0 0 0 0 0 0 0 0 0 0 0 0\n 2.7362 -0.1739 -0.1797 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.8008 -0.1502 1.0022 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.4715 -0.2699 0.7002 N ... |
CHEMBL1551724::en0_A7:R;A9:R;A12:R;A14:S | CHEMBL1551724 | 0 | 1 | 7,259 | [
"\n RDKit 3D\n\n 32 33 0 0 0 0 0 0 0 0999 V2000\n -0.0923 3.9155 -3.2910 N 0 0 0 0 0 0 0 0 0 0 0 0\n 0.3892 3.5600 -1.9055 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.8859 4.6846 -1.2308 O 0 0 0 0 0 0 0 0 0 0 0 0\n 0.3522 2.3856 -1.4030 C ... |
CHEMBL1561::en2_A5:S;A7:R;A9:R;A11:S | CHEMBL1561 | 2 | 1 | 7,260 | [
"\n RDKit 3D\n\n 31 31 0 0 0 0 0 0 0 0999 V2000\n 3.8759 0.6889 -1.0724 O 0 0 0 0 0 0 0 0 0 0 0 0\n 2.8073 -0.2846 -0.7575 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.8475 0.6189 0.1854 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.6180 -0.0321 0.1240 N ... |
CHEMBL1536::en3_A4:R;A14:S;A16:S;A17:R;A21:R;A28:R | CHEMBL1536 | 3 | 2 | 7,261 | [
"\n RDKit 3D\n\n 73 75 0 0 0 0 0 0 0 0999 V2000\n 6.7505 1.3250 -1.2632 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.6111 0.0064 -0.4828 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.7131 -0.8136 -0.2881 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.8815 -1.2775 1.1712 C ... |
CHEMBL1561::en3_A5:R;A7:R;A9:R;A11:S | CHEMBL1561 | 3 | 1 | 7,263 | [
"\n RDKit 3D\n\n 31 31 0 0 0 0 0 0 0 0999 V2000\n 3.0426 0.1367 0.7483 O 0 0 0 0 0 0 0 0 0 0 0 0\n 2.8593 0.0835 -0.5234 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.6142 -0.4069 -0.9928 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.5265 0.4013 -0.8540 N ... |
CHEMBL1536::en2_A4:S;A14:S;A16:S;A17:R;A21:R;A28:R | CHEMBL1536 | 2 | 2 | 7,264 | [
"\n RDKit 3D\n\n 73 75 0 0 0 0 0 0 0 0999 V2000\n -6.4674 -2.3441 1.5678 C 0 0 0 0 0 0 0 0 0 0 0 0\n -6.4998 -1.3068 1.1945 C 0 0 0 0 0 0 0 0 0 0 0 0\n -7.6663 -0.2357 1.5137 C 0 0 0 0 0 0 0 0 0 0 0 0\n -8.1656 0.3533 0.2473 C ... |
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