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 |
|---|---|---|---|---|---|
CHEMBL1631723::en2_A16:S | CHEMBL1631723 | 2 | 3 | 8,067 | [
"\n RDKit 3D\n\n 49 52 0 0 0 0 0 0 0 0999 V2000\n 0.5046 1.6944 1.4489 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.4625 0.4111 1.3417 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.6237 -0.1891 2.6086 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.5549 1.2904 1.0178 O ... |
CHEMBL1631221::en1_A5:S;A7:R;A10:R;A12:S | CHEMBL1631221 | 1 | 1 | 8,070 | [
"\n RDKit 3D\n\n 30 31 0 0 0 0 0 0 0 0999 V2000\n 5.0376 -0.8781 -0.1730 N 0 0 0 0 0 0 0 0 0 0 0 0\n 3.8013 -0.8573 -0.0647 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.0586 -0.5897 1.0841 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.7976 -0.5254 0.9475 C ... |
CHEMBL1631723::en0_A16:S | CHEMBL1631723 | 0 | 3 | 8,071 | [
"\n RDKit 3D\n\n 49 52 0 0 0 0 0 0 0 0999 V2000\n -0.7242 -3.2029 -1.6796 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.5907 -2.7184 -0.5949 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.6570 -3.4940 -0.1725 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.0998 -1.4750 -1.3472 O ... |
CHEMBL1615438::en2_A1:S;A4:S;A7:R;A21:R | CHEMBL1615438 | 2 | 2 | 8,074 | [
"\n RDKit 3D\n\n 60 63 0 0 0 0 0 0 0 0999 V2000\n -3.5303 -1.1730 -1.7168 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.4764 -0.3594 -1.0057 C 0 0 2 0 0 0 0 0 0 0 0 0\n -1.3855 -0.8537 -0.1628 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.2060 -0.0234 0.2579 N ... |
CHEMBL1617::en3_A2:S;A6:R;A40:R;A42:R;A44:S;A46:S;A48:S;A50:S;A55:R | CHEMBL1617 | 3 | 1 | 8,076 | [
"\n RDKit 3D\n\n108113 0 0 0 0 0 0 0 0999 V2000\n -1.3356 -5.5912 2.3671 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.3925 -4.9822 2.3600 O 0 0 0 0 0 0 0 0 0 0 0 0\n -2.2985 -3.8188 1.2879 C 0 0 1 0 0 0 0 0 0 0 0 0\n -2.5457 -4.5911 0.0104 C ... |
CHEMBL1631221::en3_A5:S;A7:S;A10:R;A12:S | CHEMBL1631221 | 3 | 1 | 8,077 | [
"\n RDKit 3D\n\n 30 31 0 0 0 0 0 0 0 0999 V2000\n 4.8251 -0.8107 -0.6966 N 0 0 0 0 0 0 0 0 0 0 0 0\n 3.6316 -0.6702 -0.3781 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.6859 -0.6943 -1.4475 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.5079 -0.2973 -1.2056 C ... |
CHEMBL1615438::en1_A1:R;A4:R;A7:R;A21:R | CHEMBL1615438 | 1 | 2 | 8,078 | [
"\n RDKit 3D\n\n 60 63 0 0 0 0 0 0 0 0999 V2000\n -3.5960 2.4795 -1.4952 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.8631 1.0352 -0.7855 C 0 0 1 0 0 0 0 0 0 0 0 0\n -1.3182 1.4593 -0.7280 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.5897 0.2049 -0.2925 N ... |
CHEMBL163911::en4_A12:S;A21:R;A23:R | CHEMBL163911 | 4 | 1 | 8,080 | [
"\n RDKit 3D\n\n 50 53 0 0 0 0 0 0 0 0999 V2000\n 6.3551 2.1161 0.3609 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.9897 0.6192 0.1757 O 0 0 0 0 0 0 0 0 0 0 0 0\n 4.6860 0.5749 0.3306 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.8150 1.4683 0.7107 C ... |
CHEMBL1643::en2_A7:R;A9:S;A12:R;A14:S | CHEMBL1643 | 2 | 1 | 8,081 | [
"\n RDKit 3D\n\n 29 30 0 0 0 0 0 0 0 0999 V2000\n 5.3033 0.1089 -0.6710 N 0 0 0 0 0 0 0 0 0 0 0 0\n 4.4997 -0.9395 -0.0114 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.8279 -1.7349 0.5729 O 0 0 0 0 0 0 0 0 0 0 0 0\n 3.2188 -0.2962 -0.2387 C ... |
CHEMBL163911::en1_A12:R;A21:R;A23:S | CHEMBL163911 | 1 | 1 | 8,082 | [
"\n RDKit 3D\n\n 50 53 0 0 0 0 0 0 0 0999 V2000\n 6.0975 0.9020 2.2210 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.8096 -0.0108 1.1736 O 0 0 0 0 0 0 0 0 0 0 0 0\n 4.5011 0.1884 0.8420 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.6033 0.8970 1.4795 C ... |
CHEMBL1643::en0_A7:R;A9:R;A12:R;A14:S | CHEMBL1643 | 0 | 1 | 8,083 | [
"\n RDKit 3D\n\n 29 30 0 0 0 0 0 0 0 0999 V2000\n 4.7635 0.0586 -0.2677 N 0 0 0 0 0 0 0 0 0 0 0 0\n 4.2361 -1.3058 0.1434 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.8480 -2.1413 0.2574 O 0 0 0 0 0 0 0 0 0 0 0 0\n 2.8839 -0.9568 0.3015 C ... |
CHEMBL1628385::en1_A1:R;A5:R;A9:R;A11:S;A24:R;A26:S;A28:R;A34:R;A38:S;A39:R | CHEMBL1628385 | 1 | 5 | 8,084 | [
"\n RDKit 3D\n\n 78 80 0 0 0 0 0 0 0 0999 V2000\n -4.1972 -1.1285 -1.7209 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.3726 -1.1662 -0.2732 C 0 0 2 0 0 0 0 0 0 0 0 0\n -7.9087 -1.4910 -0.8588 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.9346 -2.6969 0.7725 S ... |
CHEMBL163911::en2_A12:S;A21:S;A23:S | CHEMBL163911 | 2 | 1 | 8,089 | [
"\n RDKit 3D\n\n 50 53 0 0 0 0 0 0 0 0999 V2000\n 6.5649 1.4113 0.3026 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.4938 1.7483 0.9962 O 0 0 0 0 0 0 0 0 0 0 0 0\n 4.3105 1.5090 0.6056 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.2964 2.0773 1.2152 C ... |
CHEMBL163911::en0_A12:S;A21:R;A23:S | CHEMBL163911 | 0 | 1 | 8,090 | [
"\n RDKit 3D\n\n 50 53 0 0 0 0 0 0 0 0999 V2000\n 6.3087 1.7165 -0.3453 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.6696 0.4974 -0.8750 O 0 0 0 0 0 0 0 0 0 0 0 0\n 4.3804 0.5601 -0.5283 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.7620 1.3894 0.2911 C ... |
CHEMBL1643880::en1_A3:S | CHEMBL1643880 | 1 | 2 | 8,091 | [
"\n RDKit 3D\n\n 38 41 0 0 0 0 0 0 0 0999 V2000\n 0.1820 -2.5711 -0.3608 O 0 0 0 0 0 0 0 0 0 0 0 0\n 0.5264 -1.5736 -0.2980 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.3622 -0.3840 -0.2308 N 0 0 0 0 0 0 0 0 0 0 0 0\n -1.6867 -0.6855 -0.0968 C ... |
CHEMBL1615438::en4_A1:S;A4:R;A7:S;A21:S | CHEMBL1615438 | 4 | 2 | 8,093 | [
"\n RDKit 3D\n\n 60 63 0 0 0 0 0 0 0 0999 V2000\n -3.3275 2.1848 -0.9564 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.8602 1.2813 0.4452 C 0 0 2 0 0 0 0 0 0 0 0 0\n -1.3554 1.7401 0.8224 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.5776 0.4298 0.9485 N ... |
CHEMBL163911::en3_A12:R;A21:S;A23:S | CHEMBL163911 | 3 | 1 | 8,095 | [
"\n RDKit 3D\n\n 50 53 0 0 0 0 0 0 0 0999 V2000\n 6.0000 2.6645 -0.6161 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.7391 1.1141 -0.3528 O 0 0 0 0 0 0 0 0 0 0 0 0\n 4.4484 1.0102 -0.2697 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.4801 1.8716 -0.3872 C ... |
CHEMBL1643895::en0_A6:R | CHEMBL1643895 | 0 | 2 | 8,096 | [
"\n RDKit 3D\n\n 38 41 0 0 0 0 0 0 0 0999 V2000\n -2.8740 -0.6374 2.2956 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.3469 -0.4528 1.0887 N 0 0 0 0 0 0 0 0 0 0 0 0\n -1.0391 -0.1682 0.6537 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.8969 0.1862 -0.6722 C ... |
CHEMBL1643::en4_A7:R;A9:R;A12:S;A14:S | CHEMBL1643 | 4 | 1 | 8,098 | [
"\n RDKit 3D\n\n 29 30 0 0 0 0 0 0 0 0999 V2000\n -5.0702 -0.2142 0.6607 N 0 0 0 0 0 0 0 0 0 0 0 0\n -4.5987 -0.2191 -0.5184 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.3354 0.0154 -1.4576 O 0 0 0 0 0 0 0 0 0 0 0 0\n -3.0163 0.1504 -0.6462 C ... |
CHEMBL1643::en3_A7:S;A9:S;A12:R;A14:S | CHEMBL1643 | 3 | 1 | 8,099 | [
"\n RDKit 3D\n\n 29 30 0 0 0 0 0 0 0 0999 V2000\n 2.6644 -0.0408 2.5938 N 0 0 0 0 0 0 0 0 0 0 0 0\n 3.4562 -0.6731 1.6274 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.6452 -0.7903 1.6800 O 0 0 0 0 0 0 0 0 0 0 0 0\n 2.7683 -0.5178 0.3660 C ... |
CHEMBL1643895::en1_A6:S | CHEMBL1643895 | 1 | 2 | 8,100 | [
"\n RDKit 3D\n\n 38 41 0 0 0 0 0 0 0 0999 V2000\n -4.0486 2.5586 -0.1785 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.9594 1.3625 0.1643 N 0 0 0 0 0 0 0 0 0 0 0 0\n -1.6270 1.8009 0.4196 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.8567 0.5779 0.5968 C ... |
CHEMBL1643::en1_A7:S;A9:R;A12:R;A14:S | CHEMBL1643 | 1 | 1 | 8,102 | [
"\n RDKit 3D\n\n 29 30 0 0 0 0 0 0 0 0999 V2000\n 4.8858 -0.0381 -0.1203 N 0 0 0 0 0 0 0 0 0 0 0 0\n 4.4157 -1.4688 0.0246 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.0838 -2.2692 0.1522 O 0 0 0 0 0 0 0 0 0 0 0 0\n 3.0504 -1.2357 -0.1099 C ... |
CHEMBL1643880::en0_A3:R | CHEMBL1643880 | 0 | 2 | 8,103 | [
"\n RDKit 3D\n\n 38 41 0 0 0 0 0 0 0 0999 V2000\n 0.0652 -2.5369 0.4656 O 0 0 0 0 0 0 0 0 0 0 0 0\n 0.4759 -1.5892 0.2899 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.3241 -0.3215 0.3120 N 0 0 0 0 0 0 0 0 0 0 0 0\n -1.6431 -0.4636 0.6140 C ... |
CHEMBL1630578::en2_A1:R;A3:S;A4:S;A13:S;A18:S;A20:R | CHEMBL1630578 | 2 | 8 | 8,105 | [
"\n RDKit 3D\n\n 98105 0 0 0 0 0 0 0 0999 V2000\n 1.6987 1.1566 -3.7115 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.7919 1.5068 -2.6011 C 0 0 2 0 0 0 0 0 0 0 0 0\n 4.1716 0.9729 -2.6420 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.5122 0.4897 -1.2037 C ... |
CHEMBL1630578::en0_A1:R;A3:R;A4:S;A13:S;A18:S;A20:R | CHEMBL1630578 | 0 | 8 | 8,113 | [
"\n RDKit 3D\n\n 98105 0 0 0 0 0 0 0 0999 V2000\n 1.8335 -3.3013 0.9602 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.5856 -2.6723 -0.0277 C 0 0 2 0 0 0 0 0 0 0 0 0\n 4.1419 -2.4431 0.0800 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.6105 -1.2878 -0.7975 C ... |
CHEMBL1644::en2_A9:S;A13:S;A22:S | CHEMBL1644 | 2 | 3 | 8,121 | [
"\n RDKit 3D\n\n 42 44 0 0 0 0 0 0 0 0999 V2000\n 5.4374 1.7374 1.9731 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.3201 0.7574 1.6720 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.0937 0.6156 0.3875 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.0342 0.9199 -0.7775 C ... |
CHEMBL1644::en3_A9:R;A13:S;A22:S | CHEMBL1644 | 3 | 3 | 8,124 | [
"\n RDKit 3D\n\n 42 44 0 0 0 0 0 0 0 0999 V2000\n -6.3376 -0.7468 -0.0975 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.8236 -0.5374 0.0707 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.7330 -1.1281 -0.1288 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.6736 -2.6193 -0.3866 C ... |
CHEMBL163::en3_A12:R;A16:S;A25:S;A27:S | CHEMBL163 | 3 | 14 | 8,127 | [
"\n RDKit 3D\n\n 98101 0 0 0 0 0 0 0 0999 V2000\n -7.9509 2.6128 3.5072 C 0 0 0 0 0 0 0 0 0 0 0 0\n -7.6037 2.9240 2.1924 C 0 0 0 0 0 0 0 0 0 0 0 0\n -6.9196 4.5231 2.2189 C 0 0 0 0 0 0 0 0 0 0 0 0\n -6.6275 2.1430 1.4414 C ... |
CHEMBL1639::en0_A10:R;A12:S;A14:R;A17:S | CHEMBL1639 | 0 | 7 | 8,141 | [
"\n RDKit 3D\n\n 92 92 0 0 0 0 0 0 0 0999 V2000\n 6.5513 2.3206 2.8584 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.9761 1.8159 3.2666 O 0 0 0 0 0 0 0 0 0 0 0 0\n 8.3086 0.6618 3.3681 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.3693 -0.1487 2.0367 C ... |
CHEMBL1645462::en1_A8:R | CHEMBL1645462 | 1 | 10 | 8,148 | [
"\n RDKit 3D\n\n 66 71 0 0 0 0 0 0 0 0999 V2000\n 1.1616 0.9762 -0.5330 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.4059 -0.6346 -0.8780 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.4492 -0.9438 -1.6953 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.6356 -0.2885 -2.2362 N ... |
CHEMBL1630578::en4_A1:R;A3:R;A4:R;A13:S;A18:S;A20:R | CHEMBL1630578 | 4 | 6 | 8,158 | [
"\n RDKit 3D\n\n 98105 0 0 0 0 0 0 0 0999 V2000\n -2.4447 2.1706 -2.4025 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.2288 0.7452 -2.5232 C 0 0 2 0 0 0 0 0 0 0 0 0\n -4.6446 1.1778 -2.0738 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.0761 -0.2740 -1.8259 C ... |
CHEMBL1644::en0_A9:S;A13:R;A22:S | CHEMBL1644 | 0 | 3 | 8,164 | [
"\n RDKit 3D\n\n 42 44 0 0 0 0 0 0 0 0999 V2000\n 4.6046 -1.3290 -1.6210 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.6407 -0.8612 -0.7060 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.7909 0.5243 -0.0564 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.1053 1.2963 0.0934 C ... |
CHEMBL1641::en0_A1:R;A10:S;A11:S;A12:R;A15:R;A17:R;A20:R | CHEMBL1641 | 0 | 2 | 8,167 | [
"\n RDKit 3D\n\n 61 64 0 0 0 0 0 0 0 0999 V2000\n -3.0727 0.4239 1.9745 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.6723 0.5732 0.6152 C 0 0 2 0 0 0 0 0 0 0 0 0\n -2.7154 2.3183 0.4221 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.0443 2.8382 0.5320 C ... |
CHEMBL1639::en4_A10:R;A12:S;A14:S;A17:S | CHEMBL1639 | 4 | 7 | 8,169 | [
"\n RDKit 3D\n\n 92 92 0 0 0 0 0 0 0 0999 V2000\n 10.6178 -1.2970 -4.0626 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.7608 -0.4591 -3.9150 O 0 0 0 0 0 0 0 0 0 0 0 0\n 8.6496 -0.5727 -3.1588 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.8126 0.6034 -3.1105 C ... |
CHEMBL1641::en2_A1:R;A10:R;A11:S;A12:R;A15:R;A17:R;A20:R | CHEMBL1641 | 2 | 2 | 8,176 | [
"\n RDKit 3D\n\n 61 64 0 0 0 0 0 0 0 0999 V2000\n -3.2945 -2.2495 0.1037 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.9566 -0.9412 0.3798 C 0 0 2 0 0 0 0 0 0 0 0 0\n -3.5172 -0.2586 1.7193 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.9541 -0.3632 1.7644 C ... |
CHEMBL1639::en2_A10:R;A12:R;A14:R;A17:S | CHEMBL1639 | 2 | 9 | 8,178 | [
"\n RDKit 3D\n\n 92 92 0 0 0 0 0 0 0 0999 V2000\n 7.8262 4.0365 0.3762 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.5604 2.6037 1.0477 O 0 0 0 0 0 0 0 0 0 0 0 0\n 8.5970 1.8352 0.9901 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.8607 1.1682 -0.3996 C ... |
CHEMBL163::en4_A12:S;A16:R;A25:R;A27:S | CHEMBL163 | 4 | 12 | 8,187 | [
"\n RDKit 3D\n\n 98101 0 0 0 0 0 0 0 0999 V2000\n 10.1662 1.2184 0.9645 C 0 0 0 0 0 0 0 0 0 0 0 0\n 10.1210 2.5427 0.9742 C 0 0 0 0 0 0 0 0 0 0 0 0\n 10.7864 3.4362 2.1859 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.7939 3.0963 0.8851 C ... |
CHEMBL1644::en4_A9:S;A13:R;A22:R | CHEMBL1644 | 4 | 3 | 8,199 | [
"\n RDKit 3D\n\n 42 44 0 0 0 0 0 0 0 0999 V2000\n -5.9711 -1.2566 -0.4791 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.5361 -1.0880 0.1332 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.9478 0.3544 0.1150 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.4177 1.6159 -0.3388 C ... |
CHEMBL1641::en3_A1:S;A10:R;A11:S;A12:R;A15:R;A17:R;A20:R | CHEMBL1641 | 3 | 2 | 8,202 | [
"\n RDKit 3D\n\n 61 64 0 0 0 0 0 0 0 0999 V2000\n -4.1160 0.6031 -1.2304 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.0210 0.3523 0.0487 C 0 0 1 0 0 0 0 0 0 0 0 0\n -3.2464 1.8049 0.9276 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.5719 1.7927 1.5014 C ... |
CHEMBL1650443::en0_A10:S | CHEMBL1650443 | 0 | 4 | 8,204 | [
"\n RDKit 3D\n\n 46 48 0 0 0 0 0 0 0 0999 V2000\n 1.0140 4.3904 -1.9586 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.4036 3.0935 -1.2142 N 0 0 0 0 0 0 0 0 0 0 0 0\n -0.9552 3.1967 -1.4019 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.4670 3.9525 -2.1074 O ... |
CHEMBL1639::en3_A10:S;A12:R;A14:R;A17:S | CHEMBL1639 | 3 | 8 | 8,208 | [
"\n RDKit 3D\n\n 92 92 0 0 0 0 0 0 0 0999 V2000\n 6.5463 4.8883 2.5266 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.5544 4.3997 1.6086 O 0 0 0 0 0 0 0 0 0 0 0 0\n 7.8657 3.2465 1.4402 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.8090 2.3917 0.8254 C ... |
CHEMBL1644::en1_A9:R;A13:R;A22:S | CHEMBL1644 | 1 | 3 | 8,216 | [
"\n RDKit 3D\n\n 42 44 0 0 0 0 0 0 0 0999 V2000\n -5.4810 1.6132 -1.4276 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.1152 0.8912 -0.7583 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.5986 -0.1184 -1.0139 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.1564 -1.1459 -1.9209 C ... |
CHEMBL1628385::en2_A10:S;A14:S;A15:R;A19:S;A26:R;A33:S;A36:S;A38:S | CHEMBL1628385 | 2 | 12 | 8,219 | [
"\n RDKit 3D\n\n 78 81 0 0 0 0 0 0 0 0999 V2000\n -3.0957 0.9499 -2.5792 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.8271 1.2814 -1.0611 C 0 0 0 0 0 0 0 0 0 0 0 0\n -7.4481 0.3173 -3.1375 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.2749 1.8633 0.4048 S ... |
CHEMBL1641::en1_A1:S;A10:S;A11:S;A12:R;A15:R;A17:R;A20:R | CHEMBL1641 | 1 | 1 | 8,231 | [
"\n RDKit 3D\n\n 61 64 0 0 0 0 0 0 0 0999 V2000\n -4.0217 -1.5461 -0.2957 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.0264 -0.5440 -0.5167 C 0 0 1 0 0 0 0 0 0 0 0 0\n -2.8006 -0.2146 -2.0396 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.0178 0.0686 -2.7687 C ... |
CHEMBL1630578::en1_A1:S;A3:R;A4:S;A13:S;A18:S;A20:R | CHEMBL1630578 | 1 | 5 | 8,232 | [
"\n RDKit 3D\n\n 98105 0 0 0 0 0 0 0 0999 V2000\n 2.3553 0.9815 2.9655 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.9812 0.4801 1.6763 C 0 0 1 0 0 0 0 0 0 0 0 0\n 4.5490 0.5434 1.6456 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.8883 -0.9666 1.3070 C ... |
CHEMBL1650443::en1_A10:R | CHEMBL1650443 | 1 | 3 | 8,237 | [
"\n RDKit 3D\n\n 46 48 0 0 0 0 0 0 0 0999 V2000\n 1.2828 3.9731 0.3113 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.6475 2.5390 0.1827 N 0 0 0 0 0 0 0 0 0 0 0 0\n -0.3981 2.8085 -0.7236 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.6015 3.8206 -1.2640 O ... |
CHEMBL1645462::en0_A8:S | CHEMBL1645462 | 0 | 7 | 8,240 | [
"\n RDKit 3D\n\n 66 71 0 0 0 0 0 0 0 0999 V2000\n -0.9656 0.5232 -1.2905 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.4393 0.3123 0.2006 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.6065 1.0381 0.6326 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.4545 1.6178 -0.2016 N ... |
CHEMBL1650818::en2_A11:S;A15:R;A25:S | CHEMBL1650818 | 2 | 4 | 8,247 | [
"\n RDKit 3D\n\n 63 65 0 0 0 0 0 0 0 0999 V2000\n -7.0898 -0.5589 -1.8231 C 0 0 0 0 0 0 0 0 0 0 0 0\n -6.1588 -1.0739 -0.4795 C 0 0 0 0 0 0 0 0 0 0 0 0\n -6.5468 -2.1984 0.1169 C 0 0 0 0 0 0 0 0 0 0 0 0\n -6.1934 0.2265 0.5477 C ... |
CHEMBL1630578::en3_A1:S;A3:S;A4:S;A13:S;A18:S;A20:R | CHEMBL1630578 | 3 | 7 | 8,251 | [
"\n RDKit 3D\n\n 98105 0 0 0 0 0 0 0 0999 V2000\n 1.6910 -0.6424 3.1724 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.4846 0.0847 2.2943 C 0 0 1 0 0 0 0 0 0 0 0 0\n 4.0338 0.3650 2.5197 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.6868 0.4645 1.1095 C ... |
CHEMBL163::en0_A12:S;A16:R;A25:S;A27:S | CHEMBL163 | 0 | 15 | 8,258 | [
"\n RDKit 3D\n\n 98101 0 0 0 0 0 0 0 0999 V2000\n -7.1583 -1.5548 2.7035 C 0 0 0 0 0 0 0 0 0 0 0 0\n -6.8637 -2.3115 1.3969 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.5446 -2.9052 1.3011 C 0 0 0 0 0 0 0 0 0 0 0 0\n -6.7456 -1.0246 0.3909 C ... |
CHEMBL1650818::en3_A11:R;A15:R;A25:S | CHEMBL1650818 | 3 | 4 | 8,273 | [
"\n RDKit 3D\n\n 63 65 0 0 0 0 0 0 0 0999 V2000\n -7.0262 -1.2627 -0.4971 C 0 0 0 0 0 0 0 0 0 0 0 0\n -6.9461 0.0743 -0.3989 C 0 0 0 0 0 0 0 0 0 0 0 0\n -7.4010 0.8239 0.9440 C 0 0 0 0 0 0 0 0 0 0 0 0\n -7.7210 0.7725 -1.5417 C ... |
CHEMBL1639::en1_A10:S;A12:S;A14:R;A17:S | CHEMBL1639 | 1 | 10 | 8,277 | [
"\n RDKit 3D\n\n 92 92 0 0 0 0 0 0 0 0999 V2000\n 8.5878 -0.4798 -3.6897 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.9698 0.4671 -3.1759 O 0 0 0 0 0 0 0 0 0 0 0 0\n 8.0385 0.9327 -1.7957 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.2931 -0.0885 -0.9668 C ... |
CHEMBL1641::en4_A1:R;A10:S;A11:R;A12:R;A15:R;A17:R;A20:R | CHEMBL1641 | 4 | 2 | 8,287 | [
"\n RDKit 3D\n\n 61 64 0 0 0 0 0 0 0 0999 V2000\n -4.1094 0.8197 0.9253 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.1666 0.1735 -0.1709 C 0 0 2 0 0 0 0 0 0 0 0 0\n -3.5555 1.1854 -1.4246 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.9420 0.9523 -1.7742 C ... |
CHEMBL1650::en2_A7:S;A11:S;A12:S;A21:R;A23:R;A27:S | CHEMBL1650 | 2 | 1 | 8,289 | [
"\n RDKit 3D\n\n 59 62 0 0 0 0 0 0 0 0999 V2000\n 7.0810 -1.0803 0.3011 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.9502 -1.2362 1.2850 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.7740 -1.7049 2.2404 O 0 0 0 0 0 0 0 0 0 0 0 0\n 5.1810 -0.1413 0.8220 O ... |
CHEMBL1651906::en1_A7:R;A8:R;A11:R;A14:R;A16:R | CHEMBL1651906 | 1 | 1 | 8,290 | [
"\n RDKit 3D\n\n 33 33 0 0 0 0 0 0 0 0999 V2000\n 3.7575 1.2324 0.0525 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.4138 -0.2356 0.7142 N 0 0 0 0 0 0 0 0 0 0 0 0\n 4.2421 -0.7909 1.4233 N 0 0 0 0 0 0 0 0 0 0 0 0\n 5.4498 -0.4099 1.6341 O ... |
CHEMBL1650818::en4_A11:S;A15:S;A25:R | CHEMBL1650818 | 4 | 3 | 8,291 | [
"\n RDKit 3D\n\n 63 65 0 0 0 0 0 0 0 0999 V2000\n 7.6553 -2.1987 -0.0332 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.4499 -1.7530 0.5713 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.4284 -2.6081 0.8719 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.8364 -0.7285 1.8130 C ... |
CHEMBL16498::en0_A3:R;A29:R | CHEMBL16498 | 0 | 13 | 8,294 | [
"\n RDKit 3D\n\n 73 78 0 0 0 0 0 0 0 0999 V2000\n 7.0297 -4.7658 -2.5118 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.6485 -3.8622 -1.8502 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.5742 -2.7832 -2.4096 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.2721 -1.8644 -1.2831 C ... |
CHEMBL1650::en0_A7:S;A11:R;A12:S;A21:R;A23:R;A27:S | CHEMBL1650 | 0 | 2 | 8,307 | [
"\n RDKit 3D\n\n 59 62 0 0 0 0 0 0 0 0999 V2000\n 5.9289 2.8638 -0.3749 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.7654 1.2471 -0.6874 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.6061 0.5821 -0.7159 O 0 0 0 0 0 0 0 0 0 0 0 0\n 4.5809 1.2505 -1.0361 O ... |
CHEMBL163::en1_A12:R;A16:R;A25:S;A27:S | CHEMBL163 | 1 | 17 | 8,309 | [
"\n RDKit 3D\n\n 98101 0 0 0 0 0 0 0 0999 V2000\n -8.8197 0.0415 -2.8797 C 0 0 0 0 0 0 0 0 0 0 0 0\n -8.1620 -0.5894 -1.4199 C 0 0 0 0 0 0 0 0 0 0 0 0\n -9.0253 0.1057 -0.2818 C 0 0 0 0 0 0 0 0 0 0 0 0\n -6.6757 0.1521 -1.2833 C ... |
CHEMBL1651906::en0_A7:S;A8:R;A11:R;A14:R;A16:R | CHEMBL1651906 | 0 | 1 | 8,326 | [
"\n RDKit 3D\n\n 33 33 0 0 0 0 0 0 0 0999 V2000\n 4.8047 -0.5333 -0.4235 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.6572 -0.0463 0.0008 N 0 0 0 0 0 0 0 0 0 0 0 0\n 3.8032 1.4066 0.3677 N 0 0 0 0 0 0 0 0 0 0 0 0\n 2.8909 2.0204 0.6732 O ... |
CHEMBL1650::en3_A7:R;A11:S;A12:S;A21:R;A23:R;A27:S | CHEMBL1650 | 3 | 1 | 8,327 | [
"\n RDKit 3D\n\n 59 62 0 0 0 0 0 0 0 0999 V2000\n 6.2041 -2.7412 -1.0432 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.1743 -1.9376 -0.9518 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.0781 -1.9263 -1.3283 O 0 0 0 0 0 0 0 0 0 0 0 0\n 5.7097 -0.5560 -0.5349 O ... |
CHEMBL1650::en1_A7:R;A11:R;A12:S;A21:R;A23:R;A27:S | CHEMBL1650 | 1 | 1 | 8,328 | [
"\n RDKit 3D\n\n 59 62 0 0 0 0 0 0 0 0999 V2000\n 5.3387 2.6233 -0.9291 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.1164 1.0138 -0.4290 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.0797 0.2858 -1.1745 O 0 0 0 0 0 0 0 0 0 0 0 0\n 4.9966 1.0934 0.8811 O ... |
CHEMBL1651906::en4_A7:S;A8:R;A11:S;A14:R;A16:R | CHEMBL1651906 | 4 | 1 | 8,329 | [
"\n RDKit 3D\n\n 33 33 0 0 0 0 0 0 0 0999 V2000\n 4.1256 -0.5556 0.0193 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.8397 0.6475 0.0108 N 0 0 0 0 0 0 0 0 0 0 0 0\n 4.7428 1.8206 -0.2812 N 0 0 0 0 0 0 0 0 0 0 0 0\n 5.9393 1.4365 -0.6395 O ... |
CHEMBL163::en2_A12:S;A16:S;A25:S;A27:S | CHEMBL163 | 2 | 19 | 8,330 | [
"\n RDKit 3D\n\n 98101 0 0 0 0 0 0 0 0999 V2000\n -7.8350 1.6464 -0.4961 C 0 0 0 0 0 0 0 0 0 0 0 0\n -7.3847 0.5992 -1.6091 C 0 0 0 0 0 0 0 0 0 0 0 0\n -7.8260 1.4887 -2.9083 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.7954 0.5818 -1.6819 C ... |
CHEMBL16498::en2_A3:S;A29:S | CHEMBL16498 | 2 | 9 | 8,349 | [
"\n RDKit 3D\n\n 73 78 0 0 0 0 0 0 0 0999 V2000\n 10.2450 2.5192 0.0631 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.3557 1.4434 0.0442 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.9984 0.6099 1.0440 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.6046 0.3129 0.7593 C ... |
CHEMBL1650818::en1_A11:R;A15:S;A25:S | CHEMBL1650818 | 1 | 4 | 8,358 | [
"\n RDKit 3D\n\n 63 65 0 0 0 0 0 0 0 0999 V2000\n -8.2600 0.3361 0.0072 C 0 0 0 0 0 0 0 0 0 0 0 0\n -6.8718 0.6741 -0.4967 C 0 0 0 0 0 0 0 0 0 0 0 0\n -6.6340 0.3072 -1.9037 C 0 0 0 0 0 0 0 0 0 0 0 0\n -6.7824 2.3802 -0.5617 C ... |
CHEMBL1650::en4_A7:S;A11:R;A12:R;A21:R;A23:R;A27:S | CHEMBL1650 | 4 | 1 | 8,362 | [
"\n RDKit 3D\n\n 59 62 0 0 0 0 0 0 0 0999 V2000\n 7.2633 -0.2549 -1.7146 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.3393 -0.6730 -0.5252 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.1955 -1.4770 0.0805 O 0 0 0 0 0 0 0 0 0 0 0 0\n 5.7406 0.6259 -0.3038 O ... |
CHEMBL1615438::en0_A1:S;A4:R;A7:S;A21:R | CHEMBL1615438 | 0 | 1 | 8,363 | [
"\n RDKit 3D\n\n 60 63 0 0 0 0 0 0 0 0999 V2000\n 2.2425 1.9181 0.5835 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.3140 0.9051 -0.6030 C 0 0 2 0 0 0 0 0 0 0 0 0\n 0.9115 0.6757 -0.9261 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.5204 -0.2457 0.1120 N ... |
CHEMBL1650818::en0_A11:S;A15:S;A25:S | CHEMBL1650818 | 0 | 4 | 8,364 | [
"\n RDKit 3D\n\n 63 65 0 0 0 0 0 0 0 0999 V2000\n -6.2359 1.7173 0.1114 C 0 0 0 0 0 0 0 0 0 0 0 0\n -6.4110 0.0456 0.5394 C 0 0 0 0 0 0 0 0 0 0 0 0\n -6.9188 -0.4658 -0.6970 C 0 0 0 0 0 0 0 0 0 0 0 0\n -7.2869 0.1061 1.6958 C ... |
CHEMBL1628385::en3_A10:R;A11:S;A12:R;A13:R;A16:S;A24:S;A33:R;A35:S;A36:S | CHEMBL1628385 | 3 | 4 | 8,368 | [
"\n RDKit 3D\n\n 78 81 0 0 0 0 0 0 0 0999 V2000\n -5.2658 -1.2614 1.6771 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.1010 1.3687 0.8222 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.9274 2.7080 1.4056 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.4764 0.2041 2.1790 S ... |
CHEMBL1651913::en0_A12:R;A14:R | CHEMBL1651913 | 0 | 4 | 8,372 | [
"\n RDKit 3D\n\n 46 47 0 0 0 0 0 0 0 0999 V2000\n -7.1409 0.4833 -1.6547 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.6774 0.0176 -1.4296 O 0 0 0 0 0 0 0 0 0 0 0 0\n -5.1360 -0.0056 -0.1984 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.7919 -0.0741 0.9760 C ... |
CHEMBL16498::en1_A3:S;A29:R | CHEMBL16498 | 1 | 11 | 8,376 | [
"\n RDKit 3D\n\n 73 78 0 0 0 0 0 0 0 0999 V2000\n -10.5741 -2.1109 -0.0017 C 0 0 0 0 0 0 0 0 0 0 0 0\n -9.4215 -1.5569 -0.1041 C 0 0 0 0 0 0 0 0 0 0 0 0\n -8.4486 -1.4559 -1.2779 C 0 0 0 0 0 0 0 0 0 0 0 0\n -7.1312 -0.6713 -0.9004 C ... |
CHEMBL1651913::en3_A12:S;A14:S | CHEMBL1651913 | 3 | 4 | 8,387 | [
"\n RDKit 3D\n\n 46 47 0 0 0 0 0 0 0 0999 V2000\n 7.2684 -1.7116 -0.2337 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.0734 -1.7797 0.4352 O 0 0 0 0 0 0 0 0 0 0 0 0\n 5.2670 -0.6128 -0.0626 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.6654 0.2329 -1.0947 C ... |
CHEMBL1651913::en1_A12:S;A14:R | CHEMBL1651913 | 1 | 5 | 8,391 | [
"\n RDKit 3D\n\n 46 47 0 0 0 0 0 0 0 0999 V2000\n -7.9437 0.3566 0.4463 C 0 0 0 0 0 0 0 0 0 0 0 0\n -6.5989 0.4919 0.0137 O 0 0 0 0 0 0 0 0 0 0 0 0\n -5.4676 0.0754 0.4891 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.3914 -0.9329 1.4821 C ... |
CHEMBL1651913::en2_A12:R;A14:S | CHEMBL1651913 | 2 | 5 | 8,396 | [
"\n RDKit 3D\n\n 46 47 0 0 0 0 0 0 0 0999 V2000\n 7.0476 -0.1147 -1.9463 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.0419 -1.0001 -1.2845 O 0 0 0 0 0 0 0 0 0 0 0 0\n 5.1529 -0.0806 -0.5766 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.2863 1.2538 -0.3489 C ... |
CHEMBL1651906::en2_A7:S;A8:S;A11:R;A14:R;A16:R | CHEMBL1651906 | 2 | 1 | 8,401 | [
"\n RDKit 3D\n\n 33 33 0 0 0 0 0 0 0 0999 V2000\n 3.3143 -0.1582 -1.3774 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.4426 0.2133 0.0637 N 0 0 0 0 0 0 0 0 0 0 0 0\n 4.4637 1.1458 0.5252 N 0 0 0 0 0 0 0 0 0 0 0 0\n 5.4849 1.3068 -0.2345 O ... |
CHEMBL1651906::en3_A7:R;A8:S;A11:R;A14:R;A16:R | CHEMBL1651906 | 3 | 1 | 8,402 | [
"\n RDKit 3D\n\n 33 33 0 0 0 0 0 0 0 0999 V2000\n -3.9069 -1.1179 0.0492 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.9172 0.1218 0.0126 N 0 0 0 0 0 0 0 0 0 0 0 0\n -5.1526 0.7586 0.1376 N 0 0 0 0 0 0 0 0 0 0 0 0\n -5.3320 1.8954 0.0132 O ... |
CHEMBL1649931::en1_A4:S;A8:S;A11:R;A13:S | CHEMBL1649931 | 1 | 4 | 8,403 | [
"\n RDKit 3D\n\n 77 81 0 0 0 0 0 0 0 0999 V2000\n -6.9795 2.7402 -1.0483 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.9350 1.4495 -1.3783 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.2943 1.6841 -2.4293 O 0 0 0 0 0 0 0 0 0 0 0 0\n -5.6999 0.6339 -0.4777 N ... |
CHEMBL165643::en0_A2:S;A19:R;A26:S | CHEMBL165643 | 0 | 1 | 8,407 | [
"\n RDKit 3D\n\n 52 56 0 0 0 0 0 0 0 0999 V2000\n -3.3155 2.5992 -1.0041 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.6077 1.0142 -1.0254 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.7622 0.7387 0.1828 C 0 0 2 0 0 0 0 0 0 0 0 0\n -2.4695 0.7912 1.4910 C ... |
CHEMBL165643::en1_A2:R;A19:R;A26:S | CHEMBL165643 | 1 | 1 | 8,408 | [
"\n RDKit 3D\n\n 52 56 0 0 0 0 0 0 0 0999 V2000\n -2.1704 -0.6614 -2.3401 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.1299 -1.5399 -1.2616 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.4393 -1.2011 0.2320 C 0 0 1 0 0 0 0 0 0 0 0 0\n -2.7100 -1.9150 0.5363 C ... |
CHEMBL1652606::en0_A14:S;A28:S;A41:S | CHEMBL1652606 | 0 | 7 | 8,409 | [
"\n RDKit 3D\n\n 73 78 0 0 0 0 0 0 0 0999 V2000\n 7.2324 1.0452 1.8545 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.8531 0.3954 0.6562 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.2592 0.3330 0.5885 O 0 0 0 0 0 0 0 0 0 0 0 0\n 9.6074 -0.0860 -0.6846 C ... |
CHEMBL165643::en4_A2:S;A19:R;A26:R | CHEMBL165643 | 4 | 1 | 8,416 | [
"\n RDKit 3D\n\n 52 56 0 0 0 0 0 0 0 0999 V2000\n -2.3342 0.2610 -2.9319 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.7920 -0.6479 -1.5556 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.8859 0.3994 -0.2685 C 0 0 2 0 0 0 0 0 0 0 0 0\n -3.2902 0.6286 0.0494 C ... |
CHEMBL1652606::en2_A14:S;A28:R;A41:S | CHEMBL1652606 | 2 | 5 | 8,417 | [
"\n RDKit 3D\n\n 73 78 0 0 0 0 0 0 0 0999 V2000\n -9.1318 -1.2361 2.5173 C 0 0 0 0 0 0 0 0 0 0 0 0\n -9.3935 -1.8372 1.2426 C 0 0 0 0 0 0 0 0 0 0 0 0\n -10.6144 -1.4640 0.7661 O 0 0 0 0 0 0 0 0 0 0 0 0\n -10.5731 -1.9540 -0.5084 C ... |
CHEMBL1652606::en1_A14:R;A28:S;A41:S | CHEMBL1652606 | 1 | 7 | 8,422 | [
"\n RDKit 3D\n\n 73 78 0 0 0 0 0 0 0 0999 V2000\n -8.7931 1.1456 0.9808 C 0 0 0 0 0 0 0 0 0 0 0 0\n -8.4841 1.7999 -0.1061 C 0 0 0 0 0 0 0 0 0 0 0 0\n -9.1176 3.2007 -0.2016 O 0 0 0 0 0 0 0 0 0 0 0 0\n -8.6658 3.7546 -1.3606 C ... |
CHEMBL165643::en2_A2:S;A19:S;A26:S | CHEMBL165643 | 2 | 1 | 8,429 | [
"\n RDKit 3D\n\n 52 56 0 0 0 0 0 0 0 0999 V2000\n -2.2253 -3.4482 -1.1345 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.5566 -2.7236 0.0390 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.3758 -1.0232 -0.3666 C 0 0 2 0 0 0 0 0 0 0 0 0\n -2.5980 -0.4939 -0.9469 C ... |
CHEMBL1649931::en2_A4:R;A8:R;A11:S;A13:S | CHEMBL1649931 | 2 | 5 | 8,430 | [
"\n RDKit 3D\n\n 77 81 0 0 0 0 0 0 0 0999 V2000\n -8.5687 2.2849 -0.9719 C 0 0 0 0 0 0 0 0 0 0 0 0\n -7.0822 2.0339 -0.2905 C 0 0 0 0 0 0 0 0 0 0 0 0\n -6.4867 3.2028 0.1926 O 0 0 0 0 0 0 0 0 0 0 0 0\n -6.3973 0.9870 -0.3890 N ... |
CHEMBL165643::en3_A2:R;A19:S;A26:S | CHEMBL165643 | 3 | 1 | 8,435 | [
"\n RDKit 3D\n\n 52 56 0 0 0 0 0 0 0 0999 V2000\n -1.6127 -0.4454 2.1909 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.3283 0.3266 1.4348 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.6413 1.1841 0.1886 C 0 0 1 0 0 0 0 0 0 0 0 0\n -2.6388 2.0237 -0.5020 C ... |
CHEMBL1630575::en2_A2:S;A5:S;A18:R;A20:R;A22:R;A30:R;A31:S;A38:S;A39:R;A47:S;A48:R;A50:S;A62:R;A64:S;A70:R;A71:S | CHEMBL1630575 | 2 | 7 | 8,436 | [
"\n RDKit 3D\n\n165168 0 0 0 0 0 0 0 0999 V2000\n 16.8210 2.9171 -0.1984 C 0 0 0 0 0 0 0 0 0 0 0 0\n 15.4893 2.3711 -0.5288 C 0 0 0 0 0 0 0 0 0 0 0 0\n 14.8987 1.4308 0.2627 C 0 0 2 0 0 0 0 0 0 0 0 0\n 15.6435 0.0659 -0.1033 C ... |
CHEMBL1652606::en3_A14:R;A28:R;A41:S | CHEMBL1652606 | 3 | 5 | 8,443 | [
"\n RDKit 3D\n\n 73 78 0 0 0 0 0 0 0 0999 V2000\n -11.0557 -0.7391 -0.6062 C 0 0 0 0 0 0 0 0 0 0 0 0\n -10.0234 -1.7592 -1.2866 C 0 0 0 0 0 0 0 0 0 0 0 0\n -10.0357 -1.5296 -2.6375 O 0 0 0 0 0 0 0 0 0 0 0 0\n -8.9763 -2.3840 -3.1017 C ... |
CHEMBL1651649::en2_A1:R;A3:S;A5:R;A8:S;A10:R;A13:S;A14:S;A17:S;A19:R;A28:S;A33:R | CHEMBL1651649 | 2 | 1 | 8,448 | [
"\n RDKit 3D\n\n 79 84 0 0 0 0 0 0 0 0999 V2000\n 5.4883 -0.4343 -2.6436 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.7829 0.1730 -1.2636 C 0 0 1 0 0 0 0 0 0 0 0 0\n 5.3748 -0.3843 -0.1604 O 0 0 0 0 0 0 0 0 0 0 0 0\n 5.2653 0.3565 0.9903 C ... |
CHEMBL1652606::en4_A14:S;A28:S;A41:R | CHEMBL1652606 | 4 | 5 | 8,449 | [
"\n RDKit 3D\n\n 73 78 0 0 0 0 0 0 0 0999 V2000\n -7.2244 -3.2101 -1.3435 C 0 0 0 0 0 0 0 0 0 0 0 0\n -8.5037 -3.1057 -1.7241 C 0 0 0 0 0 0 0 0 0 0 0 0\n -9.0855 -3.8349 -2.5594 O 0 0 0 0 0 0 0 0 0 0 0 0\n -10.2209 -3.3936 -2.8893 C ... |
CHEMBL1651649::en4_A1:S;A3:R;A5:S;A8:S;A10:R;A13:R;A14:R;A17:R;A19:S;A28:S;A33:S | CHEMBL1651649 | 4 | 1 | 8,454 | [
"\n RDKit 3D\n\n 79 84 0 0 0 0 0 0 0 0999 V2000\n 6.1419 2.7554 0.3659 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.8671 1.8018 -0.8126 C 0 0 2 0 0 0 0 0 0 0 0 0\n 4.7224 1.2355 -0.6278 O 0 0 0 0 0 0 0 0 0 0 0 0\n 5.0700 -0.1106 -0.1685 C ... |
CHEMBL1650559::en0_A2:S;A3:S;A5:S;A7:S;A8:S;A10:R;A12:R;A22:R;A24:R;A27:R;A31:R;A38:S | CHEMBL1650559 | 0 | 4 | 8,455 | [
"\n RDKit 3D\n\n 89 91 0 0 0 0 0 0 0 0999 V2000\n -4.0031 -2.2840 3.5469 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.1879 -1.2576 3.3414 N 0 0 0 0 0 0 0 0 0 0 0 0\n -3.1498 -0.5974 1.9529 C 0 0 1 0 0 0 0 0 0 0 0 0\n -2.6383 -1.7697 1.0190 C ... |
CHEMBL1650559::en1_A2:S;A3:S;A5:R;A7:S;A8:R;A10:R;A12:S;A22:R;A24:R;A27:R;A31:R;A38:R | CHEMBL1650559 | 1 | 3 | 8,459 | [
"\n RDKit 3D\n\n 89 91 0 0 0 0 0 0 0 0999 V2000\n -6.7044 -3.9809 0.9650 C 0 0 0 0 0 0 0 0 0 0 0 0\n -6.1763 -4.5483 -0.2669 N 0 0 0 0 0 0 0 0 0 0 0 0\n -5.0708 -3.5482 -0.8796 C 0 0 1 0 0 0 0 0 0 0 0 0\n -4.8435 -2.1333 -0.4008 C ... |
CHEMBL1650559::en4_A2:R;A3:R;A5:S;A7:S;A8:R;A10:R;A12:R;A22:R;A24:S;A27:R;A31:S;A38:S | CHEMBL1650559 | 4 | 3 | 8,462 | [
"\n RDKit 3D\n\n 89 91 0 0 0 0 0 0 0 0999 V2000\n -1.7151 -4.9215 -1.8037 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.6583 -4.2425 -1.1807 N 0 0 0 0 0 0 0 0 0 0 0 0\n -2.9607 -2.9126 -2.0504 C 0 0 2 0 0 0 0 0 0 0 0 0\n -1.8452 -1.7897 -2.0518 C ... |
CHEMBL1650559::en2_A2:R;A3:R;A5:S;A7:S;A8:R;A10:S;A12:S;A22:R;A24:R;A27:S;A31:S;A38:S | CHEMBL1650559 | 2 | 5 | 8,465 | [
"\n RDKit 3D\n\n 89 91 0 0 0 0 0 0 0 0999 V2000\n -2.5511 -5.4413 1.6256 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.9686 -4.3002 1.9707 N 0 0 0 0 0 0 0 0 0 0 0 0\n -3.1451 -3.2960 0.7667 C 0 0 2 0 0 0 0 0 0 0 0 0\n -1.8640 -2.4388 0.4031 C ... |
CHEMBL1630575::en4_A2:R;A5:R;A18:S;A20:R;A22:R;A30:R;A31:R;A38:R;A39:R;A47:S;A48:S;A50:R;A62:R;A64:S;A70:S;A71:R | CHEMBL1630575 | 4 | 5 | 8,470 | [
"\n RDKit 3D\n\n165168 0 0 0 0 0 0 0 0999 V2000\n 16.8361 2.5153 -0.4929 C 0 0 0 0 0 0 0 0 0 0 0 0\n 15.4981 2.0408 -0.8535 C 0 0 0 0 0 0 0 0 0 0 0 0\n 14.5670 1.8926 0.2804 C 0 0 1 0 0 0 0 0 0 0 0 0\n 14.4909 3.0156 1.2571 C ... |
CHEMBL1650559::en3_A2:S;A3:S;A5:R;A7:S;A8:R;A10:R;A12:R;A22:S;A24:R;A27:R;A31:S;A38:R | CHEMBL1650559 | 3 | 5 | 8,475 | [
"\n RDKit 3D\n\n 89 91 0 0 0 0 0 0 0 0999 V2000\n -5.3585 -2.8298 3.6456 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.0339 -2.2994 3.5514 N 0 0 0 0 0 0 0 0 0 0 0 0\n -3.5832 -1.9765 2.1574 C 0 0 1 0 0 0 0 0 0 0 0 0\n -2.8023 -0.6664 1.9266 C ... |
CHEMBL1652611::en3_A2:S;A6:R;A10:R;A11:S;A13:R;A16:R;A18:R;A20:S;A22:S | CHEMBL1652611 | 3 | 2 | 8,480 | [
"\n RDKit 3D\n\n 57 58 0 0 0 0 0 0 0 0999 V2000\n 5.5123 1.0661 1.9254 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.4863 -0.4544 1.2801 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.4826 -0.1981 0.1340 C 0 0 1 0 0 0 0 0 0 0 0 0\n 4.7172 -1.4575 -0.7893 C ... |
CHEMBL1630575::en1_A2:S;A5:R;A18:R;A20:S;A22:R;A30:S;A31:S;A38:S;A39:R;A47:S;A48:S;A50:R;A62:R;A64:S;A70:S;A71:R | CHEMBL1630575 | 1 | 7 | 8,482 | [
"\n RDKit 3D\n\n165168 0 0 0 0 0 0 0 0999 V2000\n 15.1573 0.2734 -3.3649 C 0 0 0 0 0 0 0 0 0 0 0 0\n 13.7740 0.4705 -3.1855 C 0 0 0 0 0 0 0 0 0 0 0 0\n 13.2744 0.9562 -1.7730 C 0 0 2 0 0 0 0 0 0 0 0 0\n 14.0506 2.1245 -1.1430 C ... |
Subsets and Splits
No community queries yet
The top public SQL queries from the community will appear here once available.