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 |
|---|---|---|---|---|---|
CHEMBL220360::en3_A1:R;A19:S | CHEMBL220360 | 3 | 8 | 23,218 | [
"\n RDKit 3D\n\n 61 63 0 0 0 0 0 0 0 0999 V2000\n -1.7565 -1.4904 -3.3989 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.4038 -1.0057 -1.9537 C 0 0 1 0 0 0 0 0 0 0 0 0\n -0.2573 0.1289 -2.1017 N 0 0 0 0 0 0 0 0 0 0 0 0\n 1.0656 -0.1765 -1.6434 C ... |
CHEMBL2218880::en0_A1:S;A3:S;A7:S | CHEMBL2218880 | 0 | 2 | 23,226 | [
"\n RDKit 3D\n\n 41 42 0 0 0 0 0 0 0 0999 V2000\n -3.3082 -2.5677 -0.9714 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.4844 -1.4421 -0.6690 C 0 0 2 0 0 0 0 0 0 0 0 0\n -0.9841 -1.4768 -0.3449 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.1724 -0.1910 -0.1334 C ... |
CHEMBL2181367::en3_A1:R;A3:R;A7:S;A9:S;A20:S | CHEMBL2181367 | 3 | 13 | 23,228 | [
"\n RDKit 3D\n\n 72 76 0 0 0 0 0 0 0 0999 V2000\n 0.9660 -2.0941 -2.1091 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.0855 -0.8367 -1.5392 C 0 0 1 0 0 0 0 0 0 0 0 0\n -0.2086 -0.1946 -1.1286 N 0 0 0 0 0 0 0 0 0 0 0 0\n -0.3758 1.4390 -1.2106 P ... |
CHEMBL2218880::en4_A1:S;A3:S;A7:R | CHEMBL2218880 | 4 | 2 | 23,241 | [
"\n RDKit 3D\n\n 41 42 0 0 0 0 0 0 0 0999 V2000\n -1.2775 1.9965 1.5620 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.8309 0.4356 1.9270 C 0 0 2 0 0 0 0 0 0 0 0 0\n -0.7879 -0.4772 1.7443 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.2757 -0.7247 0.2868 C ... |
CHEMBL2218880::en1_A1:R;A3:S;A7:S | CHEMBL2218880 | 1 | 2 | 23,243 | [
"\n RDKit 3D\n\n 41 42 0 0 0 0 0 0 0 0999 V2000\n -3.2458 -2.0006 -0.7118 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.8429 -1.5132 -0.2428 C 0 0 1 0 0 0 0 0 0 0 0 0\n -1.1628 -0.6792 -1.4930 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.1179 0.4042 -1.1172 C ... |
CHEMBL2218880::en2_A1:S;A3:R;A7:S | CHEMBL2218880 | 2 | 2 | 23,245 | [
"\n RDKit 3D\n\n 41 42 0 0 0 0 0 0 0 0999 V2000\n -2.3509 -2.5462 -1.7670 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.8332 -1.4017 -1.0771 C 0 0 2 0 0 0 0 0 0 0 0 0\n -0.8394 -1.3857 0.0833 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.2022 -0.0862 0.5781 C ... |
CHEMBL220360::en2_A1:S;A19:S | CHEMBL220360 | 2 | 10 | 23,247 | [
"\n RDKit 3D\n\n 61 63 0 0 0 0 0 0 0 0999 V2000\n -1.8521 2.0182 -1.0669 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.3928 1.5643 0.4904 C 0 0 2 0 0 0 0 0 0 0 0 0\n 0.0796 1.6017 0.5280 N 0 0 0 0 0 0 0 0 0 0 0 0\n 0.8740 1.5268 1.6588 C ... |
CHEMBL2218880::en3_A1:R;A3:R;A7:S | CHEMBL2218880 | 3 | 1 | 23,257 | [
"\n RDKit 3D\n\n 41 42 0 0 0 0 0 0 0 0999 V2000\n -3.3729 -0.2964 -2.6443 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.6347 -0.8557 -1.2079 C 0 0 1 0 0 0 0 0 0 0 0 0\n -1.0838 -0.6041 -1.3310 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.3354 -1.1518 -0.0515 C ... |
CHEMBL2219422::en0_A13:S | CHEMBL2219422 | 0 | 4 | 23,258 | [
"\n RDKit 3D\n\n 44 46 0 0 0 0 0 0 0 0999 V2000\n -6.8853 1.4353 -0.2433 C 0 0 0 0 0 0 0 0 0 0 0 0\n -6.6003 -0.1834 -0.1648 N 0 0 0 0 0 0 0 0 0 0 0 0\n -7.6116 -0.7874 -0.1727 N 0 0 0 0 0 0 0 0 0 0 0 0\n -7.0542 -2.0543 -0.1284 C ... |
CHEMBL2218906::en2_A7:R;A11:R;A12:R;A17:R | CHEMBL2218906 | 2 | 5 | 23,262 | [
"\n RDKit 3D\n\n 61 61 0 0 0 0 0 0 0 0999 V2000\n -8.1003 2.2862 -0.1181 C 0 0 0 0 0 0 0 0 0 0 0 0\n -6.5966 1.8675 -0.5186 C 0 0 0 0 0 0 0 0 0 0 0 0\n -6.1294 0.8155 -0.0979 O 0 0 0 0 0 0 0 0 0 0 0 0\n -4.7223 0.4952 -0.4827 C ... |
CHEMBL2219422::en1_A13:R | CHEMBL2219422 | 1 | 4 | 23,267 | [
"\n RDKit 3D\n\n 44 46 0 0 0 0 0 0 0 0999 V2000\n -4.7858 -1.7986 0.2931 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.2774 -1.3149 -0.7245 N 0 0 0 0 0 0 0 0 0 0 0 0\n -6.3175 -1.5566 -1.3271 N 0 0 0 0 0 0 0 0 0 0 0 0\n -6.5225 -0.7836 -2.3228 C ... |
CHEMBL2111177::en4_A1:S;A4:R;A5:R;A13:S;A21:S | CHEMBL2111177 | 4 | 1 | 23,271 | [
"\n RDKit 3D\n\n 66 71 0 0 0 0 0 0 0 0999 V2000\n -3.2324 0.1087 -1.8854 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.7661 0.2720 -0.3425 C 0 0 2 0 0 0 0 0 0 0 0 0\n -1.4392 1.3620 -0.3547 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.1255 0.5163 0.0861 C ... |
CHEMBL218650::en0_A1:R | CHEMBL218650 | 0 | 9 | 23,272 | [
"\n RDKit 3D\n\n 63 67 0 0 0 0 0 0 0 0999 V2000\n -6.3611 -3.1957 -0.7952 C 0 0 0 0 0 0 0 0 0 0 0 0\n -6.0057 -1.8984 -0.7976 C 0 0 2 0 0 0 0 0 0 0 0 0\n -4.8281 -1.4091 -1.8041 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.5197 -1.9209 -1.3157 O ... |
CHEMBL221959::en0_A1:R;A11:R | CHEMBL221959 | 0 | 2 | 23,281 | [
"\n RDKit 3D\n\n 43 45 0 0 0 0 0 0 0 0999 V2000\n 0.4950 1.8497 -0.6718 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.2964 0.8919 0.7255 C 0 0 2 0 0 0 0 0 0 0 0 0\n 1.6350 0.8759 1.5282 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.7449 0.0366 0.7081 C ... |
CHEMBL221959::en1_A1:S;A11:R | CHEMBL221959 | 1 | 2 | 23,283 | [
"\n RDKit 3D\n\n 43 45 0 0 0 0 0 0 0 0999 V2000\n 0.3161 0.2391 -2.4969 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.0329 -0.0308 -1.0051 C 0 0 1 0 0 0 0 0 0 0 0 0\n 2.1805 1.2550 -0.9107 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.7935 1.3193 0.5298 C ... |
CHEMBL2218906::en1_A7:S;A11:S;A12:R;A17:R | CHEMBL2218906 | 1 | 6 | 23,285 | [
"\n RDKit 3D\n\n 61 61 0 0 0 0 0 0 0 0999 V2000\n -7.3630 0.8122 -0.2178 C 0 0 0 0 0 0 0 0 0 0 0 0\n -6.1329 1.6186 -0.2590 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.9109 1.2847 -0.7820 O 0 0 0 0 0 0 0 0 0 0 0 0\n -4.1144 0.3394 0.0217 C ... |
CHEMBL221959::en2_A1:R;A11:S | CHEMBL221959 | 2 | 3 | 23,291 | [
"\n RDKit 3D\n\n 43 45 0 0 0 0 0 0 0 0999 V2000\n -0.6506 -2.5213 -0.7831 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.5245 -1.6870 -0.9614 C 0 0 2 0 0 0 0 0 0 0 0 0\n 1.8799 -1.8670 -0.3477 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.0464 -0.8660 -0.6516 C ... |
CHEMBL221959::en3_A1:S;A11:S | CHEMBL221959 | 3 | 2 | 23,294 | [
"\n RDKit 3D\n\n 43 45 0 0 0 0 0 0 0 0999 V2000\n -1.1134 -0.7955 1.7203 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.9814 -1.8899 0.5907 C 0 0 1 0 0 0 0 0 0 0 0 0\n -2.3260 -2.4025 0.4228 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.1792 -1.6756 -0.5419 C ... |
CHEMBL2111177::en2_A1:S;A4:S;A5:S;A13:S;A21:S | CHEMBL2111177 | 2 | 1 | 23,296 | [
"\n RDKit 3D\n\n 66 71 0 0 0 0 0 0 0 0999 V2000\n 2.9039 -1.1772 -1.0753 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.8899 -0.5405 0.3050 C 0 0 2 0 0 0 0 0 0 0 0 0\n 1.9887 -0.9303 1.3199 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.6205 -0.8044 0.8476 C ... |
CHEMBL2111177::en0_A1:S;A4:R;A5:S;A13:S;A21:S | CHEMBL2111177 | 0 | 1 | 23,297 | [
"\n RDKit 3D\n\n 66 71 0 0 0 0 0 0 0 0999 V2000\n -3.0138 1.3652 -1.2172 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.8674 0.0912 -0.0252 C 0 0 2 0 0 0 0 0 0 0 0 0\n -2.0979 0.8490 1.2078 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.5920 0.2510 1.3314 C ... |
CHEMBL218394::en0_A8:S;A13:R;A14:S;A15:R;A19:R | CHEMBL218394 | 0 | 9 | 23,298 | [
"\n RDKit 3D\n\n 82 84 0 0 0 0 0 0 0 0999 V2000\n 3.0329 3.3564 0.2799 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.2528 2.2043 1.5737 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.2296 2.7464 2.6324 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.7699 2.4815 2.1627 C ... |
CHEMBL2111177::en1_A1:R;A4:R;A5:S;A13:S;A21:S | CHEMBL2111177 | 1 | 1 | 23,307 | [
"\n RDKit 3D\n\n 66 71 0 0 0 0 0 0 0 0999 V2000\n 2.5619 -2.0739 -0.7421 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.6399 -0.7452 -0.6196 C 0 0 1 0 0 0 0 0 0 0 0 0\n 2.0088 0.0252 -1.8852 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.5705 -0.1608 -1.8502 C ... |
CHEMBL2220079::en1_A5:R;A8:S;A9:R;A13:S;A18:S | CHEMBL2220079 | 1 | 1 | 23,308 | [
"\n RDKit 3D\n\n 48 50 0 0 0 0 0 0 0 0999 V2000\n -3.2622 -2.9790 -0.9026 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.2810 -2.2751 0.0070 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.5990 -0.7913 0.2508 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.7357 -0.1699 -0.3662 C ... |
CHEMBL2111177::en3_A1:R;A4:S;A5:S;A13:S;A21:S | CHEMBL2111177 | 3 | 1 | 23,309 | [
"\n RDKit 3D\n\n 66 71 0 0 0 0 0 0 0 0999 V2000\n -3.5036 1.2797 -0.7401 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.0062 -0.1175 0.2199 C 0 0 1 0 0 0 0 0 0 0 0 0\n -2.6183 -1.0917 -0.7137 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.1837 -1.0354 -1.4422 C ... |
CHEMBL2218906::en3_A7:S;A11:R;A12:R;A17:R | CHEMBL2218906 | 3 | 5 | 23,310 | [
"\n RDKit 3D\n\n 61 61 0 0 0 0 0 0 0 0999 V2000\n -4.7316 -3.3014 0.8774 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.7185 -2.1763 1.7435 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.1799 -0.8582 1.0241 O 0 0 0 0 0 0 0 0 0 0 0 0\n -4.8990 -0.4615 -0.0538 C ... |
CHEMBL218394::en1_A8:R;A13:R;A14:S;A15:R;A19:R | CHEMBL218394 | 1 | 5 | 23,315 | [
"\n RDKit 3D\n\n 82 84 0 0 0 0 0 0 0 0999 V2000\n -6.7518 2.6449 -1.3602 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.8367 1.1954 -1.5449 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.9562 1.6205 -2.8042 C 0 0 0 0 0 0 0 0 0 0 0 0\n -6.6414 0.1625 -1.7310 C ... |
CHEMBL2221292::en4_A3:R;A4:S;A7:R | CHEMBL2221292 | 4 | 2 | 23,320 | [
"\n RDKit 3D\n\n 31 33 0 0 0 0 0 0 0 0999 V2000\n 4.9630 -1.9883 -0.6094 O 0 0 0 0 0 0 0 0 0 0 0 0\n 4.1507 -1.5778 -0.0115 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.1164 -1.9628 0.5847 O 0 0 0 0 0 0 0 0 0 0 0 0\n 2.2638 -1.0493 1.0418 C ... |
CHEMBL2218906::en0_A7:R;A11:S;A12:R;A17:R | CHEMBL2218906 | 0 | 5 | 23,322 | [
"\n RDKit 3D\n\n 61 61 0 0 0 0 0 0 0 0999 V2000\n -7.7715 0.1545 1.7005 C 0 0 0 0 0 0 0 0 0 0 0 0\n -6.8837 0.9609 0.9751 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.9417 0.5893 0.0739 O 0 0 0 0 0 0 0 0 0 0 0 0\n -4.7730 -0.1105 0.6792 C ... |
CHEMBL2220079::en0_A5:S;A8:S;A9:R;A13:S;A18:S | CHEMBL2220079 | 0 | 1 | 23,327 | [
"\n RDKit 3D\n\n 48 50 0 0 0 0 0 0 0 0999 V2000\n -2.6600 -2.2700 -1.7585 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.8891 -1.6323 -0.6042 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.4784 -0.3090 -0.1605 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.7232 0.1424 -0.6906 C ... |
CHEMBL2220079::en3_A5:R;A8:R;A9:R;A13:S;A18:S | CHEMBL2220079 | 3 | 1 | 23,328 | [
"\n RDKit 3D\n\n 48 50 0 0 0 0 0 0 0 0999 V2000\n -3.2091 3.0566 -0.8179 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.0627 1.7861 -0.6822 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.2929 0.8011 -0.1550 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.5193 0.3782 0.4763 C ... |
CHEMBL2221292::en0_A3:R;A4:S;A7:S | CHEMBL2221292 | 0 | 1 | 23,329 | [
"\n RDKit 3D\n\n 31 33 0 0 0 0 0 0 0 0999 V2000\n 2.8799 -2.9784 1.1467 O 0 0 0 0 0 0 0 0 0 0 0 0\n 2.6752 -2.0539 0.9315 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.4584 -1.4190 0.6154 O 0 0 0 0 0 0 0 0 0 0 0 0\n 1.5508 -0.0869 0.2528 C ... |
CHEMBL2220079::en2_A5:S;A8:R;A9:R;A13:S;A18:S | CHEMBL2220079 | 2 | 1 | 23,330 | [
"\n RDKit 3D\n\n 48 50 0 0 0 0 0 0 0 0999 V2000\n -2.3299 3.2397 0.6743 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.5639 1.6971 0.7553 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.1440 0.8598 0.2328 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.4273 0.8779 -0.3958 C ... |
CHEMBL2221292::en1_A3:S;A4:S;A7:S | CHEMBL2221292 | 1 | 2 | 23,331 | [
"\n RDKit 3D\n\n 31 33 0 0 0 0 0 0 0 0999 V2000\n -5.5546 -0.5942 0.4637 O 0 0 0 0 0 0 0 0 0 0 0 0\n -4.3166 -0.4443 0.5310 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.2498 -1.0534 0.2110 O 0 0 0 0 0 0 0 0 0 0 0 0\n -1.9560 -0.3666 0.2398 C ... |
CHEMBL222280::en1_A6:R;A8:S;A10:S | CHEMBL222280 | 1 | 1 | 23,333 | [
"\n RDKit 3D\n\n 28 29 0 0 0 0 0 0 0 0999 V2000\n 4.7530 -1.8058 0.7313 O 0 0 0 0 0 0 0 0 0 0 0 0\n 3.8254 -1.3755 0.6873 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.7291 -1.7132 0.0806 N 0 0 0 0 0 0 0 0 0 0 0 0\n 1.5824 -1.1857 -0.1592 C ... |
CHEMBL2221292::en2_A3:R;A4:R;A7:S | CHEMBL2221292 | 2 | 2 | 23,334 | [
"\n RDKit 3D\n\n 31 33 0 0 0 0 0 0 0 0999 V2000\n 3.9889 2.0757 -2.4592 O 0 0 0 0 0 0 0 0 0 0 0 0\n 3.5614 1.0576 -1.6581 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.7168 0.3404 -2.1525 O 0 0 0 0 0 0 0 0 0 0 0 0\n 2.3408 -0.5531 -1.1329 C ... |
CHEMBL2221292::en3_A3:S;A4:R;A7:S | CHEMBL2221292 | 3 | 2 | 23,336 | [
"\n RDKit 3D\n\n 31 33 0 0 0 0 0 0 0 0999 V2000\n -3.3244 2.4203 0.5614 O 0 0 0 0 0 0 0 0 0 0 0 0\n -3.1259 1.0787 0.3465 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.7435 0.9206 -0.9294 O 0 0 0 0 0 0 0 0 0 0 0 0\n -2.5369 -0.5179 -1.0377 C ... |
CHEMBL222280::en0_A6:S;A8:S;A10:S | CHEMBL222280 | 0 | 2 | 23,338 | [
"\n RDKit 3D\n\n 28 29 0 0 0 0 0 0 0 0999 V2000\n -4.7936 1.0445 0.8142 O 0 0 0 0 0 0 0 0 0 0 0 0\n -3.6333 0.5013 0.4983 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.3900 -0.5754 0.0167 N 0 0 0 0 0 0 0 0 0 0 0 0\n -2.1557 -1.1613 -0.4978 C ... |
CHEMBL2218906::en4_A7:R;A11:S;A12:S;A17:R | CHEMBL2218906 | 4 | 5 | 23,340 | [
"\n RDKit 3D\n\n 61 61 0 0 0 0 0 0 0 0999 V2000\n -6.2523 3.0951 -0.7394 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.4555 1.7940 -1.4039 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.4915 0.8280 -0.6340 O 0 0 0 0 0 0 0 0 0 0 0 0\n -4.8894 -0.3836 -1.2365 C ... |
CHEMBL222280::en3_A6:R;A8:R;A10:S | CHEMBL222280 | 3 | 1 | 23,345 | [
"\n RDKit 3D\n\n 28 29 0 0 0 0 0 0 0 0999 V2000\n 5.1144 0.1821 -0.1313 O 0 0 0 0 0 0 0 0 0 0 0 0\n 4.0129 -0.1563 -0.1487 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.4851 -1.1742 -0.4867 N 0 0 0 0 0 0 0 0 0 0 0 0\n 2.2462 -1.5437 -0.6451 C ... |
CHEMBL2220079::en4_A5:S;A8:S;A9:S;A13:S;A18:S | CHEMBL2220079 | 4 | 1 | 23,346 | [
"\n RDKit 3D\n\n 48 50 0 0 0 0 0 0 0 0999 V2000\n -3.2003 2.9282 -0.2050 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.3020 1.4995 -0.3982 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.5240 0.5298 0.1648 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.5745 0.2467 1.1335 C ... |
CHEMBL222280::en2_A6:S;A8:R;A10:S | CHEMBL222280 | 2 | 1 | 23,347 | [
"\n RDKit 3D\n\n 28 29 0 0 0 0 0 0 0 0999 V2000\n 4.6183 -0.7339 -1.8741 O 0 0 0 0 0 0 0 0 0 0 0 0\n 3.7288 -0.5824 -1.1613 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.5772 -1.0995 -1.1878 N 0 0 0 0 0 0 0 0 0 0 0 0\n 1.4631 -0.8832 -0.5646 C ... |
CHEMBL2206292::en0_A7:R;A9:R | CHEMBL2206292 | 0 | 3 | 23,348 | [
"\n RDKit 3D\n\n 53 55 0 0 0 0 0 0 0 0999 V2000\n 6.7446 -0.5991 0.2016 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.8493 -0.5195 1.4443 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.7157 1.1982 1.6598 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.6004 -1.0008 1.1754 C ... |
CHEMBL22242::en0_A6:R | CHEMBL22242 | 0 | 4 | 23,351 | [
"\n RDKit 3D\n\n 45 46 0 0 0 0 0 0 0 0999 V2000\n 4.6847 0.5609 -1.3722 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.2382 -0.9291 -0.6327 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.3611 -0.5578 0.4721 N 0 0 0 0 0 0 0 0 0 0 0 0\n 3.9909 -0.0530 1.7005 C ... |
CHEMBL2206292::en1_A7:S;A9:S | CHEMBL2206292 | 1 | 2 | 23,355 | [
"\n RDKit 3D\n\n 53 55 0 0 0 0 0 0 0 0999 V2000\n 6.0354 -0.9504 -1.5510 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.4655 -0.5154 -0.0998 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.0055 -0.2845 0.1079 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.0338 1.0972 -0.0105 C ... |
CHEMBL22242::en1_A6:S | CHEMBL22242 | 1 | 3 | 23,357 | [
"\n RDKit 3D\n\n 45 46 0 0 0 0 0 0 0 0999 V2000\n 5.1408 1.4160 -0.1743 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.8705 0.6568 0.3431 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.2632 0.2027 -0.7872 N 0 0 0 0 0 0 0 0 0 0 0 0\n 3.9305 -1.1364 -1.0738 C ... |
CHEMBL222280::en4_A6:S;A8:S;A10:R | CHEMBL222280 | 4 | 1 | 23,360 | [
"\n RDKit 3D\n\n 28 29 0 0 0 0 0 0 0 0999 V2000\n 5.0566 -0.1767 -0.4696 O 0 0 0 0 0 0 0 0 0 0 0 0\n 3.9776 -0.2322 -0.1078 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.0204 -0.7814 -0.7308 N 0 0 0 0 0 0 0 0 0 0 0 0\n 1.7416 -0.7619 -0.5811 C ... |
CHEMBL221886::en3_A2:S;A3:S;A5:R;A7:S;A8:S;A10:S;A12:S;A19:S;A21:S;A24:S;A28:R | CHEMBL221886 | 3 | 4 | 23,361 | [
"\n RDKit 3D\n\n 68 70 0 0 0 0 0 0 0 0999 V2000\n -5.5694 -2.5275 -0.4711 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.5044 -1.9533 -1.1035 N 0 0 0 0 0 0 0 0 0 0 0 0\n -4.5434 -0.3058 -0.9157 C 0 0 1 0 0 0 0 0 0 0 0 0\n -3.8960 0.1337 0.4428 C ... |
CHEMBL221572::en3_A2:R;A4:R;A6:R;A7:S;A9:R;A11:R;A14:S;A16:R;A18:S;A20:R;A23:S;A25:S;A27:R;A29:S | CHEMBL221572 | 3 | 3 | 23,365 | [
"\n RDKit 3D\n\n 65 67 0 0 0 0 0 0 0 0999 V2000\n -5.1281 1.1341 1.4190 N 0 0 0 0 0 0 0 0 0 0 0 0\n -4.2664 1.7746 0.6158 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.7846 1.5260 0.6071 C 0 0 1 0 0 0 0 0 0 0 0 0\n -2.7147 0.0945 0.2523 O ... |
CHEMBL221886::en0_A2:S;A3:R;A5:S;A7:S;A8:S;A10:S;A12:R;A19:S;A21:S;A24:R;A28:S | CHEMBL221886 | 0 | 2 | 23,368 | [
"\n RDKit 3D\n\n 68 70 0 0 0 0 0 0 0 0999 V2000\n -5.6970 1.9042 -2.6132 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.6435 1.4341 -1.0882 N 0 0 0 0 0 0 0 0 0 0 0 0\n -4.4035 1.0552 -0.5439 C 0 0 1 0 0 0 0 0 0 0 0 0\n -3.5991 2.1382 0.2565 C ... |
CHEMBL222645::en0_A17:R;A21:R;A26:S | CHEMBL222645 | 0 | 2 | 23,370 | [
"\n RDKit 3D\n\n 47 50 0 0 0 0 0 0 0 0999 V2000\n -4.3422 3.4075 2.2429 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.0857 2.0149 1.4948 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.1072 1.4468 1.2437 O 0 0 0 0 0 0 0 0 0 0 0 0\n -4.6539 0.3824 0.4449 N ... |
CHEMBL221886::en2_A2:R;A3:S;A5:R;A7:R;A8:R;A10:S;A12:S;A19:S;A21:S;A24:S;A28:R | CHEMBL221886 | 2 | 5 | 23,372 | [
"\n RDKit 3D\n\n 68 70 0 0 0 0 0 0 0 0999 V2000\n 3.8888 2.8900 -0.1108 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.3905 2.0850 -1.2625 N 0 0 0 0 0 0 0 0 0 0 0 0\n 3.9920 0.9477 -1.5707 C 0 0 2 0 0 0 0 0 0 0 0 0\n 2.5673 0.6089 -1.4394 C ... |
CHEMBL221886::en4_A2:S;A3:S;A5:R;A7:S;A8:S;A10:R;A12:S;A19:R;A21:S;A24:R;A28:R | CHEMBL221886 | 4 | 3 | 23,377 | [
"\n RDKit 3D\n\n 68 70 0 0 0 0 0 0 0 0999 V2000\n -5.6224 -2.8684 0.5503 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.2539 -1.9146 -0.1769 N 0 0 0 0 0 0 0 0 0 0 0 0\n -5.2824 -0.4255 0.4987 C 0 0 1 0 0 0 0 0 0 0 0 0\n -3.9502 -0.1479 1.3561 C ... |
CHEMBL222813::en3_A4:R;A5:S;A6:R;A8:R;A18:S | CHEMBL222813 | 3 | 1 | 23,380 | [
"\n RDKit 3D\n\n 43 43 0 0 0 0 0 0 0 0999 V2000\n -0.9315 3.2846 0.8202 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.9265 2.0082 -0.1290 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.4294 2.3695 -1.2170 O 0 0 0 0 0 0 0 0 0 0 0 0\n -0.2091 1.0347 0.2344 N ... |
CHEMBL222287::en0_A2:R;A4:S;A6:S;A22:R | CHEMBL222287 | 0 | 1 | 23,381 | [
"\n RDKit 3D\n\n 49 53 0 0 0 0 0 0 0 0999 V2000\n -5.4769 -0.5323 1.7819 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.9812 -1.1017 1.4386 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.1840 0.3107 0.8780 C 0 0 2 0 0 0 0 0 0 0 0 0\n -3.6325 0.7213 -0.4998 C ... |
CHEMBL222645::en2_A17:R;A21:S;A26:S | CHEMBL222645 | 2 | 3 | 23,382 | [
"\n RDKit 3D\n\n 47 50 0 0 0 0 0 0 0 0999 V2000\n -2.3958 3.5170 1.2038 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.1822 2.2425 0.7829 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.4486 2.7354 0.5747 O 0 0 0 0 0 0 0 0 0 0 0 0\n -5.0062 1.6016 0.1138 N ... |
CHEMBL222287::en1_A2:S;A4:S;A6:S;A22:R | CHEMBL222287 | 1 | 1 | 23,385 | [
"\n RDKit 3D\n\n 49 53 0 0 0 0 0 0 0 0999 V2000\n -3.9643 0.4956 -2.8335 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.0216 -0.7534 -1.6354 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.6919 -0.0136 -0.2350 C 0 0 1 0 0 0 0 0 0 0 0 0\n -3.9225 -1.1009 0.8419 C ... |
CHEMBL222645::en3_A17:S;A21:S;A26:S | CHEMBL222645 | 3 | 3 | 23,386 | [
"\n RDKit 3D\n\n 47 50 0 0 0 0 0 0 0 0999 V2000\n 4.2135 -3.9676 0.7895 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.0713 -2.7624 0.4959 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.1270 -1.8080 0.0702 O 0 0 0 0 0 0 0 0 0 0 0 0\n 4.7879 -0.5961 -0.2332 N ... |
CHEMBL222559::en3_A3:R;A16:S | CHEMBL222559 | 3 | 8 | 23,389 | [
"\n RDKit 3D\n\n 75 78 0 0 0 0 0 0 0 0999 V2000\n -5.2749 -3.2600 -1.3913 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.1551 -2.3442 -1.1486 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.8065 -0.7621 -1.0963 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.7862 0.4236 -1.0355 C ... |
CHEMBL222559::en2_A3:S;A16:S | CHEMBL222559 | 2 | 6 | 23,397 | [
"\n RDKit 3D\n\n 75 78 0 0 0 0 0 0 0 0999 V2000\n -2.3183 -2.5965 -2.2632 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.9891 -1.7656 -1.3279 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.0497 -0.3884 -0.9302 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.5756 0.5094 0.1331 C ... |
CHEMBL222645::en4_A17:R;A21:R;A26:R | CHEMBL222645 | 4 | 3 | 23,403 | [
"\n RDKit 3D\n\n 47 50 0 0 0 0 0 0 0 0999 V2000\n 2.5989 1.6100 -5.0686 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.7612 1.5240 -3.4933 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.8459 2.3391 -2.9461 O 0 0 0 0 0 0 0 0 0 0 0 0\n 3.8143 2.2881 -1.6034 N ... |
CHEMBL222813::en0_A4:S;A5:R;A6:R;A8:R;A18:S | CHEMBL222813 | 0 | 1 | 23,406 | [
"\n RDKit 3D\n\n 43 43 0 0 0 0 0 0 0 0999 V2000\n -1.0441 -1.1494 -2.9037 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.7534 -0.1540 -1.8965 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.9222 1.2156 -2.2452 O 0 0 0 0 0 0 0 0 0 0 0 0\n -0.1741 -0.2976 -0.6820 N ... |
CHEMBL222559::en1_A3:R;A16:R | CHEMBL222559 | 1 | 7 | 23,407 | [
"\n RDKit 3D\n\n 75 78 0 0 0 0 0 0 0 0999 V2000\n -5.4256 -3.1478 1.6375 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.9210 -2.4930 0.5494 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.8829 -1.2050 0.9552 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.1286 -0.5395 -0.2435 C ... |
CHEMBL222813::en2_A4:S;A5:S;A6:R;A8:R;A18:S | CHEMBL222813 | 2 | 1 | 23,414 | [
"\n RDKit 3D\n\n 43 43 0 0 0 0 0 0 0 0999 V2000\n 2.0559 -2.5345 -2.8235 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.9716 -2.0782 -1.3657 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.8109 -1.9673 -0.4704 O 0 0 0 0 0 0 0 0 0 0 0 0\n 0.9442 -1.1848 -1.2610 N ... |
CHEMBL223228::en0_A10:R | CHEMBL223228 | 0 | 1 | 23,415 | [
"\n RDKit 3D\n\n 30 32 0 0 0 0 0 0 0 0999 V2000\n -0.8874 -3.3927 2.1440 O 0 0 0 0 0 0 0 0 0 0 0 0\n -1.0059 -2.6188 1.5814 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.1797 -1.7420 1.5819 N 0 0 0 0 0 0 0 0 0 0 0 0\n -2.3008 -0.5317 1.0127 C ... |
CHEMBL221572::en2_A2:S;A4:S;A6:S;A7:R;A9:R;A11:S;A14:R;A16:S;A18:R;A20:R;A23:R;A25:S;A27:S;A29:R | CHEMBL221572 | 2 | 2 | 23,416 | [
"\n RDKit 3D\n\n 65 67 0 0 0 0 0 0 0 0999 V2000\n -4.3803 -1.2064 -1.4969 N 0 0 0 0 0 0 0 0 0 0 0 0\n -3.7211 -1.1414 -2.7110 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.8596 0.3637 -2.7743 C 0 0 2 0 0 0 0 0 0 0 0 0\n -1.6817 0.3159 -1.8649 O ... |
CHEMBL222813::en1_A4:R;A5:R;A6:R;A8:R;A18:S | CHEMBL222813 | 1 | 1 | 23,418 | [
"\n RDKit 3D\n\n 43 43 0 0 0 0 0 0 0 0999 V2000\n -0.1752 -4.1379 0.7907 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.0773 -3.1499 -0.0415 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.2967 -2.9975 -1.2295 O 0 0 0 0 0 0 0 0 0 0 0 0\n 0.3508 -1.7997 0.5625 N ... |
CHEMBL222645::en1_A17:S;A21:R;A26:S | CHEMBL222645 | 1 | 2 | 23,419 | [
"\n RDKit 3D\n\n 47 50 0 0 0 0 0 0 0 0999 V2000\n 3.7169 -1.6040 -4.0046 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.9120 -1.5325 -2.4527 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.1286 -1.3995 -1.8583 O 0 0 0 0 0 0 0 0 0 0 0 0\n 5.0866 -1.1485 -0.5459 N ... |
CHEMBL222559::en0_A3:S;A16:R | CHEMBL222559 | 0 | 6 | 23,421 | [
"\n RDKit 3D\n\n 75 78 0 0 0 0 0 0 0 0999 V2000\n -6.7613 1.6637 0.6130 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.2207 1.0804 0.9664 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.4616 1.0932 -0.3629 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.9260 0.5604 -0.2683 C ... |
CHEMBL223228::en1_A10:S | CHEMBL223228 | 1 | 1 | 23,427 | [
"\n RDKit 3D\n\n 30 32 0 0 0 0 0 0 0 0999 V2000\n -2.3281 -3.4885 -1.8450 O 0 0 0 0 0 0 0 0 0 0 0 0\n -1.9465 -2.7332 -1.0803 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.8480 -1.7835 -0.3900 N 0 0 0 0 0 0 0 0 0 0 0 0\n -2.5023 -0.6024 0.2117 C ... |
CHEMBL221572::en4_A2:S;A4:S;A6:R;A7:S;A9:R;A11:S;A14:R;A16:S;A18:S;A20:R;A23:R;A25:S;A27:S;A29:R | CHEMBL221572 | 4 | 4 | 23,428 | [
"\n RDKit 3D\n\n 65 67 0 0 0 0 0 0 0 0999 V2000\n -2.3997 2.2312 2.4540 N 0 0 0 0 0 0 0 0 0 0 0 0\n -1.6570 0.8141 3.0071 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.0872 -0.1934 2.1952 C 0 0 2 0 0 0 0 0 0 0 0 0\n -1.4140 -0.1374 0.8951 O ... |
CHEMBL221572::en0_A2:R;A4:R;A6:S;A7:S;A9:S;A11:S;A14:R;A16:R;A18:S;A20:R;A23:R;A25:R;A27:S;A29:S | CHEMBL221572 | 0 | 3 | 23,432 | [
"\n RDKit 3D\n\n 65 67 0 0 0 0 0 0 0 0999 V2000\n 2.3170 -0.7300 3.0765 N 0 0 0 0 0 0 0 0 0 0 0 0\n 2.3088 0.3967 2.5768 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.7941 0.5061 1.1179 C 0 0 1 0 0 0 0 0 0 0 0 0\n 2.3418 1.5572 0.3716 O ... |
CHEMBL223402::en0_A11:R | CHEMBL223402 | 0 | 3 | 23,435 | [
"\n RDKit 3D\n\n 46 49 0 0 0 0 0 0 0 0999 V2000\n 1.7540 -0.2919 -1.7068 O 0 0 0 0 0 0 0 0 0 0 0 0\n 2.2375 -0.4371 -0.4584 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.5584 0.0767 -0.0875 N 0 0 0 0 0 0 0 0 0 0 0 0\n 4.7231 0.3676 -0.8990 C ... |
CHEMBL223402::en1_A11:S | CHEMBL223402 | 1 | 3 | 23,438 | [
"\n RDKit 3D\n\n 46 49 0 0 0 0 0 0 0 0999 V2000\n 1.9389 0.9762 -0.3565 O 0 0 0 0 0 0 0 0 0 0 0 0\n 2.2053 -0.4193 -0.2404 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.3290 -0.8404 -0.7888 N 0 0 0 0 0 0 0 0 0 0 0 0\n 4.4523 -0.3157 -1.5248 C ... |
CHEMBL222913::en3_A7:S;A27:S | CHEMBL222913 | 3 | 5 | 23,441 | [
"\n RDKit 3D\n\n 51 54 0 0 0 0 0 0 0 0999 V2000\n -7.1298 -3.0809 -3.0759 C 0 0 0 0 0 0 0 0 0 0 0 0\n -6.3000 -2.1218 -2.6212 O 0 0 0 0 0 0 0 0 0 0 0 0\n -5.3780 -2.2063 -1.6312 N 0 0 0 0 0 0 0 0 0 0 0 0\n -4.4920 -1.3494 -1.2052 C ... |
CHEMBL222913::en0_A7:R;A27:R | CHEMBL222913 | 0 | 6 | 23,446 | [
"\n RDKit 3D\n\n 51 54 0 0 0 0 0 0 0 0999 V2000\n -3.0700 0.7047 3.5674 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.0293 0.5311 2.7218 O 0 0 0 0 0 0 0 0 0 0 0 0\n -3.5241 0.3697 1.4763 N 0 0 0 0 0 0 0 0 0 0 0 0\n -4.2571 0.2752 0.4893 C ... |
CHEMBL222913::en1_A7:S;A27:R | CHEMBL222913 | 1 | 5 | 23,452 | [
"\n RDKit 3D\n\n 51 54 0 0 0 0 0 0 0 0999 V2000\n -8.3519 -2.0563 -1.5950 C 0 0 0 0 0 0 0 0 0 0 0 0\n -7.3958 -1.5746 -0.5959 O 0 0 0 0 0 0 0 0 0 0 0 0\n -6.0774 -1.4494 -1.0421 N 0 0 0 0 0 0 0 0 0 0 0 0\n -5.0524 -0.8763 -0.4347 C ... |
CHEMBL222813::en4_A4:S;A5:R;A6:S;A8:R;A18:S | CHEMBL222813 | 4 | 1 | 23,457 | [
"\n RDKit 3D\n\n 43 43 0 0 0 0 0 0 0 0999 V2000\n -1.1836 3.8130 -0.2503 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.4583 2.4407 0.5595 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.6765 2.7285 1.0801 O 0 0 0 0 0 0 0 0 0 0 0 0\n -1.0921 1.5130 0.5172 N ... |
CHEMBL222913::en2_A7:R;A27:S | CHEMBL222913 | 2 | 5 | 23,458 | [
"\n RDKit 3D\n\n 51 54 0 0 0 0 0 0 0 0999 V2000\n 7.3722 3.1871 -0.2384 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.7600 1.7608 -0.1017 O 0 0 0 0 0 0 0 0 0 0 0 0\n 5.4991 2.1527 -0.5220 N 0 0 0 0 0 0 0 0 0 0 0 0\n 4.8025 1.1091 -0.5472 C ... |
CHEMBL222913::en4_A7:R;A27:R | CHEMBL222913 | 4 | 5 | 23,463 | [
"\n RDKit 3D\n\n 51 54 0 0 0 0 0 0 0 0999 V2000\n -4.7865 -1.8554 -1.3411 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.9323 -1.1946 -0.4125 O 0 0 0 0 0 0 0 0 0 0 0 0\n -4.5722 -0.7232 0.7658 N 0 0 0 0 0 0 0 0 0 0 0 0\n -3.9585 0.0130 1.6294 C ... |
CHEMBL221572::en1_A2:S;A4:R;A6:R;A7:S;A9:S;A11:R;A14:R;A16:R;A18:S;A20:S;A23:R;A25:S;A27:S;A29:R | CHEMBL221572 | 1 | 3 | 23,468 | [
"\n RDKit 3D\n\n 65 67 0 0 0 0 0 0 0 0999 V2000\n -4.9730 2.2665 -1.7263 N 0 0 0 0 0 0 0 0 0 0 0 0\n -5.1727 1.3290 -0.4097 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.9234 1.5613 0.5168 C 0 0 2 0 0 0 0 0 0 0 0 0\n -2.8580 0.6652 -0.0048 O ... |
CHEMBL224060::en0_A8:S | CHEMBL224060 | 0 | 1 | 23,471 | [
"\n RDKit 3D\n\n 36 39 0 0 0 0 0 0 0 0999 V2000\n 4.2599 -0.2707 -2.0616 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.8507 0.3088 -0.8635 N 0 0 0 0 0 0 0 0 0 0 0 0\n 4.5994 1.5062 -0.3101 N 0 0 0 0 0 0 0 0 0 0 0 0\n 4.0373 2.0269 0.6217 N ... |
CHEMBL224060::en1_A8:R | CHEMBL224060 | 1 | 1 | 23,472 | [
"\n RDKit 3D\n\n 36 39 0 0 0 0 0 0 0 0999 V2000\n 3.6900 -0.2149 -1.9498 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.5887 -0.0526 -0.4737 N 0 0 0 0 0 0 0 0 0 0 0 0\n 4.6115 0.6582 0.2671 N 0 0 0 0 0 0 0 0 0 0 0 0\n 4.3013 0.8565 1.4446 N ... |
CHEMBL2204263::en1_A20:S;A23:S | CHEMBL2204263 | 1 | 5 | 23,473 | [
"\n RDKit 3D\n\n 58 61 0 0 0 0 0 0 0 0999 V2000\n 2.1599 -1.8584 -0.6483 O 0 0 0 0 0 0 0 0 0 0 0 0\n 1.7637 -1.2888 0.2613 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.6636 -0.1998 1.1584 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.1017 -0.2720 0.6658 N ... |
CHEMBL2219418::en1_A6:R;A15:R;A16:R;A42:R;A44:S | CHEMBL2219418 | 1 | 19 | 23,478 | [
"\n RDKit 3D\n\n 99103 0 0 0 0 0 0 0 0999 V2000\n -11.7803 0.5276 -2.4599 C 0 0 0 0 0 0 0 0 0 0 0 0\n -10.4597 -0.1167 -2.2118 C 0 0 0 0 0 0 0 0 0 0 0 0\n -9.1918 0.8541 -2.6179 C 0 0 0 0 0 0 0 0 0 0 0 0\n -8.0600 0.6615 -1.6363 N ... |
CHEMBL221886::en1_A2:R;A3:S;A5:S;A7:R;A8:R;A10:R;A12:S;A19:S;A21:S;A24:R;A28:R | CHEMBL221886 | 1 | 3 | 23,497 | [
"\n RDKit 3D\n\n 68 70 0 0 0 0 0 0 0 0999 V2000\n 6.9806 -0.7829 0.5903 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.9776 -0.0278 0.7747 N 0 0 0 0 0 0 0 0 0 0 0 0\n 4.6851 -0.4105 0.8591 C 0 0 2 0 0 0 0 0 0 0 0 0\n 4.1397 -0.6617 -0.5386 C ... |
CHEMBL2219418::en0_A6:R;A15:S;A16:R;A42:R;A44:S | CHEMBL2219418 | 0 | 20 | 23,500 | [
"\n RDKit 3D\n\n 99103 0 0 0 0 0 0 0 0999 V2000\n -8.7109 -2.8022 4.7637 C 0 0 0 0 0 0 0 0 0 0 0 0\n -8.8412 -2.3092 3.7651 C 0 0 0 0 0 0 0 0 0 0 0 0\n -8.3334 -2.4857 2.3960 C 0 0 0 0 0 0 0 0 0 0 0 0\n -7.7036 -1.3727 1.6974 N ... |
CHEMBL223585::en0_A1:S;A3:R;A5:S;A8:S;A12:R;A21:S | CHEMBL223585 | 0 | 3 | 23,520 | [
"\n RDKit 3D\n\n 48 49 0 0 0 0 0 0 0 0999 V2000\n -4.0890 -2.2499 -0.0801 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.6475 -2.2462 -0.6425 C 0 0 2 0 0 0 0 0 0 0 0 0\n -2.5276 -2.7894 -1.8361 O 0 0 0 0 0 0 0 0 0 0 0 0\n -1.3294 -2.5117 0.2262 C ... |
CHEMBL223585::en4_A1:S;A3:R;A5:R;A8:S;A12:R;A21:S | CHEMBL223585 | 4 | 4 | 23,523 | [
"\n RDKit 3D\n\n 48 49 0 0 0 0 0 0 0 0999 V2000\n -3.3937 -1.8764 -0.5297 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.8105 -1.8309 -0.2519 C 0 0 2 0 0 0 0 0 0 0 0 0\n -1.0618 -2.1881 -1.3266 O 0 0 0 0 0 0 0 0 0 0 0 0\n -1.0812 -2.3002 1.0140 C ... |
CHEMBL223824::en3_A19:S;A27:R;A29:R;A31:S | CHEMBL223824 | 3 | 2 | 23,527 | [
"\n RDKit 3D\n\n 76 80 0 0 0 0 0 0 0 0999 V2000\n -1.7259 3.6665 -1.4825 N 0 0 0 0 0 0 0 0 0 0 0 0\n -2.3410 2.2862 -1.3080 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.3458 2.2366 -2.2180 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.0139 1.0505 -2.0933 C ... |
CHEMBL223585::en3_A1:R;A3:S;A5:S;A8:S;A12:R;A21:S | CHEMBL223585 | 3 | 4 | 23,529 | [
"\n RDKit 3D\n\n 48 49 0 0 0 0 0 0 0 0999 V2000\n -1.8516 -2.4398 -1.8272 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.4689 -1.4964 -0.7525 C 0 0 1 0 0 0 0 0 0 0 0 0\n -1.4494 -1.8298 0.5240 O 0 0 0 0 0 0 0 0 0 0 0 0\n 0.0025 -0.6161 -1.0584 C ... |
CHEMBL223824::en2_A19:R;A27:R;A29:R;A31:S | CHEMBL223824 | 2 | 4 | 23,533 | [
"\n RDKit 3D\n\n 76 80 0 0 0 0 0 0 0 0999 V2000\n -4.2367 3.1184 0.2877 N 0 0 0 0 0 0 0 0 0 0 0 0\n -3.5698 2.0491 1.2912 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.7626 2.4050 2.6635 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.0198 1.5429 3.5510 C ... |
CHEMBL223824::en1_A19:S;A27:S;A29:R;A31:S | CHEMBL223824 | 1 | 5 | 23,537 | [
"\n RDKit 3D\n\n 76 80 0 0 0 0 0 0 0 0999 V2000\n 0.8766 1.2341 -5.2228 N 0 0 0 0 0 0 0 0 0 0 0 0\n 1.7972 0.4869 -4.1678 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.0962 1.2215 -3.9437 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.9855 0.6616 -2.9555 C ... |
CHEMBL223824::en0_A19:R;A27:S;A29:R;A31:S | CHEMBL223824 | 0 | 4 | 23,542 | [
"\n RDKit 3D\n\n 76 80 0 0 0 0 0 0 0 0999 V2000\n 5.5887 0.2796 -2.5985 N 0 0 0 0 0 0 0 0 0 0 0 0\n 4.4369 -0.4946 -2.7010 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.7768 -0.0621 -3.9077 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.6070 -0.6490 -4.0917 C ... |
CHEMBL2219413::en0_A51:R;A61:R | CHEMBL2219413 | 0 | 10 | 23,546 | [
"\n RDKit 3D\n\n116120 0 0 0 0 0 0 0 0999 V2000\n 15.3286 2.0180 1.8832 N 0 0 0 0 0 0 0 0 0 0 0 0\n 14.5307 2.5693 1.4774 C 0 0 0 0 0 0 0 0 0 0 0 0\n 14.9367 4.0454 1.0329 N 0 0 0 0 0 0 0 0 0 0 0 0\n 13.2991 2.4868 1.2739 N ... |
CHEMBL223824::en4_A19:R;A27:S;A29:S;A31:S | CHEMBL223824 | 4 | 5 | 23,556 | [
"\n RDKit 3D\n\n 76 80 0 0 0 0 0 0 0 0999 V2000\n 3.0936 4.6817 -0.8095 N 0 0 0 0 0 0 0 0 0 0 0 0\n 3.5467 3.1575 -0.6670 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.5582 2.9318 0.2206 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.0611 1.5797 0.1936 C ... |
CHEMBL219410::en2_A2:R;A4:R;A7:S;A9:R;A21:S;A25:S;A26:R;A29:S;A32:S;A38:S;A45:R;A50:S;A52:R;A57:R;A60:R | CHEMBL219410 | 2 | 4 | 23,561 | [
"\n RDKit 3D\n\n148152 0 0 0 0 0 0 0 0999 V2000\n -6.2542 -0.7412 -2.8644 C 0 0 0 0 0 0 0 0 0 0 0 0\n -6.5787 -1.5293 -1.5573 O 0 0 0 0 0 0 0 0 0 0 0 0\n -5.7087 -1.0523 -0.4515 C 0 0 2 0 0 0 0 0 0 0 0 0\n -4.4255 -2.0622 -0.2934 C ... |
CHEMBL221326::en4_A5:S;A7:R;A10:S;A14:R;A18:S;A22:S;A27:S;A29:S;A38:R;A40:S;A42:R;A44:S | CHEMBL221326 | 4 | 16 | 23,565 | [
"\n RDKit 3D\n\n 75 78 0 0 0 0 0 0 0 0999 V2000\n 11.6584 2.3732 0.0458 O 0 0 0 0 0 0 0 0 0 0 0 0\n 10.6113 1.7632 0.1295 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.4372 2.7206 0.4527 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.3192 2.0905 0.3749 C ... |
CHEMBL223585::en1_A1:R;A3:R;A5:S;A8:S;A12:R;A21:S | CHEMBL223585 | 1 | 4 | 23,581 | [
"\n RDKit 3D\n\n 48 49 0 0 0 0 0 0 0 0999 V2000\n -2.5552 -3.4995 -0.1498 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.5389 -2.2646 0.4812 C 0 0 1 0 0 0 0 0 0 0 0 0\n -3.5315 -1.9050 1.4225 O 0 0 0 0 0 0 0 0 0 0 0 0\n -1.0983 -1.6265 1.1204 C ... |
CHEMBL225071::en0_A18:R | CHEMBL225071 | 0 | 5 | 23,585 | [
"\n RDKit 3D\n\n 54 56 0 0 0 0 0 0 0 0999 V2000\n -9.1426 -1.8215 0.6667 C 0 0 0 0 0 0 0 0 0 0 0 0\n -7.9161 -1.0536 0.7338 C 0 0 0 0 0 0 0 0 0 0 0 0\n -7.9998 0.3005 1.3003 N 0 0 0 0 0 0 0 0 0 0 0 0\n -6.8901 1.1974 1.2856 C ... |
CHEMBL225072::en0_A16:R | CHEMBL225072 | 0 | 4 | 23,590 | [
"\n RDKit 3D\n\n 52 54 0 0 0 0 0 0 0 0999 V2000\n 8.0529 2.0230 1.8633 N 0 0 0 0 0 0 0 0 0 0 0 0\n 7.1720 1.0434 1.4129 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.5465 0.3191 0.5812 N 0 0 0 0 0 0 0 0 0 0 0 0\n 6.5891 -0.3854 0.0259 C ... |
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