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 |
|---|---|---|---|---|---|
CHEMBL567597::en0_A1:R;A4:R;A5:S;A10:S;A12:S;A16:S;A17:S | CHEMBL567597 | 0 | 1 | 50,115 | [
"\n RDKit 3D\n\n 42 45 0 0 0 0 0 0 0 0999 V2000\n -1.7174 -2.5553 1.3124 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.9039 -2.1573 0.2109 C 0 0 2 0 0 0 0 0 0 0 0 0\n 0.5844 -2.3439 0.2277 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.3710 -1.7754 -0.9781 C ... |
CHEMBL573352::en4_A2:R;A4:S;A8:R;A17:R | CHEMBL573352 | 4 | 2 | 50,116 | [
"\n RDKit 3D\n\n 32 33 0 0 0 0 0 0 0 0999 V2000\n -3.7949 2.1058 0.7896 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.9927 1.2584 0.1855 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.0469 0.7789 -0.7177 C 0 0 2 0 0 0 0 0 0 0 0 0\n -2.3572 0.8586 -2.0622 O ... |
CHEMBL567597::en2_A1:R;A4:S;A5:S;A10:S;A12:S;A16:S;A17:S | CHEMBL567597 | 2 | 1 | 50,118 | [
"\n RDKit 3D\n\n 42 45 0 0 0 0 0 0 0 0999 V2000\n -0.9838 3.3762 0.5084 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.8027 1.9574 -0.3035 C 0 0 2 0 0 0 0 0 0 0 0 0\n -2.2009 1.6258 -0.5037 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.1235 0.1745 -1.0698 C ... |
CHEMBL560976::en1_A2:S;A5:R;A7:R;A9:R;A10:S;A12:R;A14:R;A16:R;A19:R;A21:S;A23:R;A25:S;A28:S | CHEMBL560976 | 1 | 3 | 50,119 | [
"\n RDKit 3D\n\n 68 70 0 0 0 0 0 0 0 0999 V2000\n 6.1851 -2.6773 1.8383 N 0 0 0 0 0 0 0 0 0 0 0 0\n 5.9945 -1.7035 1.1367 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.5718 -1.3605 0.6367 C 0 0 2 0 0 0 0 0 0 0 0 0\n 4.3057 -2.4314 -0.4435 C ... |
CHEMBL566534::en2_A2:R;A4:S;A6:S;A10:R;A11:R;A15:R;A16:S;A18:S | CHEMBL566534 | 2 | 1 | 50,122 | [
"\n RDKit 3D\n\n 47 50 0 0 0 0 0 0 0 0999 V2000\n 3.2198 2.7127 0.9445 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.3063 1.1348 0.7453 O 0 0 0 0 0 0 0 0 0 0 0 0\n 2.1557 0.9123 0.1597 C 0 0 2 0 0 0 0 0 0 0 0 0\n 1.2004 1.2005 1.0825 O ... |
CHEMBL573352::en0_A2:R;A4:S;A8:S;A17:R | CHEMBL573352 | 0 | 2 | 50,123 | [
"\n RDKit 3D\n\n 32 33 0 0 0 0 0 0 0 0999 V2000\n -2.7994 1.4249 -2.5840 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.5097 0.3103 -1.7395 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.2562 -0.6692 -0.9494 C 0 0 2 0 0 0 0 0 0 0 0 0\n -3.2735 -1.5609 -1.1960 O ... |
CHEMBL573352::en3_A2:S;A4:R;A8:S;A17:R | CHEMBL573352 | 3 | 2 | 50,125 | [
"\n RDKit 3D\n\n 32 33 0 0 0 0 0 0 0 0999 V2000\n -4.0969 -1.5153 1.7240 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.1457 -1.4107 1.0561 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.0862 -0.9189 0.0550 C 0 0 1 0 0 0 0 0 0 0 0 0\n -2.2788 -1.6101 -1.1618 O ... |
CHEMBL575060::en0_A1:R | CHEMBL575060 | 0 | 1 | 50,127 | [
"\n RDKit 3D\n\n 19 18 0 0 0 0 0 0 0 0999 V2000\n -2.0329 -1.5089 -0.0078 N 0 0 0 0 0 0 0 0 0 0 0 0\n -1.0086 -0.5984 -0.0251 C 0 0 2 0 0 0 0 0 0 0 0 0\n 0.1471 -0.5571 0.9797 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.4007 0.3683 0.7998 C ... |
CHEMBL566534::en3_A2:S;A4:S;A6:S;A10:R;A11:R;A15:R;A16:S;A18:S | CHEMBL566534 | 3 | 1 | 50,128 | [
"\n RDKit 3D\n\n 47 50 0 0 0 0 0 0 0 0999 V2000\n 3.2133 1.7258 1.4683 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.8867 0.9909 0.3338 O 0 0 0 0 0 0 0 0 0 0 0 0\n 2.3403 -0.0527 0.4119 C 0 0 1 0 0 0 0 0 0 0 0 0\n 1.1733 -0.0803 1.0927 O ... |
CHEMBL567597::en4_A1:R;A4:R;A5:R;A10:S;A12:S;A16:S;A17:S | CHEMBL567597 | 4 | 1 | 50,129 | [
"\n RDKit 3D\n\n 42 45 0 0 0 0 0 0 0 0999 V2000\n -2.0262 2.1441 1.2086 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.8842 1.9159 0.2084 C 0 0 2 0 0 0 0 0 0 0 0 0\n -1.4539 1.8244 -1.1800 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.0718 0.4403 -1.2056 C ... |
CHEMBL575060::en1_A1:S | CHEMBL575060 | 1 | 1 | 50,130 | [
"\n RDKit 3D\n\n 19 18 0 0 0 0 0 0 0 0999 V2000\n -2.2186 0.4238 -1.6919 N 0 0 0 0 0 0 0 0 0 0 0 0\n -1.3318 -0.4297 -0.5747 C 0 0 1 0 0 0 0 0 0 0 0 0\n 0.2297 0.0986 -0.7137 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.1636 -0.8213 0.2038 C ... |
CHEMBL560976::en4_A2:S;A5:S;A7:S;A9:S;A10:R;A12:S;A14:R;A16:R;A19:S;A21:R;A23:R;A25:R;A28:R | CHEMBL560976 | 4 | 4 | 50,131 | [
"\n RDKit 3D\n\n 68 70 0 0 0 0 0 0 0 0999 V2000\n -6.8746 0.0302 -1.7244 N 0 0 0 0 0 0 0 0 0 0 0 0\n -6.5968 -1.1849 -0.6142 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.6611 -0.6149 0.5872 C 0 0 2 0 0 0 0 0 0 0 0 0\n -5.9710 0.6370 1.3172 C ... |
CHEMBL573352::en1_A2:S;A4:S;A8:S;A17:R | CHEMBL573352 | 1 | 2 | 50,135 | [
"\n RDKit 3D\n\n 32 33 0 0 0 0 0 0 0 0999 V2000\n -3.6141 -0.1642 2.9854 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.9600 -0.5144 2.0466 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.2987 -0.5201 0.7484 C 0 0 1 0 0 0 0 0 0 0 0 0\n -2.8506 -1.5915 0.0245 O ... |
CHEMBL575448::en0_A1:R | CHEMBL575448 | 0 | 4 | 50,137 | [
"\n RDKit 3D\n\n 58 63 0 0 0 0 0 0 0 0999 V2000\n -3.6572 -1.7479 -2.9030 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.0032 -0.7838 -1.9700 C 0 0 2 0 0 0 0 0 0 0 0 0\n -3.2798 -0.9447 -0.5102 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.8592 -2.0535 -0.0723 O ... |
CHEMBL573352::en2_A2:R;A4:R;A8:S;A17:R | CHEMBL573352 | 2 | 1 | 50,141 | [
"\n RDKit 3D\n\n 32 33 0 0 0 0 0 0 0 0999 V2000\n 3.7032 1.1248 -1.4740 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.0290 0.5510 -0.5263 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.1271 0.4026 0.5242 C 0 0 2 0 0 0 0 0 0 0 0 0\n 2.7660 0.5559 1.8027 O ... |
CHEMBL575::en4_A13:R;A17:R;A22:R | CHEMBL575 | 4 | 2 | 50,142 | [
"\n RDKit 3D\n\n 46 48 0 0 0 0 0 0 0 0999 V2000\n -0.9646 -0.8142 -2.9572 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.1866 -0.7962 -1.4969 O 0 0 0 0 0 0 0 0 0 0 0 0\n -2.4575 -0.3872 -1.1381 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.4044 -0.2523 -2.0586 C ... |
CHEMBL574737::en2_A2:R;A4:R;A6:R;A8:R;A34:R | CHEMBL574737 | 2 | 1 | 50,144 | [
"\n RDKit 3D\n\n 62 69 0 0 0 0 0 0 0 0999 V2000\n 5.0147 1.9592 0.8469 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.9707 0.8670 1.0586 N 0 0 0 0 0 0 0 0 0 0 0 0\n 3.2434 0.9413 -0.1722 C 0 0 2 0 0 0 0 0 0 0 0 0\n 2.3094 2.0933 -0.2968 C ... |
CHEMBL575::en1_A13:S;A17:R;A22:S | CHEMBL575 | 1 | 2 | 50,145 | [
"\n RDKit 3D\n\n 46 48 0 0 0 0 0 0 0 0999 V2000\n -4.7243 -3.2348 -2.2446 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.6450 -2.6497 -1.5202 O 0 0 0 0 0 0 0 0 0 0 0 0\n -3.9807 -1.3044 -0.8818 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.1893 -0.8223 -0.8663 C ... |
CHEMBL567597::en3_A1:S;A4:S;A5:S;A10:S;A12:S;A16:S;A17:S | CHEMBL567597 | 3 | 1 | 50,147 | [
"\n RDKit 3D\n\n 42 45 0 0 0 0 0 0 0 0999 V2000\n -0.5986 3.0266 -0.5018 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.8330 1.9192 0.7975 C 0 0 1 0 0 0 0 0 0 0 0 0\n -2.2678 1.7327 0.7011 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.3925 0.6530 -0.4018 C ... |
CHEMBL575::en3_A13:S;A17:S;A22:S | CHEMBL575 | 3 | 2 | 50,148 | [
"\n RDKit 3D\n\n 46 48 0 0 0 0 0 0 0 0999 V2000\n 4.8363 3.3058 0.6353 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.7331 2.4101 0.4722 O 0 0 0 0 0 0 0 0 0 0 0 0\n 3.7131 1.2970 0.6940 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.8943 0.4936 1.0797 C ... |
CHEMBL575448::en1_A1:S | CHEMBL575448 | 1 | 3 | 50,150 | [
"\n RDKit 3D\n\n 58 63 0 0 0 0 0 0 0 0999 V2000\n 3.3948 2.7001 0.0213 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.0235 1.5817 1.2563 C 0 0 1 0 0 0 0 0 0 0 0 0\n 3.2950 0.2879 1.0201 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.9880 -0.5608 1.8269 O ... |
CHEMBL560976::en0_A2:S;A5:S;A7:S;A9:S;A10:R;A12:R;A14:R;A16:S;A19:S;A21:S;A23:S;A25:R;A28:R | CHEMBL560976 | 0 | 3 | 50,153 | [
"\n RDKit 3D\n\n 68 70 0 0 0 0 0 0 0 0999 V2000\n -3.1229 0.9710 -3.4194 N 0 0 0 0 0 0 0 0 0 0 0 0\n -4.2126 -0.0552 -3.1338 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.9313 0.4257 -1.8161 C 0 0 2 0 0 0 0 0 0 0 0 0\n -4.9665 1.8783 -1.4790 C ... |
CHEMBL575::en2_A13:R;A17:S;A22:S | CHEMBL575 | 2 | 2 | 50,156 | [
"\n RDKit 3D\n\n 46 48 0 0 0 0 0 0 0 0999 V2000\n -4.2108 2.2275 3.5343 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.3134 1.4473 2.6473 O 0 0 0 0 0 0 0 0 0 0 0 0\n -3.8617 1.1730 1.5265 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.1264 1.2823 1.2067 C ... |
CHEMBL566315::en4_A2:R;A3:R;A5:R;A6:S;A9:S;A11:S;A12:S;A21:R;A22:R;A26:R;A29:S | CHEMBL566315 | 4 | 1 | 50,158 | [
"\n RDKit 3D\n\n 74 77 0 0 0 0 0 0 0 0999 V2000\n -2.9677 3.4051 -0.8260 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.8586 2.0339 -0.7305 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.3207 0.8454 -1.1521 C 0 0 1 0 0 0 0 0 0 0 0 0\n -1.7817 0.6432 -1.6475 C ... |
CHEMBL575::en0_A13:R;A17:R;A22:S | CHEMBL575 | 0 | 3 | 50,159 | [
"\n RDKit 3D\n\n 46 48 0 0 0 0 0 0 0 0999 V2000\n 4.9241 1.5305 -2.7352 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.7584 1.1260 -2.0263 O 0 0 0 0 0 0 0 0 0 0 0 0\n 3.7065 1.2862 -0.6865 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.8960 1.2368 0.1576 C ... |
CHEMBL576222::en0_A10:S;A12:S;A14:R | CHEMBL576222 | 0 | 1 | 50,162 | [
"\n RDKit 3D\n\n 52 54 0 0 0 0 0 0 0 0999 V2000\n 6.3355 1.7505 1.0087 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.7829 0.3541 0.7591 O 0 0 0 0 0 0 0 0 0 0 0 0\n 4.4526 0.5695 0.6658 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.7199 1.6228 0.8862 C ... |
CHEMBL576222::en1_A10:R;A12:S;A14:R | CHEMBL576222 | 1 | 1 | 50,163 | [
"\n RDKit 3D\n\n 52 54 0 0 0 0 0 0 0 0999 V2000\n -6.8216 -1.2097 0.5272 C 0 0 0 0 0 0 0 0 0 0 0 0\n -6.0314 -0.2011 0.4764 O 0 0 0 0 0 0 0 0 0 0 0 0\n -4.6452 -0.0417 0.3503 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.8079 -1.2360 0.3345 C ... |
CHEMBL576222::en2_A10:S;A12:R;A14:R | CHEMBL576222 | 2 | 1 | 50,164 | [
"\n RDKit 3D\n\n 52 54 0 0 0 0 0 0 0 0999 V2000\n 6.3285 -1.1884 -1.0707 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.8334 -0.6862 0.1028 O 0 0 0 0 0 0 0 0 0 0 0 0\n 4.5144 -0.2662 0.0795 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.7409 -0.7325 -0.9217 C ... |
CHEMBL566315::en0_A2:S;A3:R;A5:R;A6:S;A9:R;A11:S;A12:R;A21:S;A22:R;A26:R;A29:R | CHEMBL566315 | 0 | 1 | 50,165 | [
"\n RDKit 3D\n\n 74 77 0 0 0 0 0 0 0 0999 V2000\n -3.5088 3.4829 -0.8194 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.7741 2.6140 0.6109 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.9444 1.5550 0.9751 C 0 0 2 0 0 0 0 0 0 0 0 0\n -1.4024 1.5666 0.4834 C ... |
CHEMBL576222::en3_A10:R;A12:R;A14:R | CHEMBL576222 | 3 | 1 | 50,166 | [
"\n RDKit 3D\n\n 52 54 0 0 0 0 0 0 0 0999 V2000\n 5.3441 2.9532 1.2620 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.2714 1.3816 1.1286 O 0 0 0 0 0 0 0 0 0 0 0 0\n 4.1121 1.1657 0.6124 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.1273 1.9357 0.2770 C ... |
CHEMBL560895::en1_A23:R;A26:R | CHEMBL560895 | 1 | 2 | 50,167 | [
"\n RDKit 3D\n\n 60 63 0 0 0 0 0 0 0 0999 V2000\n -4.3721 -2.5439 1.8645 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.2526 -1.7025 0.8462 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.9211 -2.1852 -0.4864 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.5026 -0.8188 0.7568 C ... |
CHEMBL566315::en2_A2:R;A3:R;A5:R;A6:S;A9:R;A11:S;A12:S;A21:S;A22:S;A26:S;A29:S | CHEMBL566315 | 2 | 2 | 50,169 | [
"\n RDKit 3D\n\n 74 77 0 0 0 0 0 0 0 0999 V2000\n -4.8768 2.5544 1.7930 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.3794 1.8034 2.0726 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.7092 1.6244 0.7214 C 0 0 1 0 0 0 0 0 0 0 0 0\n -1.0775 1.4266 0.8300 C ... |
CHEMBL576981::en0_A1:S;A3:R;A22:R;A24:S | CHEMBL576981 | 0 | 1 | 50,171 | [
"\n RDKit 3D\n\n 46 49 0 0 0 0 0 0 0 0999 V2000\n -4.6904 0.3987 -0.1418 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.2022 -1.2233 -0.4171 C 0 0 2 0 0 0 0 0 0 0 0 0\n -5.3554 -1.7679 -0.3611 O 0 0 0 0 0 0 0 0 0 0 0 0\n -3.0168 -1.6352 0.5174 C ... |
CHEMBL574737::en4_A2:R;A4:S;A6:S;A8:R;A34:R | CHEMBL574737 | 4 | 1 | 50,172 | [
"\n RDKit 3D\n\n 62 69 0 0 0 0 0 0 0 0999 V2000\n -5.8878 0.9150 -0.0704 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.5444 1.3985 -0.1971 N 0 0 0 0 0 0 0 0 0 0 0 0\n -3.4010 1.1944 0.6075 C 0 0 2 0 0 0 0 0 0 0 0 0\n -2.2393 2.2922 0.5861 C ... |
CHEMBL574737::en3_A2:S;A4:R;A6:R;A8:R;A34:R | CHEMBL574737 | 3 | 1 | 50,173 | [
"\n RDKit 3D\n\n 62 69 0 0 0 0 0 0 0 0999 V2000\n 4.9799 -2.4433 0.6985 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.2258 -1.5000 1.1150 N 0 0 0 0 0 0 0 0 0 0 0 0\n 3.2103 -1.0551 0.1296 C 0 0 1 0 0 0 0 0 0 0 0 0\n 2.2285 -2.2336 0.2140 C ... |
CHEMBL576981::en2_A1:S;A3:S;A22:R;A24:S | CHEMBL576981 | 2 | 1 | 50,174 | [
"\n RDKit 3D\n\n 46 49 0 0 0 0 0 0 0 0999 V2000\n -5.8533 0.6150 -1.3007 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.5205 0.1664 0.2872 C 0 0 2 0 0 0 0 0 0 0 0 0\n -6.3185 1.2523 1.0122 O 0 0 0 0 0 0 0 0 0 0 0 0\n -3.9383 0.5961 0.6564 C ... |
CHEMBL560895::en0_A23:S;A26:S | CHEMBL560895 | 0 | 3 | 50,175 | [
"\n RDKit 3D\n\n 60 63 0 0 0 0 0 0 0 0999 V2000\n -4.5251 1.9343 -0.9222 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.9834 0.7505 0.2169 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.8801 1.7108 1.1759 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.6574 -0.1862 -0.4954 C ... |
CHEMBL576981::en4_A1:S;A3:R;A22:S;A24:S | CHEMBL576981 | 4 | 2 | 50,178 | [
"\n RDKit 3D\n\n 46 49 0 0 0 0 0 0 0 0999 V2000\n -2.5030 1.0701 1.8618 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.7838 0.5983 1.3495 C 0 0 2 0 0 0 0 0 0 0 0 0\n -4.6971 0.9999 2.3723 O 0 0 0 0 0 0 0 0 0 0 0 0\n -3.7756 -0.6323 0.7227 C ... |
CHEMBL566315::en1_A2:R;A3:S;A5:R;A6:R;A9:S;A11:S;A12:R;A21:S;A22:R;A26:S;A29:S | CHEMBL566315 | 1 | 1 | 50,180 | [
"\n RDKit 3D\n\n 74 77 0 0 0 0 0 0 0 0999 V2000\n -4.5332 -2.0608 -2.3577 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.7444 -2.5790 -0.9336 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.6804 -1.3398 -0.4173 C 0 0 1 0 0 0 0 0 0 0 0 0\n -1.5849 -0.9448 -1.4924 C ... |
CHEMBL576222::en4_A10:S;A12:S;A14:S | CHEMBL576222 | 4 | 1 | 50,181 | [
"\n RDKit 3D\n\n 52 54 0 0 0 0 0 0 0 0999 V2000\n -5.4591 -1.5405 -2.4744 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.0331 -0.5427 -1.7174 O 0 0 0 0 0 0 0 0 0 0 0 0\n -3.8968 -0.3214 -0.9215 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.0077 -1.4500 -0.6705 C ... |
CHEMBL577711::en0_A14:R;A16:R;A19:S | CHEMBL577711 | 0 | 2 | 50,182 | [
"\n RDKit 3D\n\n 52 53 0 0 0 0 0 0 0 0999 V2000\n 3.7576 -2.4104 1.7954 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.9581 -2.6456 0.3793 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.5328 -1.1326 -0.2286 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.6727 0.0215 -0.0428 C ... |
CHEMBL578211::en0_A6:R | CHEMBL578211 | 0 | 1 | 50,184 | [
"\n RDKit 3D\n\n 25 26 0 0 0 0 0 0 0 0999 V2000\n -1.3384 -1.0857 1.6845 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.4678 -0.5137 0.5939 N 0 0 0 0 0 0 0 0 0 0 0 0\n -2.5682 -0.3012 -0.1153 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.4408 -1.0644 0.0965 O ... |
CHEMBL577::en1_A1:R;A3:R;A21:R | CHEMBL577 | 1 | 5 | 50,185 | [
"\n RDKit 3D\n\n 49 50 0 0 0 0 0 0 0 0999 V2000\n -1.1315 -1.5367 1.5541 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.1457 -0.7479 0.4764 C 0 0 1 0 0 0 0 0 0 0 0 0\n 0.0938 -0.3420 -0.3237 N 0 0 0 0 0 0 0 0 0 0 0 0\n 1.3101 0.3800 0.1315 C ... |
CHEMBL57684::en1_A25:R | CHEMBL57684 | 1 | 9 | 50,190 | [
"\n RDKit 3D\n\n 70 74 0 0 0 0 0 0 0 0999 V2000\n -6.0138 4.6319 -1.7895 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.7325 4.8727 -1.0853 O 0 0 0 0 0 0 0 0 0 0 0 0\n -3.9026 4.1639 -0.4902 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.6630 4.6126 0.1147 C ... |
CHEMBL576981::en1_A1:R;A3:R;A22:R;A24:S | CHEMBL576981 | 1 | 1 | 50,199 | [
"\n RDKit 3D\n\n 46 49 0 0 0 0 0 0 0 0999 V2000\n -5.9703 -0.4232 1.8957 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.4987 -0.9027 1.4107 C 0 0 1 0 0 0 0 0 0 0 0 0\n -4.5508 -1.6930 0.4250 O 0 0 0 0 0 0 0 0 0 0 0 0\n -3.8017 0.5904 0.8466 C ... |
CHEMBL577711::en4_A14:R;A16:R;A19:R | CHEMBL577711 | 4 | 2 | 50,200 | [
"\n RDKit 3D\n\n 52 53 0 0 0 0 0 0 0 0999 V2000\n -4.4934 -2.8994 1.4682 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.8851 -1.7810 1.0064 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.4503 -1.2949 -0.3793 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.7860 -0.0896 -1.0899 C ... |
CHEMBL576981::en3_A1:R;A3:S;A22:R;A24:S | CHEMBL576981 | 3 | 1 | 50,202 | [
"\n RDKit 3D\n\n 46 49 0 0 0 0 0 0 0 0999 V2000\n -6.1065 1.4325 0.7439 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.5678 0.6245 -0.4808 C 0 0 1 0 0 0 0 0 0 0 0 0\n -5.2221 1.8248 -1.4351 O 0 0 0 0 0 0 0 0 0 0 0 0\n -4.3026 -0.1869 -0.2521 C ... |
CHEMBL551064::en0_A24:S;A26:S | CHEMBL551064 | 0 | 4 | 50,203 | [
"\n RDKit 3D\n\n 59 64 0 0 0 0 0 0 0 0999 V2000\n 0.5257 -3.4291 1.6897 N 0 0 0 0 0 0 0 0 0 0 0 0\n -0.5090 -3.4423 1.0646 C 0 0 0 0 0 3 0 0 0 0 0 0\n -1.3513 -4.2345 1.0242 N 0 0 0 0 0 0 0 0 0 0 0 0\n -2.4243 -4.0949 0.4007 C ... |
CHEMBL566315::en3_A2:R;A3:S;A5:R;A6:S;A9:S;A11:S;A12:R;A21:S;A22:S;A26:S;A29:R | CHEMBL566315 | 3 | 1 | 50,207 | [
"\n RDKit 3D\n\n 74 77 0 0 0 0 0 0 0 0999 V2000\n -3.6559 3.6666 0.3574 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.8409 2.4603 1.3447 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.3801 1.4079 0.5797 C 0 0 1 0 0 0 0 0 0 0 0 0\n -0.9750 0.8266 1.1735 C ... |
CHEMBL578211::en1_A6:S | CHEMBL578211 | 1 | 2 | 50,208 | [
"\n RDKit 3D\n\n 25 26 0 0 0 0 0 0 0 0999 V2000\n -1.8813 1.8885 0.2590 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.6527 0.2905 0.0768 N 0 0 0 0 0 0 0 0 0 0 0 0\n -2.1243 -0.0852 -1.0237 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.7193 0.4229 -1.8550 O ... |
CHEMBL574737::en0_A2:R;A4:S;A6:R;A8:R;A34:R | CHEMBL574737 | 0 | 1 | 50,210 | [
"\n RDKit 3D\n\n 62 69 0 0 0 0 0 0 0 0999 V2000\n -2.6275 2.0832 2.8214 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.0987 0.9749 1.9472 N 0 0 0 0 0 0 0 0 0 0 0 0\n -2.2085 0.9048 0.8122 C 0 0 2 0 0 0 0 0 0 0 0 0\n -2.0155 2.0007 -0.2192 C ... |
CHEMBL574737::en1_A2:S;A4:S;A6:R;A8:R;A34:R | CHEMBL574737 | 1 | 1 | 50,211 | [
"\n RDKit 3D\n\n 62 69 0 0 0 0 0 0 0 0999 V2000\n 4.6806 -1.8491 1.2594 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.9510 -0.8524 1.2790 N 0 0 0 0 0 0 0 0 0 0 0 0\n 3.0480 -0.6096 0.1638 C 0 0 1 0 0 0 0 0 0 0 0 0\n 1.8870 -1.5205 0.3744 C ... |
CHEMBL577::en0_A1:S;A3:R;A21:R | CHEMBL577 | 0 | 4 | 50,212 | [
"\n RDKit 3D\n\n 49 50 0 0 0 0 0 0 0 0999 V2000\n 1.5633 -3.1487 -0.3439 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.2495 -1.9137 0.1191 C 0 0 2 0 0 0 0 0 0 0 0 0\n -0.1638 -1.5754 -0.0559 N 0 0 0 0 0 0 0 0 0 0 0 0\n -0.6601 -0.3544 0.3850 C ... |
CHEMBL57684::en0_A25:S | CHEMBL57684 | 0 | 10 | 50,216 | [
"\n RDKit 3D\n\n 70 74 0 0 0 0 0 0 0 0999 V2000\n -4.9718 4.9931 2.5783 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.5154 4.5647 2.4664 O 0 0 0 0 0 0 0 0 0 0 0 0\n -3.1154 3.6353 1.8162 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.6638 3.4130 1.6249 C ... |
CHEMBL578::en4_A5:S;A15:R;A23:S | CHEMBL578 | 4 | 3 | 50,226 | [
"\n RDKit 3D\n\n 55 56 0 0 0 0 0 0 0 0999 V2000\n 1.3094 5.1913 0.2704 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.1995 3.9130 -0.6773 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.8640 2.8818 -0.0850 O 0 0 0 0 0 0 0 0 0 0 0 0\n 1.9431 2.0695 0.3534 C ... |
CHEMBL577::en3_A1:R;A3:S;A21:R | CHEMBL577 | 3 | 4 | 50,229 | [
"\n RDKit 3D\n\n 49 50 0 0 0 0 0 0 0 0999 V2000\n -0.9039 -0.2998 -2.5217 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.9494 -1.5243 -1.2900 C 0 0 1 0 0 0 0 0 0 0 0 0\n -0.6438 -0.7797 0.0304 N 0 0 0 0 0 0 0 0 0 0 0 0\n 0.7280 -0.1885 0.3472 C ... |
CHEMBL578::en1_A5:R;A15:R;A23:R | CHEMBL578 | 1 | 3 | 50,233 | [
"\n RDKit 3D\n\n 55 56 0 0 0 0 0 0 0 0999 V2000\n 1.4588 5.4073 -0.5236 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.2337 4.0253 0.2429 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.5580 3.0282 -0.0248 O 0 0 0 0 0 0 0 0 0 0 0 0\n 1.9176 2.3521 -1.1633 C ... |
CHEMBL577711::en1_A14:S;A16:R;A19:S | CHEMBL577711 | 1 | 2 | 50,236 | [
"\n RDKit 3D\n\n 52 53 0 0 0 0 0 0 0 0999 V2000\n -4.3682 -2.0192 -2.4504 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.6297 -1.3879 -1.2437 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.4247 0.0823 -0.9597 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.8526 0.9160 0.2136 C ... |
CHEMBL577::en2_A1:S;A3:S;A21:R | CHEMBL577 | 2 | 3 | 50,238 | [
"\n RDKit 3D\n\n 49 50 0 0 0 0 0 0 0 0999 V2000\n -0.6308 0.4090 2.1739 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.0078 -0.5624 1.0381 C 0 0 2 0 0 0 0 0 0 0 0 0\n -0.4903 0.2283 -0.2135 N 0 0 0 0 0 0 0 0 0 0 0 0\n 0.8099 -0.3574 -0.7922 C ... |
CHEMBL577711::en2_A14:R;A16:S;A19:S | CHEMBL577711 | 2 | 2 | 50,241 | [
"\n RDKit 3D\n\n 52 53 0 0 0 0 0 0 0 0999 V2000\n -4.7700 0.0465 3.5994 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.0810 -0.2486 2.3055 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.4671 1.1662 1.4497 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.9252 1.1009 -0.0284 C ... |
CHEMBL577::en4_A1:S;A3:R;A21:S | CHEMBL577 | 4 | 4 | 50,243 | [
"\n RDKit 3D\n\n 49 50 0 0 0 0 0 0 0 0999 V2000\n -1.4490 -0.0947 -2.4057 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.1408 0.7933 -1.2426 C 0 0 2 0 0 0 0 0 0 0 0 0\n -0.4230 0.5272 -0.0627 N 0 0 0 0 0 0 0 0 0 0 0 0\n 0.9415 -0.1720 -0.2913 C ... |
CHEMBL573677::en0_A1:R | CHEMBL573677 | 0 | 11 | 50,247 | [
"\n RDKit 3D\n\n 75 78 0 0 0 0 0 0 0 0999 V2000\n -1.0130 -1.0085 -2.6343 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.6285 -0.0445 -1.5801 C 0 0 2 0 0 0 0 0 0 0 0 0\n 0.7945 0.0364 -0.9403 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.0174 0.1243 -1.9581 C ... |
CHEMBL577711::en3_A14:S;A16:S;A19:S | CHEMBL577711 | 3 | 3 | 50,258 | [
"\n RDKit 3D\n\n 52 53 0 0 0 0 0 0 0 0999 V2000\n -6.5447 3.2831 0.3668 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.8398 1.7433 0.0990 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.3802 1.8457 0.6156 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.6005 0.5032 0.1995 C ... |
CHEMBL578::en0_A5:S;A15:R;A23:R | CHEMBL578 | 0 | 4 | 50,261 | [
"\n RDKit 3D\n\n 55 56 0 0 0 0 0 0 0 0999 V2000\n -3.6661 3.5852 1.6757 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.0760 3.6256 1.7837 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.3251 2.6124 1.6877 O 0 0 0 0 0 0 0 0 0 0 0 0\n -1.1017 2.0425 0.4751 C ... |
CHEMBL578::en3_A5:R;A15:S;A23:R | CHEMBL578 | 3 | 5 | 50,265 | [
"\n RDKit 3D\n\n 55 56 0 0 0 0 0 0 0 0999 V2000\n -2.2684 4.6090 -3.2410 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.7486 3.0744 -2.6862 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.3193 3.0083 -1.3472 O 0 0 0 0 0 0 0 0 0 0 0 0\n -1.2455 2.1046 -1.1563 C ... |
CHEMBL579::en2_A1:S;A3:S;A21:R | CHEMBL579 | 2 | 4 | 50,270 | [
"\n RDKit 3D\n\n 55 57 0 0 0 0 0 0 0 0999 V2000\n 0.2261 -0.3365 -2.4691 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.1534 -1.0407 -0.9901 C 0 0 2 0 0 0 0 0 0 0 0 0\n 0.7298 -1.8237 -0.3834 N 0 0 0 0 0 0 0 0 0 0 0 0\n 1.8887 -1.4483 0.4906 C ... |
CHEMBL579217::en0_A17:S;A22:R;A25:S | CHEMBL579217 | 0 | 1 | 50,274 | [
"\n RDKit 3D\n\n 58 60 0 0 0 0 0 0 0 0999 V2000\n 2.3826 -2.0896 -3.4466 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.1852 -1.5097 -2.4168 O 0 0 0 0 0 0 0 0 0 0 0 0\n 2.5340 -0.7550 -1.3706 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.2643 -0.9481 -1.1370 C ... |
CHEMBL579217::en3_A17:R;A22:S;A25:S | CHEMBL579217 | 3 | 1 | 50,275 | [
"\n RDKit 3D\n\n 58 60 0 0 0 0 0 0 0 0999 V2000\n 2.8309 -3.6707 1.8700 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.6167 -2.8543 1.3003 O 0 0 0 0 0 0 0 0 0 0 0 0\n 2.9711 -1.4985 0.9590 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.7177 -1.2973 1.2257 C ... |
CHEMBL579::en0_A1:S;A3:R;A21:R | CHEMBL579 | 0 | 3 | 50,276 | [
"\n RDKit 3D\n\n 55 57 0 0 0 0 0 0 0 0999 V2000\n -1.1844 1.6113 0.0364 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.7429 -0.0873 0.2161 C 0 0 2 0 0 0 0 0 0 0 0 0\n 0.6688 -0.1871 -0.0872 N 0 0 0 0 0 0 0 0 0 0 0 0\n 1.7693 0.5913 0.5513 C ... |
CHEMBL579217::en1_A17:R;A22:R;A25:S | CHEMBL579217 | 1 | 1 | 50,279 | [
"\n RDKit 3D\n\n 58 60 0 0 0 0 0 0 0 0999 V2000\n -3.8310 -2.7743 -1.9657 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.2146 -1.8174 -1.2137 O 0 0 0 0 0 0 0 0 0 0 0 0\n -3.2734 -0.6681 -0.8126 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.8205 -0.8056 -0.9970 C ... |
CHEMBL579217::en2_A17:S;A22:S;A25:S | CHEMBL579217 | 2 | 1 | 50,280 | [
"\n RDKit 3D\n\n 58 60 0 0 0 0 0 0 0 0999 V2000\n 2.7108 -2.9291 2.5428 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.4953 -2.3080 1.7439 O 0 0 0 0 0 0 0 0 0 0 0 0\n 2.8288 -1.1384 1.0527 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.5618 -0.9181 1.2056 C ... |
CHEMBL582912::en0_A7:R;A23:R | CHEMBL582912 | 0 | 3 | 50,281 | [
"\n RDKit 3D\n\n 49 51 0 0 0 0 0 0 0 0999 V2000\n -5.2220 -1.4681 -2.4781 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.3120 -1.8822 -1.1024 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.3650 -0.5251 -0.8461 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.3484 0.3159 0.1590 C ... |
CHEMBL579217::en4_A17:S;A22:R;A25:R | CHEMBL579217 | 4 | 1 | 50,284 | [
"\n RDKit 3D\n\n 58 60 0 0 0 0 0 0 0 0999 V2000\n 3.2711 -3.6640 0.1688 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.8323 -2.5678 0.0006 O 0 0 0 0 0 0 0 0 0 0 0 0\n 2.9515 -1.3353 -0.0812 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.6708 -1.5088 0.0936 C ... |
CHEMBL582912::en2_A7:R;A23:S | CHEMBL582912 | 2 | 2 | 50,285 | [
"\n RDKit 3D\n\n 49 51 0 0 0 0 0 0 0 0999 V2000\n -6.3773 1.8762 -2.5670 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.6483 2.1720 -1.1612 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.1508 2.4126 -1.2897 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.2162 1.4294 -0.8850 C ... |
CHEMBL582912::en1_A7:S;A23:R | CHEMBL582912 | 1 | 2 | 50,287 | [
"\n RDKit 3D\n\n 49 51 0 0 0 0 0 0 0 0999 V2000\n 6.1981 -2.3715 -2.2685 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.6709 -1.2046 -1.8410 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.2149 -1.1072 -1.7409 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.5341 -0.9975 -0.6597 C ... |
CHEMBL581::en0_A3:S;A5:R;A17:R | CHEMBL581 | 0 | 6 | 50,289 | [
"\n RDKit 3D\n\n 64 66 0 0 0 0 0 0 0 0999 V2000\n -2.9506 -4.6512 0.5655 O 0 0 0 0 0 0 0 0 0 0 0 0\n -2.7772 -3.9004 -0.0612 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.7774 -3.7802 -1.3967 O 0 0 0 0 0 0 0 0 0 0 0 0\n -2.5685 -2.2769 0.4011 C ... |
CHEMBL578::en2_A5:S;A15:S;A23:R | CHEMBL578 | 2 | 2 | 50,295 | [
"\n RDKit 3D\n\n 55 56 0 0 0 0 0 0 0 0999 V2000\n -4.0279 -3.5171 -0.4029 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.4679 -4.0643 -0.1296 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.7282 -2.7855 0.5081 O 0 0 0 0 0 0 0 0 0 0 0 0\n -1.2274 -1.8131 -0.2679 C ... |
CHEMBL581::en3_A3:R;A5:S;A17:R | CHEMBL581 | 3 | 6 | 50,297 | [
"\n RDKit 3D\n\n 64 66 0 0 0 0 0 0 0 0999 V2000\n -2.2568 -2.4067 -1.9587 O 0 0 0 0 0 0 0 0 0 0 0 0\n -2.2077 -1.6229 -2.5411 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.9734 -1.4071 -3.8609 O 0 0 0 0 0 0 0 0 0 0 0 0\n -2.4971 -0.0629 -2.0371 C ... |
CHEMBL583912::en1_A9:S;A18:R | CHEMBL583912 | 1 | 1 | 50,303 | [
"\n RDKit 3D\n\n 35 37 0 0 0 0 0 0 0 0999 V2000\n 4.0760 3.1553 0.5859 O 0 0 0 0 0 0 0 0 0 0 0 0\n 3.5848 1.7643 0.3982 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.3175 0.9065 -0.1163 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.7518 -0.3280 -0.3893 C ... |
CHEMBL58323::en0_A3:S | CHEMBL58323 | 0 | 3 | 50,304 | [
"\n RDKit 3D\n\n 36 36 0 0 0 0 0 0 0 0999 V2000\n 4.1319 -1.1416 1.1495 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.0301 -0.8679 1.8491 O 0 0 0 0 0 0 0 0 0 0 0 0\n 1.8855 -1.2360 1.3476 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.5962 -0.7819 -0.0707 C ... |
CHEMBL579::en1_A1:R;A3:R;A21:R | CHEMBL579 | 1 | 7 | 50,307 | [
"\n RDKit 3D\n\n 55 57 0 0 0 0 0 0 0 0999 V2000\n -0.6502 1.0983 3.1404 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.3762 0.5838 1.7604 C 0 0 1 0 0 0 0 0 0 0 0 0\n -1.4971 1.2988 1.0205 N 0 0 0 0 0 0 0 0 0 0 0 0\n -1.3974 0.9482 -0.3977 C ... |
CHEMBL583912::en2_A9:R;A18:S | CHEMBL583912 | 2 | 1 | 50,314 | [
"\n RDKit 3D\n\n 35 37 0 0 0 0 0 0 0 0999 V2000\n 4.8262 -2.4671 0.1218 O 0 0 0 0 0 0 0 0 0 0 0 0\n 4.0307 -1.6332 0.1956 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.5788 -0.1351 0.3335 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.8095 0.9184 0.3157 C ... |
CHEMBL58323::en1_A3:R | CHEMBL58323 | 1 | 3 | 50,315 | [
"\n RDKit 3D\n\n 36 36 0 0 0 0 0 0 0 0999 V2000\n -2.9722 2.6783 -1.7551 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.7981 1.2827 -2.3887 O 0 0 0 0 0 0 0 0 0 0 0 0\n -2.8587 0.3332 -1.6401 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.6822 0.0736 -0.5638 C ... |
CHEMBL582912::en4_A7:R;A23:R | CHEMBL582912 | 4 | 2 | 50,318 | [
"\n RDKit 3D\n\n 49 51 0 0 0 0 0 0 0 0999 V2000\n -6.3382 -2.3092 -1.4140 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.0440 -2.8996 -0.4533 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.6650 -1.5609 0.4648 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.4699 -0.8418 0.4241 C ... |
CHEMBL579::en4_A1:S;A3:R;A21:S | CHEMBL579 | 4 | 7 | 50,320 | [
"\n RDKit 3D\n\n 55 57 0 0 0 0 0 0 0 0999 V2000\n -0.5341 1.6298 0.3722 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.3171 0.0302 -0.1541 C 0 0 2 0 0 0 0 0 0 0 0 0\n 0.9778 -0.0474 -0.7881 N 0 0 0 0 0 0 0 0 0 0 0 0\n 2.2805 0.0629 -0.0164 C ... |
CHEMBL579::en3_A1:R;A3:S;A21:R | CHEMBL579 | 3 | 6 | 50,327 | [
"\n RDKit 3D\n\n 55 57 0 0 0 0 0 0 0 0999 V2000\n -0.0617 1.7885 -2.8653 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.1972 1.9600 -1.2856 C 0 0 1 0 0 0 0 0 0 0 0 0\n -0.7541 1.5068 -0.4401 N 0 0 0 0 0 0 0 0 0 0 0 0\n -2.0335 1.9560 -0.5841 C ... |
CHEMBL583912::en0_A9:R;A18:R | CHEMBL583912 | 0 | 1 | 50,333 | [
"\n RDKit 3D\n\n 35 37 0 0 0 0 0 0 0 0999 V2000\n -3.7197 2.8929 1.8934 O 0 0 0 0 0 0 0 0 0 0 0 0\n -3.0442 1.7092 1.2728 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.4818 1.6138 -0.0316 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.8116 0.5395 -0.7487 C ... |
CHEMBL58832::en0_A4:S | CHEMBL58832 | 0 | 1 | 50,334 | [
"\n RDKit 3D\n\n 17 16 0 0 0 0 0 0 0 0999 V2000\n -2.4905 -0.6255 0.2566 N 0 0 0 0 0 0 0 0 0 0 0 0\n -2.0005 0.2747 -0.3047 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.6818 1.1352 -1.0489 O 0 0 0 0 0 0 0 0 0 0 0 0\n -0.4426 0.8578 -0.0123 C ... |
CHEMBL582857::en0_A12:S;A23:R;A26:R | CHEMBL582857 | 0 | 3 | 50,335 | [
"\n RDKit 3D\n\n 75 79 0 0 0 0 0 0 0 0999 V2000\n 6.8757 -2.0673 0.8444 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.9329 -0.9959 0.3338 O 0 0 0 0 0 0 0 0 0 0 0 0\n 5.8485 -0.0206 0.4244 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.9968 1.1901 -0.2103 C ... |
CHEMBL585902::en1_A5:S | CHEMBL585902 | 1 | 3 | 50,338 | [
"\n RDKit 3D\n\n 62 66 0 0 0 0 0 0 0 0999 V2000\n 1.1244 1.8774 1.2391 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.1848 0.7746 0.8733 N 0 0 0 0 0 0 0 0 0 0 0 0\n 0.4756 -0.2864 0.4973 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.8627 -0.7629 0.4149 N ... |
CHEMBL582912::en3_A7:S;A23:S | CHEMBL582912 | 3 | 3 | 50,341 | [
"\n RDKit 3D\n\n 49 51 0 0 0 0 0 0 0 0999 V2000\n -3.6873 1.7751 2.0212 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.0669 2.0136 0.7596 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.3774 1.0808 0.0616 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.7522 0.3791 -1.0197 C ... |
CHEMBL583912::en3_A9:S;A18:S | CHEMBL583912 | 3 | 1 | 50,344 | [
"\n RDKit 3D\n\n 35 37 0 0 0 0 0 0 0 0999 V2000\n -4.7570 2.7647 0.0393 O 0 0 0 0 0 0 0 0 0 0 0 0\n -3.9566 1.4115 0.1304 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.5653 0.3952 0.1861 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.7399 -0.8153 0.1585 C ... |
CHEMBL582857::en3_A12:R;A23:S;A26:R | CHEMBL582857 | 3 | 2 | 50,345 | [
"\n RDKit 3D\n\n 75 79 0 0 0 0 0 0 0 0999 V2000\n 8.0099 0.6818 -0.2347 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.8980 1.2177 -0.0172 O 0 0 0 0 0 0 0 0 0 0 0 0\n 5.8043 0.7941 0.3751 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.8080 -0.6063 0.6531 C ... |
CHEMBL58832::en1_A4:R | CHEMBL58832 | 1 | 1 | 50,347 | [
"\n RDKit 3D\n\n 17 16 0 0 0 0 0 0 0 0999 V2000\n -2.6017 -0.4286 -1.1450 N 0 0 0 0 0 0 0 0 0 0 0 0\n -1.8039 -0.0408 -0.0515 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.9346 1.3323 0.2640 O 0 0 0 0 0 0 0 0 0 0 0 0\n -0.7115 -0.7798 0.6587 C ... |
CHEMBL58711::en0_A19:S | CHEMBL58711 | 0 | 1 | 50,348 | [
"\n RDKit 3D\n\n 41 43 0 0 0 0 0 0 0 0999 V2000\n 4.3919 1.2344 0.2473 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.2067 0.6635 -0.3513 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.8690 1.8011 -1.4813 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.6299 -0.2299 0.0060 C ... |
CHEMBL58711::en1_A19:R | CHEMBL58711 | 1 | 1 | 50,349 | [
"\n RDKit 3D\n\n 41 43 0 0 0 0 0 0 0 0999 V2000\n 4.2575 -0.4103 1.2313 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.7475 -1.1822 0.0793 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.5022 -2.1523 -0.4856 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.7853 -0.5045 -0.5263 C ... |
CHEMBL582857::en2_A12:S;A23:S;A26:R | CHEMBL582857 | 2 | 4 | 50,350 | [
"\n RDKit 3D\n\n 75 79 0 0 0 0 0 0 0 0999 V2000\n 5.9197 -1.5688 -2.4811 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.9767 -1.0685 -1.1531 O 0 0 0 0 0 0 0 0 0 0 0 0\n 4.9255 -0.0949 -0.8538 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.0838 0.5726 0.3488 C ... |
CHEMBL551064::en1_A24:R;A26:R | CHEMBL551064 | 1 | 4 | 50,354 | [
"\n RDKit 3D\n\n 59 64 0 0 0 0 0 0 0 0999 V2000\n 0.9444 2.0272 1.4882 N 0 0 0 0 0 0 0 0 0 0 0 0\n -0.2516 1.5656 1.2574 C 0 0 0 0 0 3 0 0 0 0 0 0\n -1.1468 2.6488 1.6677 N 0 0 0 0 0 0 0 0 0 0 0 0\n -2.3395 2.3295 1.4534 C ... |
CHEMBL585902::en0_A5:R | CHEMBL585902 | 0 | 3 | 50,358 | [
"\n RDKit 3D\n\n 62 66 0 0 0 0 0 0 0 0999 V2000\n 1.4931 1.6906 0.7026 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.5220 0.6406 0.3060 N 0 0 0 0 0 0 0 0 0 0 0 0\n 0.7559 -0.4199 -0.1092 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.0721 -1.0469 -0.1252 N ... |
CHEMBL582857::en4_A12:S;A23:R;A26:S | CHEMBL582857 | 4 | 3 | 50,361 | [
"\n RDKit 3D\n\n 75 79 0 0 0 0 0 0 0 0999 V2000\n 6.4716 -0.3053 -3.3980 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.1596 -0.8240 -1.9788 O 0 0 0 0 0 0 0 0 0 0 0 0\n 5.1350 0.0455 -1.4436 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.4877 1.0091 -2.0840 C ... |
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