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 |
|---|---|---|---|---|---|
CHEMBL262777::en1_A2:R;A10:R;A14:R;A22:S;A26:R;A30:R;A34:R;A53:R;A70:S;A72:S;A75:R;A77:R;A79:R;A81:S;A83:S;A86:S;A88:R;A99:S | CHEMBL262777 | 1 | 3 | 25,577 | [
"\n RDKit 3D\n\n176185 0 0 0 0 0 0 0 0999 V2000\n 7.3113 -2.5577 1.8599 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.3126 -3.1447 0.9056 N 0 0 0 0 0 0 0 0 0 0 0 0\n 8.6745 -1.9207 -0.1038 C 0 0 2 0 0 0 0 0 0 0 0 0\n 9.6740 -0.8715 0.4663 C ... |
CHEMBL271475::en4_A6:R;A8:R;A11:R;A13:S | CHEMBL271475 | 4 | 2 | 25,580 | [
"\n RDKit 3D\n\n 28 29 0 0 0 0 0 0 0 0999 V2000\n 4.8142 -0.9589 0.4555 O 0 0 0 0 0 0 0 0 0 0 0 0\n 3.8216 -0.7594 0.2075 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.6941 -0.8247 0.9173 N 0 0 0 0 0 0 0 0 0 0 0 0\n 1.4812 -0.4991 0.6417 C ... |
CHEMBL270515::en0_A4:R;A8:R;A24:S | CHEMBL270515 | 0 | 7 | 25,582 | [
"\n RDKit 3D\n\n 58 59 0 0 0 0 0 0 0 0999 V2000\n -3.4119 2.9265 -1.2622 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.6799 1.4774 -0.3559 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.0905 1.7905 0.1369 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.3506 0.4186 -1.2433 C ... |
CHEMBL270995::en1_A17:R;A22:S | CHEMBL270995 | 1 | 5 | 25,589 | [
"\n RDKit 3D\n\n 56 59 0 0 0 0 0 0 0 0999 V2000\n 8.3312 2.1849 2.2670 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.1673 1.6036 1.6678 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.0097 1.3721 2.1636 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.2311 1.1058 1.0532 C ... |
CHEMBL269897::en1_A1:R;A3:R;A6:R;A7:R;A10:R;A12:R;A16:S;A18:R;A21:S | CHEMBL269897 | 1 | 1 | 25,594 | [
"\n RDKit 3D\n\n 59 62 0 0 0 0 0 0 0 0999 V2000\n 3.4939 -0.9046 -2.0737 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.8886 0.2926 -1.4189 C 0 0 1 0 0 0 0 0 0 0 0 0\n 3.4739 1.5298 -2.2991 O 0 0 0 0 0 0 0 0 0 0 0 0\n 3.4997 0.8172 -0.0074 C ... |
CHEMBL264241::en2_A21:R;A23:S;A25:R;A30:S;A31:S;A33:S;A39:S;A40:R;A46:R;A47:S;A49:R;A61:S;A63:S;A69:S;A70:S | CHEMBL264241 | 2 | 4 | 25,595 | [
"\n RDKit 3D\n\n155161 0 0 0 0 0 0 0 0999 V2000\n 17.8470 -3.4284 -0.1172 C 0 0 0 0 0 0 0 0 0 0 0 0\n 17.2070 -2.3146 0.2584 C 0 0 0 0 0 0 0 0 0 0 0 0\n 17.9322 -1.2884 1.3448 C 0 0 0 0 0 0 0 0 0 0 0 0\n 17.2766 -0.0369 1.7002 C ... |
CHEMBL261814::en1_A2:S;A3:R;A5:S;A6:R;A8:R;A12:S;A15:R;A18:R;A22:R;A23:R;A27:R;A29:R;A31:S;A33:S;A34:R;A36:R;A39:S | CHEMBL261814 | 1 | 4 | 25,599 | [
"\n RDKit 3D\n\n109113 0 0 0 0 0 0 0 0999 V2000\n 3.4833 -1.7649 -0.8739 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.5317 -1.1326 -1.5116 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.6080 -0.1159 -0.6052 C 0 0 1 0 0 0 0 0 0 0 0 0\n 2.4264 0.9377 0.2130 C ... |
CHEMBL271475::en2_A6:R;A8:S;A11:S;A13:S | CHEMBL271475 | 2 | 2 | 25,603 | [
"\n RDKit 3D\n\n 28 29 0 0 0 0 0 0 0 0999 V2000\n 4.4080 2.0983 0.6132 O 0 0 0 0 0 0 0 0 0 0 0 0\n 3.5535 1.2014 0.4535 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.3312 1.6232 1.0168 N 0 0 0 0 0 0 0 0 0 0 0 0\n 1.2505 0.8936 0.8069 C ... |
CHEMBL271475::en0_A6:R;A8:R;A11:S;A13:S | CHEMBL271475 | 0 | 2 | 25,605 | [
"\n RDKit 3D\n\n 28 29 0 0 0 0 0 0 0 0999 V2000\n 3.6153 1.0008 2.6703 O 0 0 0 0 0 0 0 0 0 0 0 0\n 2.9426 0.4945 1.8928 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.9127 -0.5945 1.4023 N 0 0 0 0 0 0 0 0 0 0 0 0\n 2.1657 -1.1424 0.4371 C ... |
CHEMBL269897::en0_A1:S;A3:R;A6:R;A7:R;A10:R;A12:R;A16:S;A18:R;A21:S | CHEMBL269897 | 0 | 1 | 25,607 | [
"\n RDKit 3D\n\n 59 62 0 0 0 0 0 0 0 0999 V2000\n 5.4801 -0.2461 -0.6586 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.4752 -1.0725 0.3164 C 0 0 2 0 0 0 0 0 0 0 0 0\n 4.0906 -2.0872 -0.2385 O 0 0 0 0 0 0 0 0 0 0 0 0\n 3.4489 0.1112 0.6110 C ... |
CHEMBL269277::en3_A3:S;A6:R;A12:R;A14:R;A17:R;A18:S;A22:S;A27:R;A30:S;A32:S | CHEMBL269277 | 3 | 1 | 25,608 | [
"\n RDKit 3D\n\n 81 85 0 0 0 0 0 0 0 0999 V2000\n -3.4434 0.1301 3.2220 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.9791 -0.9033 2.5107 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.6106 -1.9313 3.0198 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.0348 -0.5210 1.0183 C ... |
CHEMBL261814::en0_A2:R;A3:S;A5:S;A6:R;A8:S;A12:S;A15:R;A18:S;A22:R;A23:S;A27:R;A29:R;A31:S;A33:S;A34:R;A36:R;A39:S | CHEMBL261814 | 0 | 2 | 25,609 | [
"\n RDKit 3D\n\n109113 0 0 0 0 0 0 0 0999 V2000\n -1.1700 2.8640 -0.5768 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.8051 1.1905 -0.2220 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.3617 0.8692 1.0879 C 0 0 2 0 0 0 0 0 0 0 0 0\n -2.8213 1.0515 1.1229 C ... |
CHEMBL271475::en1_A6:S;A8:R;A11:S;A13:S | CHEMBL271475 | 1 | 2 | 25,611 | [
"\n RDKit 3D\n\n 28 29 0 0 0 0 0 0 0 0999 V2000\n 5.0918 0.2497 -0.5078 O 0 0 0 0 0 0 0 0 0 0 0 0\n 3.9919 0.0478 -0.2107 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.4358 1.0551 0.7687 N 0 0 0 0 0 0 0 0 0 0 0 0\n 2.1956 1.1248 1.1092 C ... |
CHEMBL264241::en0_A21:S;A23:R;A25:R;A30:S;A31:S;A33:S;A39:S;A40:S;A46:R;A47:R;A49:R;A61:R;A63:R;A69:R;A70:S | CHEMBL264241 | 0 | 5 | 25,613 | [
"\n RDKit 3D\n\n155161 0 0 0 0 0 0 0 0999 V2000\n 19.1288 -1.6769 0.3572 C 0 0 0 0 0 0 0 0 0 0 0 0\n 18.1141 -2.6255 1.1985 C 0 0 0 0 0 0 0 0 0 0 0 0\n 16.7342 -1.8966 0.8933 C 0 0 0 0 0 0 0 0 0 0 0 0\n 16.5507 -0.5017 1.3719 C ... |
CHEMBL271896::en1_A4:S;A9:S;A10:R;A15:R | CHEMBL271896 | 1 | 4 | 25,618 | [
"\n RDKit 3D\n\n 69 70 0 0 0 0 0 0 0 0999 V2000\n -5.2498 -0.5660 -3.1514 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.9890 0.1813 -2.8155 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.2393 1.5324 -1.8312 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.3424 1.1876 -0.3407 C ... |
CHEMBL27193::en0_A1:R;A12:R | CHEMBL27193 | 0 | 4 | 25,622 | [
"\n RDKit 3D\n\n 48 49 0 0 0 0 0 0 0 0999 V2000\n -2.3146 -1.5758 1.8150 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.0064 -1.2529 0.4939 C 0 0 2 0 0 0 0 0 0 0 0 0\n -3.0770 -1.5219 -0.4642 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.3429 -0.8582 -0.2668 C ... |
CHEMBL271475::en3_A6:S;A8:S;A11:S;A13:S | CHEMBL271475 | 3 | 2 | 25,626 | [
"\n RDKit 3D\n\n 28 29 0 0 0 0 0 0 0 0999 V2000\n 4.7785 -0.7228 -1.3994 O 0 0 0 0 0 0 0 0 0 0 0 0\n 3.8217 -0.6449 -0.7656 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.6433 -0.9638 -1.2070 N 0 0 0 0 0 0 0 0 0 0 0 0\n 1.4639 -0.7907 -0.7191 C ... |
CHEMBL270515::en4_A4:R;A8:R;A24:R | CHEMBL270515 | 4 | 4 | 25,628 | [
"\n RDKit 3D\n\n 58 59 0 0 0 0 0 0 0 0999 V2000\n 4.3263 1.2056 1.3464 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.6470 1.7963 0.1644 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.7308 1.0714 -1.0408 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.7325 3.1061 -0.0328 C ... |
CHEMBL27193::en3_A1:S;A12:S | CHEMBL27193 | 3 | 4 | 25,632 | [
"\n RDKit 3D\n\n 48 49 0 0 0 0 0 0 0 0999 V2000\n -2.1484 -3.0832 -1.4398 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.7823 -1.9270 -2.0003 C 0 0 1 0 0 0 0 0 0 0 0 0\n -2.5187 -0.5439 -1.3548 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.4800 -0.5686 0.1693 C ... |
CHEMBL27193::en1_A1:S;A12:R | CHEMBL27193 | 1 | 4 | 25,636 | [
"\n RDKit 3D\n\n 48 49 0 0 0 0 0 0 0 0999 V2000\n -0.8955 -1.9473 1.4409 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.8984 -0.9695 0.5734 C 0 0 1 0 0 0 0 0 0 0 0 0\n -2.2647 -0.1073 0.6046 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.3122 -1.0999 0.2011 C ... |
CHEMBL27193::en2_A1:R;A12:S | CHEMBL27193 | 2 | 5 | 25,640 | [
"\n RDKit 3D\n\n 48 49 0 0 0 0 0 0 0 0999 V2000\n -0.3325 -0.0777 1.8386 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.7920 0.0558 0.8604 C 0 0 2 0 0 0 0 0 0 0 0 0\n 1.5445 1.5711 1.2546 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.5444 2.0553 0.1259 C ... |
CHEMBL263886::en1_A2:S;A6:R;A10:R;A12:R;A14:S;A16:S;A19:S;A23:S;A25:R;A28:R;A35:S;A37:R;A57:R | CHEMBL263886 | 1 | 4 | 25,645 | [
"\n RDKit 3D\n\n124128 0 0 0 0 0 0 0 0999 V2000\n -0.6517 -6.1153 0.3300 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.0309 -5.2539 1.4240 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.4907 -3.6235 1.1201 C 0 0 2 0 0 0 0 0 0 0 0 0\n -0.8252 -3.2876 -0.2027 O ... |
CHEMBL271227::en0_A4:R;A7:S;A12:R;A13:S;A16:S;A27:S | CHEMBL271227 | 0 | 1 | 25,649 | [
"\n RDKit 3D\n\n 62 66 0 0 0 0 0 0 0 0999 V2000\n -8.2145 -0.6552 0.9015 C 0 0 0 0 0 0 0 0 0 0 0 0\n -6.6748 -1.2553 0.9362 C 0 0 0 0 0 0 0 0 0 0 0 0\n -6.2284 -2.1482 1.1342 O 0 0 0 0 0 0 0 0 0 0 0 0\n -5.8031 -0.0300 0.5948 O ... |
CHEMBL272557::en1_A6:S;A8:R;A11:S;A13:S | CHEMBL272557 | 1 | 1 | 25,650 | [
"\n RDKit 3D\n\n 29 30 0 0 0 0 0 0 0 0999 V2000\n 4.8396 -0.2824 0.8132 N 0 0 0 0 0 0 0 0 0 0 0 0\n 3.6033 -0.4989 0.7366 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.9708 -1.3239 1.1664 N 0 0 0 0 0 0 0 0 0 0 0 0\n 1.7292 -1.5146 1.0450 C ... |
CHEMBL271896::en3_A4:S;A9:R;A10:R;A15:R | CHEMBL271896 | 3 | 4 | 25,651 | [
"\n RDKit 3D\n\n 69 70 0 0 0 0 0 0 0 0999 V2000\n -6.0745 -2.9633 0.7510 C 0 0 0 0 0 0 0 0 0 0 0 0\n -6.2715 -2.0299 1.8357 C 0 0 0 0 0 0 0 0 0 0 0 0\n -6.8389 -0.5525 1.1970 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.9453 0.2340 0.1802 C ... |
CHEMBL272557::en2_A6:R;A8:S;A11:S;A13:S | CHEMBL272557 | 2 | 1 | 25,655 | [
"\n RDKit 3D\n\n 29 30 0 0 0 0 0 0 0 0999 V2000\n 4.6204 0.6419 -0.2553 N 0 0 0 0 0 0 0 0 0 0 0 0\n 3.3757 0.5153 -0.0663 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.8823 1.7812 0.5125 N 0 0 0 0 0 0 0 0 0 0 0 0\n 1.6517 1.9315 0.6736 C ... |
CHEMBL272557::en3_A6:S;A8:S;A11:S;A13:S | CHEMBL272557 | 3 | 1 | 25,656 | [
"\n RDKit 3D\n\n 29 30 0 0 0 0 0 0 0 0999 V2000\n 3.9831 1.7923 0.1210 N 0 0 0 0 0 0 0 0 0 0 0 0\n 3.0374 0.7531 0.3115 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.9051 0.0872 -0.6479 N 0 0 0 0 0 0 0 0 0 0 0 0\n 1.9889 -0.8375 -0.6992 C ... |
CHEMBL272557::en4_A6:R;A8:R;A11:R;A13:S | CHEMBL272557 | 4 | 1 | 25,657 | [
"\n RDKit 3D\n\n 29 30 0 0 0 0 0 0 0 0999 V2000\n 4.6844 0.1052 0.2349 N 0 0 0 0 0 0 0 0 0 0 0 0\n 3.4649 -0.2849 0.1336 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.0578 -1.3039 0.0880 N 0 0 0 0 0 0 0 0 0 0 0 0\n 1.8611 -1.6686 -0.1137 C ... |
CHEMBL264241::en1_A21:R;A23:R;A25:R;A30:S;A31:R;A33:R;A39:R;A40:S;A46:S;A47:R;A49:S;A61:R;A63:S;A69:S;A70:R | CHEMBL264241 | 1 | 5 | 25,658 | [
"\n RDKit 3D\n\n155161 0 0 0 0 0 0 0 0999 V2000\n 20.0527 2.0764 -2.4922 C 0 0 0 0 0 0 0 0 0 0 0 0\n 19.0101 1.7652 -1.3715 C 0 0 0 0 0 0 0 0 0 0 0 0\n 19.1740 0.7169 -0.5304 C 0 0 0 0 0 0 0 0 0 0 0 0\n 18.2190 0.5781 0.5808 C ... |
CHEMBL264241::en3_A21:R;A23:R;A25:S;A30:S;A31:S;A33:S;A39:S;A40:R;A46:S;A47:S;A49:R;A61:S;A63:S;A69:R;A70:R | CHEMBL264241 | 3 | 6 | 25,663 | [
"\n RDKit 3D\n\n155161 0 0 0 0 0 0 0 0999 V2000\n 17.0491 -2.4648 2.4708 C 0 0 0 0 0 0 0 0 0 0 0 0\n 16.7333 -3.3654 1.2845 C 0 0 0 0 0 0 0 0 0 0 0 0\n 16.3382 -2.1793 0.1750 C 0 0 0 0 0 0 0 0 0 0 0 0\n 17.5839 -1.3876 -0.3735 C ... |
CHEMBL263886::en0_A2:S;A6:S;A10:S;A12:S;A14:S;A16:R;A19:R;A23:S;A25:R;A28:S;A35:R;A37:S;A57:S | CHEMBL263886 | 0 | 4 | 25,669 | [
"\n RDKit 3D\n\n124128 0 0 0 0 0 0 0 0999 V2000\n -0.6938 -6.0835 -2.7238 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.5828 -5.3283 -2.6461 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.5437 -4.0940 -1.4913 C 0 0 2 0 0 0 0 0 0 0 0 0\n 0.5880 -2.7651 -1.9377 O ... |
CHEMBL271896::en4_A4:R;A9:S;A10:S;A15:R | CHEMBL271896 | 4 | 5 | 25,673 | [
"\n RDKit 3D\n\n 69 70 0 0 0 0 0 0 0 0999 V2000\n -5.2943 0.6170 2.9205 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.9527 -0.5937 2.1666 C 0 0 0 0 0 0 0 0 0 0 0 0\n -6.5952 0.2274 0.9257 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.6701 0.8907 -0.1540 C ... |
CHEMBL271227::en3_A4:S;A7:R;A12:R;A13:S;A16:S;A27:S | CHEMBL271227 | 3 | 1 | 25,678 | [
"\n RDKit 3D\n\n 62 66 0 0 0 0 0 0 0 0999 V2000\n 7.9298 1.6125 0.0794 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.5327 1.6760 0.1586 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.0573 2.9777 0.0258 O 0 0 0 0 0 0 0 0 0 0 0 0\n 5.9606 0.7215 0.3093 O ... |
CHEMBL271227::en1_A4:S;A7:S;A12:R;A13:S;A16:S;A27:S | CHEMBL271227 | 1 | 1 | 25,679 | [
"\n RDKit 3D\n\n 62 66 0 0 0 0 0 0 0 0999 V2000\n 7.7527 1.4428 0.3790 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.6824 0.3639 0.8782 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.8050 -0.4109 1.5486 O 0 0 0 0 0 0 0 0 0 0 0 0\n 5.6495 1.0130 0.3749 O ... |
CHEMBL271227::en4_A4:R;A7:S;A12:S;A13:S;A16:S;A27:S | CHEMBL271227 | 4 | 1 | 25,680 | [
"\n RDKit 3D\n\n 62 66 0 0 0 0 0 0 0 0999 V2000\n 7.0396 2.1347 -1.5097 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.6516 1.8696 -1.1020 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.8781 2.9327 -1.3986 O 0 0 0 0 0 0 0 0 0 0 0 0\n 5.4743 0.9182 -0.4646 O ... |
CHEMBL269277::en1_A3:S;A6:S;A12:R;A14:R;A17:R;A18:S;A22:S;A27:R;A30:S;A32:S | CHEMBL269277 | 1 | 1 | 25,681 | [
"\n RDKit 3D\n\n 81 85 0 0 0 0 0 0 0 0999 V2000\n -4.5329 0.7470 3.0001 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.5172 -0.3912 2.1762 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.9375 -1.5686 2.4970 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.1181 0.0446 0.7094 C ... |
CHEMBL271896::en0_A4:R;A9:S;A10:R;A15:R | CHEMBL271896 | 0 | 5 | 25,682 | [
"\n RDKit 3D\n\n 69 70 0 0 0 0 0 0 0 0999 V2000\n -7.6089 1.3682 -1.2531 C 0 0 0 0 0 0 0 0 0 0 0 0\n -6.2701 0.3321 -0.9154 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.9714 0.3621 0.5724 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.7761 -0.6756 0.8919 C ... |
CHEMBL272557::en0_A6:R;A8:R;A11:S;A13:S | CHEMBL272557 | 0 | 1 | 25,687 | [
"\n RDKit 3D\n\n 29 30 0 0 0 0 0 0 0 0999 V2000\n 4.6946 -0.6843 -0.0279 N 0 0 0 0 0 0 0 0 0 0 0 0\n 3.5131 -0.4613 0.0967 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.2669 0.8986 -0.4880 N 0 0 0 0 0 0 0 0 0 0 0 0\n 2.1248 1.3901 -0.5462 C ... |
CHEMBL269732::en2_A3:S;A8:R;A11:R;A14:S;A16:R;A27:R;A31:S;A35:R;A38:S;A40:R;A44:R;A46:R;A51:S;A54:R | CHEMBL269732 | 2 | 1 | 25,688 | [
"\n RDKit 3D\n\n126129 0 0 0 0 0 0 0 0999 V2000\n 0.7024 7.7924 -3.0057 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.2335 6.4378 -2.4489 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.5820 5.3447 -2.6859 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.1335 4.7188 -1.3651 C ... |
CHEMBL273862::en0_A2:R | CHEMBL273862 | 0 | 1 | 25,689 | [
"\n RDKit 3D\n\n 43 47 0 0 0 0 0 0 0 0999 V2000\n -5.5693 -0.9096 -1.2739 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.1485 -0.3823 -1.0358 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.6567 0.0104 0.4026 C 0 0 2 0 0 0 0 0 0 0 0 0\n -3.6273 -1.2603 1.0886 O ... |
CHEMBL271227::en2_A4:R;A7:R;A12:R;A13:S;A16:S;A27:S | CHEMBL271227 | 2 | 1 | 25,690 | [
"\n RDKit 3D\n\n 62 66 0 0 0 0 0 0 0 0999 V2000\n -8.2910 0.3524 -0.3777 C 0 0 0 0 0 0 0 0 0 0 0 0\n -7.0252 0.5213 0.5927 C 0 0 0 0 0 0 0 0 0 0 0 0\n -7.0641 1.3547 1.6184 O 0 0 0 0 0 0 0 0 0 0 0 0\n -5.7790 0.2426 0.0485 O ... |
CHEMBL274323::en0_A1:R | CHEMBL274323 | 0 | 2 | 25,691 | [
"\n RDKit 3D\n\n 16 15 0 0 0 0 0 0 0 0999 V2000\n -1.5905 -1.6132 -0.2529 N 0 0 0 0 0 0 0 0 0 0 0 0\n -0.5479 -0.7784 -0.4524 C 0 0 2 0 0 0 0 0 0 0 0 0\n 0.7218 -0.4986 0.4627 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.6629 0.6556 0.0562 C ... |
CHEMBL274070::en0_A2:R | CHEMBL274070 | 0 | 1 | 25,693 | [
"\n RDKit 3D\n\n 44 48 0 0 0 0 0 0 0 0999 V2000\n -5.0652 -2.6734 0.8902 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.6622 -2.1622 0.6775 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.7420 -0.4204 0.7497 C 0 0 2 0 0 0 0 0 0 0 0 0\n -4.3596 -0.0076 1.8971 O ... |
CHEMBL274323::en1_A1:S | CHEMBL274323 | 1 | 1 | 25,694 | [
"\n RDKit 3D\n\n 16 15 0 0 0 0 0 0 0 0999 V2000\n -1.4561 -1.7024 0.6020 N 0 0 0 0 0 0 0 0 0 0 0 0\n -0.6308 -0.6631 0.5779 C 0 0 1 0 0 0 0 0 0 0 0 0\n 0.8105 -0.7604 0.0338 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.7738 0.4299 0.0116 C ... |
CHEMBL269277::en2_A3:R;A6:R;A12:R;A14:R;A17:R;A18:S;A22:S;A27:R;A30:S;A32:S | CHEMBL269277 | 2 | 1 | 25,695 | [
"\n RDKit 3D\n\n 81 85 0 0 0 0 0 0 0 0999 V2000\n 5.9286 0.6485 -1.1966 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.7440 0.7642 -1.2936 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.1037 0.5248 -2.5631 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.0409 1.8334 -0.3952 C ... |
CHEMBL273862::en1_A2:S | CHEMBL273862 | 1 | 1 | 25,696 | [
"\n RDKit 3D\n\n 43 47 0 0 0 0 0 0 0 0999 V2000\n -5.4346 1.8465 -0.8714 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.0663 0.8279 -0.8395 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.3737 0.8329 0.5125 C 0 0 1 0 0 0 0 0 0 0 0 0\n -2.9263 2.0308 1.0539 O ... |
CHEMBL273019::en3_A10:R;A12:S;A15:R;A17:S;A19:S | CHEMBL273019 | 3 | 1 | 25,697 | [
"\n RDKit 3D\n\n 39 41 0 0 0 0 0 0 0 0999 V2000\n 5.0077 -1.3368 -0.2194 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.6885 -1.6802 -0.1034 O 0 0 0 0 0 0 0 0 0 0 0 0\n 2.9338 -0.4439 0.3668 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.3538 0.4750 1.3290 C ... |
CHEMBL273019::en0_A10:S;A12:R;A15:R;A17:S;A19:S | CHEMBL273019 | 0 | 1 | 25,698 | [
"\n RDKit 3D\n\n 39 41 0 0 0 0 0 0 0 0999 V2000\n 5.1316 1.5296 -0.7641 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.8049 1.3690 -0.5632 O 0 0 0 0 0 0 0 0 0 0 0 0\n 3.0841 0.5034 -0.2090 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.5816 -0.7675 0.3031 C ... |
CHEMBL274070::en1_A2:S | CHEMBL274070 | 1 | 1 | 25,699 | [
"\n RDKit 3D\n\n 44 48 0 0 0 0 0 0 0 0999 V2000\n -5.2759 -1.1171 2.0174 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.8120 -0.8643 1.6364 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.7943 0.3499 0.5113 C 0 0 1 0 0 0 0 0 0 0 0 0\n -4.2970 -0.2365 -0.6679 O ... |
CHEMBL273019::en2_A10:S;A12:S;A15:R;A17:S;A19:S | CHEMBL273019 | 2 | 1 | 25,700 | [
"\n RDKit 3D\n\n 39 41 0 0 0 0 0 0 0 0999 V2000\n 4.7598 1.7440 0.0309 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.5399 1.5109 -0.4050 O 0 0 0 0 0 0 0 0 0 0 0 0\n 2.8633 0.5504 -0.3904 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.4679 -0.7826 -0.4840 C ... |
CHEMBL264241::en4_A21:R;A23:S;A25:S;A30:S;A31:R;A33:R;A39:S;A40:R;A46:S;A47:S;A49:R;A61:S;A63:R;A69:R;A70:R | CHEMBL264241 | 4 | 6 | 25,701 | [
"\n RDKit 3D\n\n155161 0 0 0 0 0 0 0 0999 V2000\n 15.9130 -2.9906 -0.5918 C 0 0 0 0 0 0 0 0 0 0 0 0\n 17.1321 -2.4850 0.2533 C 0 0 0 0 0 0 0 0 0 0 0 0\n 17.8341 -1.1613 -0.5756 C 0 0 0 0 0 0 0 0 0 0 0 0\n 17.4108 0.2157 -0.2892 C ... |
CHEMBL271896::en2_A4:R;A9:R;A10:R;A15:R | CHEMBL271896 | 2 | 6 | 25,707 | [
"\n RDKit 3D\n\n 69 70 0 0 0 0 0 0 0 0999 V2000\n 4.0971 3.8255 1.7539 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.9017 2.1376 2.0045 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.2389 1.6062 0.7041 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.2826 0.0388 0.8015 C ... |
CHEMBL273019::en4_A10:S;A12:R;A15:S;A17:S;A19:S | CHEMBL273019 | 4 | 1 | 25,713 | [
"\n RDKit 3D\n\n 39 41 0 0 0 0 0 0 0 0999 V2000\n 4.4127 0.3853 2.0178 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.4025 -0.6781 1.0122 O 0 0 0 0 0 0 0 0 0 0 0 0\n 3.2909 -0.5708 0.2992 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.5260 -1.3680 -0.8875 C ... |
CHEMBL269277::en4_A3:R;A6:S;A12:S;A14:R;A17:R;A18:S;A22:S;A27:R;A30:S;A32:S | CHEMBL269277 | 4 | 1 | 25,714 | [
"\n RDKit 3D\n\n 81 85 0 0 0 0 0 0 0 0999 V2000\n 2.8968 -3.7963 -0.0134 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.4220 -2.8724 -0.4612 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.4968 -2.4893 -1.9580 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.1254 -1.5465 0.3033 C ... |
CHEMBL274826::en0_A1:R;A10:R;A11:S;A14:S;A20:R | CHEMBL274826 | 0 | 1 | 25,715 | [
"\n RDKit 3D\n\n 47 50 0 0 0 0 0 0 0 0999 V2000\n 1.7303 0.1144 -2.0414 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.6704 -0.0289 -0.4056 C 0 0 2 0 0 0 0 0 0 0 0 0\n 2.7878 1.1627 0.1461 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.2932 0.6096 -0.0087 C ... |
CHEMBL267345::en1_A1:S;A2:S;A4:S;A20:R;A22:S;A24:R;A26:S;A28:R;A30:R;A33:S;A35:R;A38:S;A41:S;A43:R;A47:S;A50:R;A56:R;A59:S;A61:S | CHEMBL267345 | 1 | 1 | 25,716 | [
"\n RDKit 3D\n\n138140 0 0 0 0 0 0 0 0999 V2000\n 9.3844 1.6114 1.2141 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.5763 1.3116 0.0872 C 0 0 1 0 0 0 0 0 0 0 0 0\n 9.2149 2.2423 -1.1491 C 0 0 1 0 0 0 0 0 0 0 0 0\n 8.6583 1.8176 -2.3408 O ... |
CHEMBL275459::en4_A4:R;A15:S | CHEMBL275459 | 4 | 2 | 25,717 | [
"\n RDKit 3D\n\n 33 34 0 0 0 0 0 0 0 0999 V2000\n 0.6753 2.7674 0.8578 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.2149 2.4429 -0.3495 N 0 0 0 0 0 0 0 0 0 0 0 0\n -0.2329 1.6128 -0.8577 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.7718 1.7812 -2.5062 S ... |
CHEMBL275040::en3_A3:S;A6:R;A10:R | CHEMBL275040 | 3 | 1 | 25,719 | [
"\n RDKit 3D\n\n 30 30 0 0 0 0 0 0 0 0999 V2000\n 2.8973 -0.2482 -0.6710 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.9924 0.1328 0.0917 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.2794 1.0665 1.3802 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.6867 0.3544 -0.4216 C ... |
CHEMBL275040::en4_A3:R;A6:S;A10:S | CHEMBL275040 | 4 | 1 | 25,720 | [
"\n RDKit 3D\n\n 30 30 0 0 0 0 0 0 0 0999 V2000\n 1.9573 -1.1780 1.1064 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.1079 -0.4778 0.2400 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.4477 0.1474 -0.3732 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.0351 0.4062 -0.3701 C ... |
CHEMBL273019::en1_A10:R;A12:R;A15:R;A17:S;A19:S | CHEMBL273019 | 1 | 1 | 25,721 | [
"\n RDKit 3D\n\n 39 41 0 0 0 0 0 0 0 0999 V2000\n 4.0863 2.0685 -0.5546 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.2287 0.4593 -0.5128 O 0 0 0 0 0 0 0 0 0 0 0 0\n 3.1542 -0.0837 -0.2305 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.5215 -1.4980 -0.1485 C ... |
CHEMBL275040::en2_A3:R;A6:R;A10:R | CHEMBL275040 | 2 | 1 | 25,722 | [
"\n RDKit 3D\n\n 30 30 0 0 0 0 0 0 0 0999 V2000\n 2.4765 1.2569 0.0695 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.7587 0.0500 -0.1206 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.0222 -0.5950 -1.3301 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.6934 -0.0768 0.7602 C ... |
CHEMBL273453::en0_A1:R;A10:S;A11:S;A12:R;A15:R;A18:R;A25:R | CHEMBL273453 | 0 | 1 | 25,723 | [
"\n RDKit 3D\n\n 54 57 0 0 0 0 0 0 0 0999 V2000\n 2.3218 1.8663 -0.7632 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.2842 0.3660 0.1511 C 0 0 2 0 0 0 0 0 0 0 0 0\n 3.0518 0.7201 1.4941 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.6332 0.8855 1.3349 C ... |
CHEMBL275707::en0_A1:R;A21:S | CHEMBL275707 | 0 | 3 | 25,724 | [
"\n RDKit 3D\n\n 51 54 0 0 0 0 0 0 0 0999 V2000\n 4.9577 0.0260 -1.3669 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.8491 -1.0855 -0.9834 C 0 0 2 0 0 0 0 0 0 0 0 0\n 2.5653 -0.0997 -1.1698 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.5442 0.8840 -0.1606 N ... |
CHEMBL275459::en0_A4:R;A15:S | CHEMBL275459 | 0 | 2 | 25,727 | [
"\n RDKit 3D\n\n 33 34 0 0 0 0 0 0 0 0999 V2000\n 2.0845 -2.9306 -1.1206 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.2341 -2.2377 -0.4123 N 0 0 0 0 0 0 0 0 0 0 0 0\n 1.0138 -0.8558 -0.7878 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.8431 0.0137 -2.1658 S ... |
CHEMBL275040::en0_A3:R;A6:S;A10:R | CHEMBL275040 | 0 | 1 | 25,729 | [
"\n RDKit 3D\n\n 30 30 0 0 0 0 0 0 0 0999 V2000\n 1.3733 0.3932 -1.8513 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.8245 0.1119 -0.4760 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.0287 1.0884 0.0600 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.2227 -0.5706 0.5262 C ... |
CHEMBL269732::en4_A3:R;A8:S;A11:S;A14:S;A16:S;A27:R;A31:R;A35:S;A38:R;A40:R;A44:S;A46:R;A51:S;A54:S | CHEMBL269732 | 4 | 1 | 25,730 | [
"\n RDKit 3D\n\n126129 0 0 0 0 0 0 0 0999 V2000\n 0.1816 4.3840 3.0821 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.6535 4.9404 2.1715 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.2509 5.7248 1.1436 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.3853 4.8277 -0.1313 C ... |
CHEMBL274047::en0_A2:R;A3:S;A6:R;A8:S | CHEMBL274047 | 0 | 4 | 25,731 | [
"\n RDKit 3D\n\n 57 61 0 0 0 0 0 0 0 0999 V2000\n -3.7354 -0.8907 2.3379 O 0 0 0 0 0 0 0 0 0 0 0 0\n -4.0928 -0.5313 1.4729 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.3901 0.4047 1.3385 C 0 0 2 0 0 0 0 0 0 0 0 0\n -6.4967 -0.6051 1.4211 C ... |
CHEMBL275459::en2_A4:R;A15:R | CHEMBL275459 | 2 | 2 | 25,735 | [
"\n RDKit 3D\n\n 33 34 0 0 0 0 0 0 0 0999 V2000\n -1.4418 3.6259 -0.3426 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.8670 2.0994 -0.4168 N 0 0 0 0 0 0 0 0 0 0 0 0\n -0.8886 1.3796 0.4046 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.5135 1.3917 2.0560 S ... |
CHEMBL275040::en1_A3:S;A6:S;A10:R | CHEMBL275040 | 1 | 1 | 25,737 | [
"\n RDKit 3D\n\n 30 30 0 0 0 0 0 0 0 0999 V2000\n -2.5850 1.6986 0.2620 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.0120 0.3242 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.6473 -0.2829 -1.0667 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.6717 -0.0628 0.6530 C ... |
CHEMBL275459::en3_A4:S;A15:R | CHEMBL275459 | 3 | 2 | 25,738 | [
"\n RDKit 3D\n\n 33 34 0 0 0 0 0 0 0 0999 V2000\n -0.4034 3.5734 0.8237 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.0791 2.1096 0.3087 N 0 0 0 0 0 0 0 0 0 0 0 0\n -0.5375 1.2322 0.6805 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.5530 0.9238 2.0618 S ... |
CHEMBL274047::en1_A2:S;A3:S;A6:R;A8:S | CHEMBL274047 | 1 | 9 | 25,740 | [
"\n RDKit 3D\n\n 57 61 0 0 0 0 0 0 0 0999 V2000\n -2.3326 -0.3354 -1.7113 O 0 0 0 0 0 0 0 0 0 0 0 0\n -2.9836 -0.4803 -0.6648 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.2023 0.5350 -0.3820 C 0 0 1 0 0 0 0 0 0 0 0 0\n -5.2627 1.1789 -1.1341 C ... |
CHEMBL274826::en1_A1:S;A10:R;A11:S;A14:S;A20:R | CHEMBL274826 | 1 | 1 | 25,749 | [
"\n RDKit 3D\n\n 47 50 0 0 0 0 0 0 0 0999 V2000\n -2.6866 1.1275 -1.5692 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.9639 0.1959 -0.2724 C 0 0 1 0 0 0 0 0 0 0 0 0\n -2.2680 1.1050 1.0168 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.6713 0.9146 1.3462 C ... |
CHEMBL275742::en0_A5:S | CHEMBL275742 | 0 | 2 | 25,750 | [
"\n RDKit 3D\n\n 40 41 0 0 0 0 0 0 0 0999 V2000\n -5.4631 -1.2942 0.7242 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.7024 -0.3312 0.0986 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.1999 1.2215 0.6315 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.1460 -0.3074 0.2311 N ... |
CHEMBL275707::en1_A1:S;A21:S | CHEMBL275707 | 1 | 5 | 25,752 | [
"\n RDKit 3D\n\n 51 54 0 0 0 0 0 0 0 0999 V2000\n 5.2903 -1.2370 1.2554 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.2435 -0.9911 0.4346 C 0 0 1 0 0 0 0 0 0 0 0 0\n 2.8972 -1.2046 0.9909 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.8926 -0.4175 0.4995 N ... |
CHEMBL273453::en1_A1:S;A10:S;A11:S;A12:R;A15:R;A18:R;A25:R | CHEMBL273453 | 1 | 1 | 25,757 | [
"\n RDKit 3D\n\n 54 57 0 0 0 0 0 0 0 0999 V2000\n 2.4782 1.3852 1.7533 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.2098 0.3210 0.6368 C 0 0 1 0 0 0 0 0 0 0 0 0\n 2.8402 1.1260 -0.6435 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.4490 1.0192 -0.6437 C ... |
CHEMBL274826::en3_A1:S;A10:S;A11:S;A14:S;A20:R | CHEMBL274826 | 3 | 1 | 25,758 | [
"\n RDKit 3D\n\n 47 50 0 0 0 0 0 0 0 0999 V2000\n 2.5619 -1.6705 0.1940 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.7077 -0.6625 0.1093 C 0 0 1 0 0 0 0 0 0 0 0 0\n 1.6224 0.3134 1.4700 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.0718 0.7239 1.9947 C ... |
CHEMBL273453::en2_A1:R;A10:R;A11:S;A12:R;A15:R;A18:R;A25:R | CHEMBL273453 | 2 | 1 | 25,759 | [
"\n RDKit 3D\n\n 54 57 0 0 0 0 0 0 0 0999 V2000\n -2.8301 -1.2565 -1.3102 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.5053 -0.4437 -0.0633 C 0 0 2 0 0 0 0 0 0 0 0 0\n -3.4127 -0.4948 1.1101 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.7954 -0.2815 0.7806 C ... |
CHEMBL275803::en1_A14:S | CHEMBL275803 | 1 | 5 | 25,760 | [
"\n RDKit 3D\n\n 45 46 0 0 0 0 0 0 0 0999 V2000\n -3.0142 -1.5716 0.2492 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.0993 -0.8746 0.1524 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.2638 -0.9236 0.7509 N 0 0 0 0 0 0 0 0 0 0 0 0\n -6.0029 -0.0301 0.3603 C ... |
CHEMBL274047::en2_A2:R;A3:R;A6:S;A8:S | CHEMBL274047 | 2 | 6 | 25,765 | [
"\n RDKit 3D\n\n 57 61 0 0 0 0 0 0 0 0999 V2000\n -3.6687 0.1117 2.7288 O 0 0 0 0 0 0 0 0 0 0 0 0\n -3.6664 0.3568 1.7170 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.8903 0.8247 0.9025 C 0 0 2 0 0 0 0 0 0 0 0 0\n -5.5526 -0.4838 0.4479 C ... |
CHEMBL275459::en1_A4:S;A15:S | CHEMBL275459 | 1 | 2 | 25,771 | [
"\n RDKit 3D\n\n 33 34 0 0 0 0 0 0 0 0999 V2000\n 2.7102 -0.9780 2.3411 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.5713 -0.9089 1.7745 N 0 0 0 0 0 0 0 0 0 0 0 0\n 1.4884 -0.5151 0.5346 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.9364 -0.6345 -0.6456 S ... |
CHEMBL273453::en3_A1:S;A10:R;A11:S;A12:R;A15:R;A18:R;A25:R | CHEMBL273453 | 3 | 1 | 25,773 | [
"\n RDKit 3D\n\n 54 57 0 0 0 0 0 0 0 0999 V2000\n -3.2781 -1.3109 0.8875 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.6197 -0.5516 -0.0766 C 0 0 1 0 0 0 0 0 0 0 0 0\n -3.0705 -0.8273 -1.4694 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.4958 -0.8240 -1.6361 C ... |
CHEMBL274826::en4_A1:R;A10:R;A11:R;A14:S;A20:R | CHEMBL274826 | 4 | 1 | 25,774 | [
"\n RDKit 3D\n\n 47 50 0 0 0 0 0 0 0 0999 V2000\n -2.3733 0.7824 1.6272 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.8977 0.0120 0.3496 C 0 0 2 0 0 0 0 0 0 0 0 0\n -2.9336 0.7182 -0.7035 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.2522 0.1897 -0.4203 C ... |
CHEMBL273453::en4_A1:R;A10:S;A11:R;A12:R;A15:R;A18:R;A25:R | CHEMBL273453 | 4 | 1 | 25,775 | [
"\n RDKit 3D\n\n 54 57 0 0 0 0 0 0 0 0999 V2000\n -3.1800 -0.8228 1.7654 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.5395 -0.0934 0.7697 C 0 0 2 0 0 0 0 0 0 0 0 0\n -3.2142 1.4936 0.8895 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.5930 1.4266 0.4771 C ... |
CHEMBL27507::en1_A6:S | CHEMBL27507 | 1 | 5 | 25,776 | [
"\n RDKit 3D\n\n 60 64 0 0 0 0 0 0 0 0999 V2000\n -5.1285 -2.8395 1.6647 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.4553 -1.7994 2.2308 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.8606 -0.4269 1.7158 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.7948 -0.5371 0.7344 C ... |
CHEMBL269732::en1_A3:R;A8:R;A11:R;A14:S;A16:R;A27:R;A31:S;A35:S;A38:S;A40:R;A44:R;A46:S;A51:S;A54:S | CHEMBL269732 | 1 | 1 | 25,781 | [
"\n RDKit 3D\n\n126129 0 0 0 0 0 0 0 0999 V2000\n 0.6050 6.3290 2.9322 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.0870 5.2181 2.4890 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.2712 5.3108 1.0017 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.8204 3.9501 0.5500 C ... |
CHEMBL272621::en0_A1:R;A7:S;A10:R;A11:S;A13:S;A15:R;A17:R;A21:R;A23:R;A26:R | CHEMBL272621 | 0 | 2 | 25,782 | [
"\n RDKit 3D\n\n 68 71 0 0 0 0 0 0 0 0999 V2000\n 2.7384 0.6528 -1.5238 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.1072 0.4920 0.0820 C 0 0 2 0 0 0 0 0 0 0 0 0\n 4.6478 0.8320 0.3331 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.3424 2.0474 -0.2992 C ... |
CHEMBL275742::en1_A5:R | CHEMBL275742 | 1 | 3 | 25,784 | [
"\n RDKit 3D\n\n 40 41 0 0 0 0 0 0 0 0999 V2000\n -5.4171 -0.7473 -0.8458 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.7288 -0.1362 0.4135 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.5482 1.3327 0.6773 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.2467 0.4621 0.2004 N ... |
CHEMBL272427::en4_A1:R;A13:S;A16:S;A17:R;A18:R;A21:S;A23:R;A27:S;A29:R;A32:R | CHEMBL272427 | 4 | 4 | 25,787 | [
"\n RDKit 3D\n\n 79 82 0 0 0 0 0 0 0 0999 V2000\n 1.2733 1.4188 0.8344 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.7179 -0.2589 1.0627 C 0 0 2 0 0 0 0 0 0 0 0 0\n 3.2705 -0.2692 0.9687 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.0496 0.0120 -0.3658 C ... |
CHEMBL267345::en3_A1:R;A2:R;A4:S;A20:S;A22:R;A24:S;A26:R;A28:S;A30:R;A33:S;A35:S;A38:R;A41:S;A43:S;A47:R;A50:R;A56:S;A59:S;A61:S | CHEMBL267345 | 3 | 1 | 25,791 | [
"\n RDKit 3D\n\n138140 0 0 0 0 0 0 0 0999 V2000\n 8.2715 3.2618 2.2479 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.5629 2.2876 1.8157 C 0 0 2 0 0 0 0 0 0 0 0 0\n 10.0410 2.9854 0.4083 C 0 0 2 0 0 0 0 0 0 0 0 0\n 10.9225 4.1069 0.5692 O ... |
CHEMBL262777::en0_A2:R;A10:S;A14:R;A22:R;A26:R;A30:R;A34:S;A53:R;A70:R;A72:R;A75:S;A77:S;A79:S;A81:R;A83:R;A86:R;A88:S;A99:S | CHEMBL262777 | 0 | 3 | 25,792 | [
"\n RDKit 3D\n\n176185 0 0 0 0 0 0 0 0999 V2000\n 5.5716 -5.2872 -1.4411 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.3533 -4.2313 -1.1036 N 0 0 0 0 0 0 0 0 0 0 0 0\n 7.3304 -4.0059 0.0082 C 0 0 2 0 0 0 0 0 0 0 0 0\n 8.4797 -5.1350 -0.1013 C ... |
CHEMBL275758::en0_A19:S;A26:S | CHEMBL275758 | 0 | 1 | 25,795 | [
"\n RDKit 3D\n\n 51 54 0 0 0 0 0 0 0 0999 V2000\n -3.2144 2.1679 3.0762 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.4792 1.4513 1.8989 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.2765 2.0730 0.6746 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.0762 2.2515 1.8230 O ... |
CHEMBL27507::en0_A6:R | CHEMBL27507 | 0 | 5 | 25,796 | [
"\n RDKit 3D\n\n 60 64 0 0 0 0 0 0 0 0999 V2000\n -5.0492 0.5361 3.5971 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.6149 0.0737 3.5228 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.0341 0.3074 2.2474 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.7443 0.5564 1.1435 C ... |
CHEMBL274826::en2_A1:R;A10:S;A11:S;A14:S;A20:R | CHEMBL274826 | 2 | 1 | 25,801 | [
"\n RDKit 3D\n\n 47 50 0 0 0 0 0 0 0 0999 V2000\n 1.5089 0.9478 1.1227 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.6442 -0.4000 0.2088 C 0 0 2 0 0 0 0 0 0 0 0 0\n 2.7686 -1.1664 0.5831 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.2391 -0.5592 0.5071 C ... |
CHEMBL275707::en2_A1:R;A21:R | CHEMBL275707 | 2 | 5 | 25,802 | [
"\n RDKit 3D\n\n 51 54 0 0 0 0 0 0 0 0999 V2000\n -5.6271 1.1242 -1.4747 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.3248 0.8411 -0.4407 C 0 0 2 0 0 0 0 0 0 0 0 0\n -2.9855 0.9874 -1.2596 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.8350 0.2798 -0.5527 N ... |
CHEMBL275758::en2_A19:S;A26:R | CHEMBL275758 | 2 | 2 | 25,807 | [
"\n RDKit 3D\n\n 51 54 0 0 0 0 0 0 0 0999 V2000\n -2.1110 -3.0718 -1.3329 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.4679 -2.8346 0.1691 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.5641 -3.5163 0.6706 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.2745 -2.8183 1.0860 O ... |
CHEMBL275758::en1_A19:R;A26:S | CHEMBL275758 | 1 | 1 | 25,809 | [
"\n RDKit 3D\n\n 51 54 0 0 0 0 0 0 0 0999 V2000\n -3.2325 1.9227 -2.7401 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.2101 2.2647 -1.5504 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.4156 3.9766 -1.3467 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.7394 2.3181 -1.9895 O ... |
CHEMBL278462::en1_A8:S;A10:S | CHEMBL278462 | 1 | 1 | 25,810 | [
"\n RDKit 3D\n\n 36 37 0 0 0 0 0 0 0 0999 V2000\n -4.8847 -1.3614 0.2720 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.0214 -0.2371 0.3971 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.4310 0.8265 -0.8049 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.2287 0.6848 1.6881 C ... |
CHEMBL275758::en3_A19:R;A26:R | CHEMBL275758 | 3 | 2 | 25,811 | [
"\n RDKit 3D\n\n 51 54 0 0 0 0 0 0 0 0999 V2000\n -3.5356 -3.4466 -1.1022 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.6558 -2.8048 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.0359 -2.9364 1.4317 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.1703 -2.9766 -0.2040 O ... |
CHEMBL278462::en0_A8:R;A10:S | CHEMBL278462 | 0 | 1 | 25,813 | [
"\n RDKit 3D\n\n 36 37 0 0 0 0 0 0 0 0999 V2000\n -3.3477 -0.5671 1.5828 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.9273 0.2744 0.6124 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.9375 0.4198 -0.5139 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.8635 1.8500 1.2351 C ... |
CHEMBL272427::en0_A1:R;A13:S;A16:R;A17:R;A18:R;A21:S;A23:R;A27:S;A29:R;A32:R | CHEMBL272427 | 0 | 6 | 25,814 | [
"\n RDKit 3D\n\n 79 82 0 0 0 0 0 0 0 0999 V2000\n 1.7832 -2.5503 -0.8846 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.0355 -1.2411 -0.9815 C 0 0 2 0 0 0 0 0 0 0 0 0\n 3.5512 -0.6773 -0.8032 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.0588 0.5542 -1.5429 C ... |
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