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 |
|---|---|---|---|---|---|
CHEMBL155886::en1_A15:R;A17:S | CHEMBL155886 | 1 | 8 | 7,266 | [
"\n RDKit 3D\n\n 65 64 0 0 0 0 0 0 0 0999 V2000\n 7.9697 1.5839 -2.3426 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.6705 -0.0393 -1.8639 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.6695 0.1443 -0.7425 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.3340 -1.3220 -0.4031 C ... |
CHEMBL1561::en4_A5:S;A7:S;A9:S;A11:S | CHEMBL1561 | 4 | 1 | 7,274 | [
"\n RDKit 3D\n\n 31 31 0 0 0 0 0 0 0 0999 V2000\n 3.5220 0.3622 0.2833 O 0 0 0 0 0 0 0 0 0 0 0 0\n 2.9724 -1.0928 0.3588 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.5855 -0.7142 0.9205 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.7955 -0.1521 -0.0700 N ... |
CHEMBL1551724::en4_A7:R;A9:R;A12:S;A14:S | CHEMBL1551724 | 4 | 1 | 7,275 | [
"\n RDKit 3D\n\n 32 33 0 0 0 0 0 0 0 0999 V2000\n 5.1765 -0.0607 0.9297 N 0 0 0 0 0 0 0 0 0 0 0 0\n 4.3229 -0.6527 0.1493 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.5746 -1.2259 -0.7671 O 0 0 0 0 0 0 0 0 0 0 0 0\n 3.1212 0.1030 0.3718 C ... |
CHEMBL1536::en4_A4:S;A14:R;A16:R;A17:R;A21:R;A28:R | CHEMBL1536 | 4 | 2 | 7,276 | [
"\n RDKit 3D\n\n 73 75 0 0 0 0 0 0 0 0999 V2000\n -7.0071 0.7188 -2.4697 C 0 0 0 0 0 0 0 0 0 0 0 0\n -6.8763 -0.2454 -1.2768 C 0 0 0 0 0 0 0 0 0 0 0 0\n -8.1301 -0.5058 -0.6435 C 0 0 0 0 0 0 0 0 0 0 0 0\n -7.8008 -1.5582 0.4619 C ... |
CHEMBL1556::en3_A10:S;A12:S;A15:R;A17:S | CHEMBL1556 | 3 | 1 | 7,278 | [
"\n RDKit 3D\n\n 31 33 0 0 0 0 0 0 0 0999 V2000\n 5.0369 -1.7774 -1.0961 O 0 0 0 0 0 0 0 0 0 0 0 0\n 4.2925 -1.2314 -0.5341 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.7372 0.1495 0.1573 N 0 0 0 0 0 0 0 0 0 0 0 0\n 4.0076 1.0305 0.7207 C ... |
CHEMBL157138::en0_A8:R;A21:S | CHEMBL157138 | 0 | 2 | 7,279 | [
"\n RDKit 3D\n\n 51 54 0 0 0 0 0 0 0 0999 V2000\n 4.0235 1.4799 1.7526 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.0240 1.2127 0.3300 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.0401 0.0710 -0.1659 N 0 0 0 0 0 0 0 0 0 0 0 0\n 5.3824 -0.5262 -0.6255 C ... |
CHEMBL157138::en3_A8:S;A21:R | CHEMBL157138 | 3 | 2 | 7,281 | [
"\n RDKit 3D\n\n 51 54 0 0 0 0 0 0 0 0999 V2000\n -4.3348 0.8063 -2.0092 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.0775 -0.7172 -1.1597 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.0737 -0.3383 0.2703 N 0 0 0 0 0 0 0 0 0 0 0 0\n -5.2495 -0.6148 0.9457 C ... |
CHEMBL1550::en1_A10:S;A15:R | CHEMBL1550 | 1 | 10 | 7,283 | [
"\n RDKit 3D\n\n 79 80 0 0 0 0 0 0 0 0999 V2000\n -6.1272 2.5552 -0.9013 C 0 0 0 0 0 0 0 0 0 0 0 0\n -6.5272 0.9737 -0.5229 C 0 0 0 0 0 0 0 0 0 0 0 0\n -6.2171 0.1532 -1.3474 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.3092 0.2785 -2.5969 C ... |
CHEMBL155886::en3_A15:R;A17:R | CHEMBL155886 | 3 | 5 | 7,293 | [
"\n RDKit 3D\n\n 65 64 0 0 0 0 0 0 0 0999 V2000\n 7.8813 1.2821 -2.9559 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.8286 -0.0257 -1.8169 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.4447 0.7432 -0.4596 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.4626 -0.3572 0.6379 C ... |
CHEMBL1550::en0_A10:R;A15:R | CHEMBL1550 | 0 | 10 | 7,298 | [
"\n RDKit 3D\n\n 79 80 0 0 0 0 0 0 0 0999 V2000\n 4.9608 -1.2857 -2.7408 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.8904 -1.2138 -1.4324 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.4697 -1.2163 -0.1836 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.1626 -1.7505 0.0821 C ... |
CHEMBL1561::en0_A5:S;A7:S;A9:R;A11:S | CHEMBL1561 | 0 | 1 | 7,308 | [
"\n RDKit 3D\n\n 31 31 0 0 0 0 0 0 0 0999 V2000\n 3.2518 0.7957 -0.7766 O 0 0 0 0 0 0 0 0 0 0 0 0\n 2.9705 -0.6093 -0.0416 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.6107 -0.9050 -0.4580 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.6437 -0.3778 0.3647 N ... |
CHEMBL1550::en4_A10:R;A15:R | CHEMBL1550 | 4 | 12 | 7,309 | [
"\n RDKit 3D\n\n 79 80 0 0 0 0 0 0 0 0999 V2000\n 5.7739 1.6307 0.2908 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.8362 0.1590 -0.3864 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.7185 -0.2370 -0.7534 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.4435 0.2467 -0.3835 C ... |
CHEMBL157138::en1_A8:S;A21:S | CHEMBL157138 | 1 | 1 | 7,321 | [
"\n RDKit 3D\n\n 51 54 0 0 0 0 0 0 0 0999 V2000\n 4.5510 -0.8608 -0.1203 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.4028 0.4213 0.3006 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.7909 0.8658 1.5709 N 0 0 0 0 0 0 0 0 0 0 0 0\n 4.6980 1.2909 2.6683 C ... |
CHEMBL155886::en0_A15:S;A17:S | CHEMBL155886 | 0 | 7 | 7,322 | [
"\n RDKit 3D\n\n 65 64 0 0 0 0 0 0 0 0999 V2000\n 6.7686 -0.5015 2.3132 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.0242 -1.4530 1.1036 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.0052 -0.5419 0.1237 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.6036 0.7575 -0.4477 C ... |
CHEMBL157138::en2_A8:R;A21:R | CHEMBL157138 | 2 | 2 | 7,329 | [
"\n RDKit 3D\n\n 51 54 0 0 0 0 0 0 0 0999 V2000\n 3.8082 -1.0130 1.9942 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.1828 -1.4320 0.6113 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.1039 -0.0007 -0.1686 N 0 0 0 0 0 0 0 0 0 0 0 0\n 5.4101 0.6952 -0.4412 C ... |
CHEMBL157548::en1_A3:S;A5:S | CHEMBL157548 | 1 | 1 | 7,331 | [
"\n RDKit 3D\n\n 46 50 0 0 0 0 0 0 0 0999 V2000\n 4.9487 -1.5091 -0.8435 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.9085 -1.0939 -0.0816 N 0 0 0 0 0 0 0 0 0 0 0 0\n 2.7828 -0.6382 -0.9604 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.4987 0.7891 -0.6648 C ... |
CHEMBL1571::en0_A1:R;A10:R;A11:S;A14:S;A21:R | CHEMBL1571 | 0 | 1 | 7,332 | [
"\n RDKit 3D\n\n 46 49 0 0 0 0 0 0 0 0999 V2000\n 2.4084 -1.3602 -1.1403 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.0228 -0.2949 -0.2885 C 0 0 2 0 0 0 0 0 0 0 0 0\n 2.6793 1.0929 -0.9839 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.6731 1.8572 -0.4364 C ... |
CHEMBL1571::en1_A1:S;A10:R;A11:S;A14:S;A21:R | CHEMBL1571 | 1 | 1 | 7,333 | [
"\n RDKit 3D\n\n 46 49 0 0 0 0 0 0 0 0999 V2000\n 2.1453 -1.9971 0.0130 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.8851 -0.7013 0.2991 C 0 0 1 0 0 0 0 0 0 0 0 0\n 2.7982 0.0144 1.3788 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.7246 1.0006 1.2424 C ... |
CHEMBL1571::en2_A1:R;A10:S;A11:S;A14:S;A21:R | CHEMBL1571 | 2 | 1 | 7,334 | [
"\n RDKit 3D\n\n 46 49 0 0 0 0 0 0 0 0999 V2000\n -2.0286 1.5907 0.3669 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.1143 0.0536 -0.2964 C 0 0 2 0 0 0 0 0 0 0 0 0\n -2.7010 0.6467 -1.6084 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.8872 0.3671 -1.9217 C ... |
CHEMBL1571::en3_A1:S;A10:S;A11:S;A14:S;A21:R | CHEMBL1571 | 3 | 1 | 7,335 | [
"\n RDKit 3D\n\n 46 49 0 0 0 0 0 0 0 0999 V2000\n -3.1863 -0.6869 1.1646 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.2553 -0.1050 0.2191 C 0 0 1 0 0 0 0 0 0 0 0 0\n -3.1284 0.4418 -0.8996 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.4697 1.6243 -1.2015 C ... |
CHEMBL1571::en4_A1:R;A10:R;A11:R;A14:S;A21:R | CHEMBL1571 | 4 | 1 | 7,336 | [
"\n RDKit 3D\n\n 46 49 0 0 0 0 0 0 0 0999 V2000\n 2.4451 -2.0811 -0.2936 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.1033 -0.7972 -0.2543 C 0 0 2 0 0 0 0 0 0 0 0 0\n 2.8889 0.0196 -1.4150 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.8501 0.9730 -1.3077 C ... |
CHEMBL158::en2_A1:R;A2:R | CHEMBL158 | 2 | 3 | 7,337 | [
"\n RDKit 3D\n\n 45 46 0 0 0 0 0 0 0 0999 V2000\n 4.3335 0.2459 -1.1800 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.1737 -0.6654 -0.6080 C 0 0 2 0 0 0 0 0 0 0 0 0\n 2.3390 0.2538 0.4784 C 0 0 1 0 0 0 0 0 0 0 0 0\n 1.0341 0.3821 0.2195 N ... |
CHEMBL158::en3_A1:S;A2:R | CHEMBL158 | 3 | 2 | 7,340 | [
"\n RDKit 3D\n\n 45 46 0 0 0 0 0 0 0 0999 V2000\n 3.5858 -0.6390 0.0302 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.6182 -0.0257 -1.1397 C 0 0 1 0 0 0 0 0 0 0 0 0\n 2.2302 0.6620 -1.6152 C 0 0 1 0 0 0 0 0 0 0 0 0\n 1.1794 0.1638 -0.8847 N ... |
CHEMBL158::en1_A1:S;A2:S | CHEMBL158 | 1 | 3 | 7,342 | [
"\n RDKit 3D\n\n 45 46 0 0 0 0 0 0 0 0999 V2000\n 4.3312 -1.5419 0.1769 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.5927 -0.5316 -0.0971 C 0 0 1 0 0 0 0 0 0 0 0 0\n 2.5110 0.1425 0.8899 C 0 0 2 0 0 0 0 0 0 0 0 0\n 1.2663 0.2441 0.3904 N ... |
CHEMBL1580::en0_A2:S;A4:S;A14:S;A17:S | CHEMBL1580 | 0 | 1 | 7,345 | [
"\n RDKit 3D\n\n 35 37 0 0 0 0 0 0 0 0999 V2000\n 2.8567 1.6146 0.8211 O 0 0 0 0 0 0 0 0 0 0 0 0\n 3.6149 1.1184 -0.2857 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.3970 -0.1483 -0.6670 C 0 0 2 0 0 0 0 0 0 0 0 0\n 2.1725 -0.4410 -1.1317 O ... |
CHEMBL158::en0_A1:R;A2:S | CHEMBL158 | 0 | 3 | 7,346 | [
"\n RDKit 3D\n\n 45 46 0 0 0 0 0 0 0 0999 V2000\n 1.9042 -0.3550 1.6827 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.0336 -0.3849 0.7058 C 0 0 2 0 0 0 0 0 0 0 0 0\n 2.6291 0.5383 -0.6290 C 0 0 2 0 0 0 0 0 0 0 0 0\n 1.3178 0.7802 -0.7454 N ... |
CHEMBL1580::en1_A2:R;A4:S;A14:S;A17:S | CHEMBL1580 | 1 | 1 | 7,349 | [
"\n RDKit 3D\n\n 35 37 0 0 0 0 0 0 0 0999 V2000\n -4.6344 1.6466 -1.8187 O 0 0 0 0 0 0 0 0 0 0 0 0\n -4.4307 0.5575 -0.6444 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.0060 0.0839 -0.5816 C 0 0 1 0 0 0 0 0 0 0 0 0\n -1.9267 0.9890 -0.3022 O ... |
CHEMBL157548::en0_A3:R;A5:R | CHEMBL157548 | 0 | 1 | 7,350 | [
"\n RDKit 3D\n\n 46 50 0 0 0 0 0 0 0 0999 V2000\n 4.5312 0.5721 1.1600 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.1635 0.7789 -0.0415 N 0 0 0 0 0 0 0 0 0 0 0 0\n 2.8553 1.5923 -0.0977 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.3397 0.9175 -1.3655 C ... |
CHEMBL1580::en3_A2:R;A4:R;A14:S;A17:S | CHEMBL1580 | 3 | 1 | 7,351 | [
"\n RDKit 3D\n\n 35 37 0 0 0 0 0 0 0 0999 V2000\n -4.1854 2.1996 -0.0469 O 0 0 0 0 0 0 0 0 0 0 0 0\n -3.6381 1.0522 0.9763 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.6673 -0.1576 0.3739 C 0 0 1 0 0 0 0 0 0 0 0 0\n -2.8817 -0.2465 -0.8824 O ... |
CHEMBL1580::en4_A2:S;A4:S;A14:R;A17:S | CHEMBL1580 | 4 | 1 | 7,352 | [
"\n RDKit 3D\n\n 35 37 0 0 0 0 0 0 0 0999 V2000\n -4.1700 -0.4668 2.5122 O 0 0 0 0 0 0 0 0 0 0 0 0\n -3.9290 0.2884 1.6025 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.9872 0.0471 0.4782 C 0 0 2 0 0 0 0 0 0 0 0 0\n -1.5564 0.2370 0.8807 O ... |
CHEMBL1568698::en2_A3:R;A6:S;A7:R;A10:R;A12:R;A17:S;A19:R;A22:S | CHEMBL1568698 | 2 | 1 | 7,353 | [
"\n RDKit 3D\n\n 60 63 0 0 0 0 0 0 0 0999 V2000\n 5.4676 -1.2166 1.2009 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.1980 -0.7594 1.2145 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.4162 -0.6322 2.0973 O 0 0 0 0 0 0 0 0 0 0 0 0\n 4.0923 0.2184 -0.0663 C ... |
CHEMBL158::en4_A1:R;A2:S | CHEMBL158 | 4 | 3 | 7,354 | [
"\n RDKit 3D\n\n 45 46 0 0 0 0 0 0 0 0999 V2000\n 1.6752 -1.8120 1.4397 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.9445 -1.1627 1.1285 C 0 0 2 0 0 0 0 0 0 0 0 0\n 2.6775 0.3368 0.2724 C 0 0 2 0 0 0 0 0 0 0 0 0\n 1.4022 0.6166 -0.0178 N ... |
CHEMBL1536::en1_A4:R;A14:R;A16:S;A17:R;A21:R;A28:R | CHEMBL1536 | 1 | 1 | 7,357 | [
"\n RDKit 3D\n\n 73 75 0 0 0 0 0 0 0 0999 V2000\n 6.8079 1.7324 0.3057 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.6041 0.2524 0.6219 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.7458 -0.5502 0.6816 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.3343 -1.9690 1.0918 C ... |
CHEMBL1550::en2_A10:R;A15:S | CHEMBL1550 | 2 | 11 | 7,358 | [
"\n RDKit 3D\n\n 79 80 0 0 0 0 0 0 0 0999 V2000\n -5.9749 -0.1404 2.7035 C 0 0 0 0 0 0 0 0 0 0 0 0\n -6.2979 0.0172 1.4168 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.6878 -0.3212 0.3257 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.5044 -1.3787 0.4326 C ... |
CHEMBL1549::en1_A1:S;A10:S;A11:S;A12:R;A15:R;A17:R;A20:R | CHEMBL1549 | 1 | 4 | 7,369 | [
"\n RDKit 3D\n\n 77 81 0 0 0 0 0 0 0 0999 V2000\n -5.0464 2.1343 -1.5425 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.8544 0.8269 -0.3730 C 0 0 1 0 0 0 0 0 0 0 0 0\n -5.3929 1.6433 0.9248 C 0 0 0 0 0 0 0 0 0 0 0 0\n -6.0162 0.6057 1.8274 C ... |
CHEMBL1575::en0_A1:S;A4:S;A23:S;A24:S;A27:S | CHEMBL1575 | 0 | 2 | 7,373 | [
"\n RDKit 3D\n\n 60 63 0 0 0 0 0 0 0 0999 V2000\n -4.4959 -1.2079 0.9718 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.5613 -0.5525 -0.1833 C 0 0 2 0 0 0 0 0 0 0 0 0\n -3.8827 -1.0394 -1.3801 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.2728 -1.0331 -1.2702 C ... |
CHEMBL1581::en4_A3:S;A5:R;A10:R;A15:S;A20:S | CHEMBL1581 | 4 | 3 | 7,375 | [
"\n RDKit 3D\n\n 58 59 0 0 0 0 0 0 0 0999 V2000\n -4.8142 3.3356 1.3586 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.0604 2.1922 0.4706 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.2685 1.2996 1.1866 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.4016 0.3417 0.2323 C ... |
CHEMBL1549::en4_A1:R;A10:S;A11:R;A12:R;A15:R;A17:R;A20:R | CHEMBL1549 | 4 | 4 | 7,378 | [
"\n RDKit 3D\n\n 77 81 0 0 0 0 0 0 0 0999 V2000\n -5.2438 -0.5594 2.4267 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.7135 -0.3897 1.0962 C 0 0 2 0 0 0 0 0 0 0 0 0\n -4.7307 1.3567 0.9423 C 0 0 0 0 0 0 0 0 0 0 0 0\n -6.0454 1.8962 1.1322 C ... |
CHEMBL1549::en2_A1:R;A10:R;A11:S;A12:R;A15:R;A17:R;A20:R | CHEMBL1549 | 2 | 5 | 7,382 | [
"\n RDKit 3D\n\n 77 81 0 0 0 0 0 0 0 0999 V2000\n 3.7454 0.8785 -1.6029 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.6309 0.4876 -0.1981 C 0 0 2 0 0 0 0 0 0 0 0 0\n 5.3024 2.0404 0.2306 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.2866 2.5806 -0.8572 C ... |
CHEMBL1575::en1_A1:R;A4:S;A23:S;A24:S;A27:S | CHEMBL1575 | 1 | 3 | 7,387 | [
"\n RDKit 3D\n\n 60 63 0 0 0 0 0 0 0 0999 V2000\n -5.5373 0.2373 -1.6371 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.7156 -0.1852 -0.2065 C 0 0 1 0 0 0 0 0 0 0 0 0\n -3.8400 -1.2397 -0.3158 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.5331 -1.1102 -1.2233 C ... |
CHEMBL1580::en2_A2:S;A4:R;A14:S;A17:S | CHEMBL1580 | 2 | 1 | 7,390 | [
"\n RDKit 3D\n\n 35 37 0 0 0 0 0 0 0 0999 V2000\n 4.4752 0.3239 0.9077 O 0 0 0 0 0 0 0 0 0 0 0 0\n 4.3113 0.3439 -0.3558 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.8860 0.0676 -0.6985 C 0 0 2 0 0 0 0 0 0 0 0 0\n 2.0508 0.7220 0.1523 O ... |
CHEMBL1575::en4_A1:S;A4:S;A23:R;A24:S;A27:S | CHEMBL1575 | 4 | 3 | 7,391 | [
"\n RDKit 3D\n\n 60 63 0 0 0 0 0 0 0 0999 V2000\n -4.8579 0.5560 -1.8195 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.7276 0.2939 -0.1877 C 0 0 2 0 0 0 0 0 0 0 0 0\n -4.0099 1.7520 0.3690 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.4224 1.7035 0.0650 C ... |
CHEMBL1549::en0_A1:R;A10:S;A11:S;A12:R;A15:R;A17:R;A20:R | CHEMBL1549 | 0 | 6 | 7,394 | [
"\n RDKit 3D\n\n 77 81 0 0 0 0 0 0 0 0999 V2000\n -5.9871 -0.5744 1.3891 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.3022 0.0111 0.3162 C 0 0 2 0 0 0 0 0 0 0 0 0\n -5.6364 1.7189 0.4609 C 0 0 0 0 0 0 0 0 0 0 0 0\n -7.0208 1.9802 0.1834 C ... |
CHEMBL1481::en1_A23:R;A26:R | CHEMBL1481 | 1 | 9 | 7,400 | [
"\n RDKit 3D\n\n 68 70 0 0 0 0 0 0 0 0999 V2000\n -9.0950 -0.3189 2.2648 C 0 0 0 0 0 0 0 0 0 0 0 0\n -8.6639 0.5747 1.3529 C 0 0 0 0 0 0 0 0 0 0 0 0\n -7.3055 0.5327 0.7229 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.9996 0.8933 1.0878 C ... |
CHEMBL1575::en3_A1:R;A4:R;A23:S;A24:S;A27:S | CHEMBL1575 | 3 | 2 | 7,409 | [
"\n RDKit 3D\n\n 60 63 0 0 0 0 0 0 0 0999 V2000\n 5.5269 -0.8041 1.3810 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.5395 -0.6757 0.4379 C 0 0 1 0 0 0 0 0 0 0 0 0\n 4.0409 -1.7870 -0.1414 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.6393 -2.0352 0.1219 C ... |
CHEMBL1581::en0_A3:S;A5:R;A10:S;A15:S;A20:S | CHEMBL1581 | 0 | 4 | 7,411 | [
"\n RDKit 3D\n\n 58 59 0 0 0 0 0 0 0 0999 V2000\n 2.0976 -2.8975 -1.4029 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.4419 -1.8278 -1.7036 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.2495 -0.3364 -1.3867 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.3240 -0.0434 0.1158 C ... |
CHEMBL1589978::en1_A1:S;A2:R | CHEMBL1589978 | 1 | 1 | 7,415 | [
"\n RDKit 3D\n\n 30 30 0 0 0 0 0 0 0 0999 V2000\n -1.3370 -1.0190 1.0686 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.0208 -0.0046 0.2643 C 0 0 1 0 0 0 0 0 0 0 0 0\n -0.1912 -0.1819 -1.0259 C 0 0 2 0 0 0 0 0 0 0 0 0\n -0.6583 -1.4076 -1.6043 O ... |
CHEMBL1589978::en2_A1:R;A2:S | CHEMBL1589978 | 2 | 1 | 7,416 | [
"\n RDKit 3D\n\n 30 30 0 0 0 0 0 0 0 0999 V2000\n -1.3322 -0.8356 -1.2532 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.9469 0.0917 -0.1462 C 0 0 2 0 0 0 0 0 0 0 0 0\n 0.0968 -0.1337 0.9253 C 0 0 1 0 0 0 0 0 0 0 0 0\n -0.0455 -1.4423 1.4316 O ... |
CHEMBL1581::en3_A3:R;A5:S;A10:S;A15:S;A20:S | CHEMBL1581 | 3 | 3 | 7,417 | [
"\n RDKit 3D\n\n 58 59 0 0 0 0 0 0 0 0999 V2000\n 3.8657 -2.6500 2.3484 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.5290 -3.2037 2.0455 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.7946 -1.8177 1.4186 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.5030 -1.3636 0.1077 C ... |
CHEMBL1581::en2_A3:S;A5:S;A10:S;A15:S;A20:S | CHEMBL1581 | 2 | 4 | 7,420 | [
"\n RDKit 3D\n\n 58 59 0 0 0 0 0 0 0 0999 V2000\n 2.6587 -2.7686 3.5479 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.0388 -1.8510 2.8931 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.0380 -0.8571 2.0029 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.3939 0.1662 1.1565 C ... |
CHEMBL1568698::en0_A3:R;A6:R;A7:R;A10:R;A12:R;A17:S;A19:R;A22:S | CHEMBL1568698 | 0 | 1 | 7,424 | [
"\n RDKit 3D\n\n 60 63 0 0 0 0 0 0 0 0999 V2000\n -6.4915 -0.4522 -0.0948 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.2101 -0.2194 0.8302 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.1501 -0.1441 2.0216 O 0 0 0 0 0 0 0 0 0 0 0 0\n -3.9870 0.6087 0.0220 C ... |
CHEMBL1589978::en3_A1:S;A2:S | CHEMBL1589978 | 3 | 1 | 7,425 | [
"\n RDKit 3D\n\n 30 30 0 0 0 0 0 0 0 0999 V2000\n -2.4426 -1.4796 0.9052 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.3008 -0.6683 0.5440 C 0 0 1 0 0 0 0 0 0 0 0 0\n -0.2875 -1.1660 -0.4148 C 0 0 1 0 0 0 0 0 0 0 0 0\n -0.8790 -1.3858 -1.6565 O ... |
CHEMBL1255891::en2_A4:S;A8:R;A9:R;A10:S;A15:R | CHEMBL1255891 | 2 | 13 | 7,426 | [
"\n RDKit 3D\n\n110113 0 0 0 0 0 0 0 0999 V2000\n -8.9080 0.3641 -3.3797 C 0 0 0 0 0 0 0 0 0 0 0 0\n -7.4831 0.8208 -3.6016 C 0 0 0 0 0 0 0 0 0 0 0 0\n -6.6124 1.3333 -2.3651 C 0 0 0 0 0 0 0 0 0 0 0 0\n -6.0211 0.0259 -1.6900 C ... |
CHEMBL1590::en3_A2:S;A4:S | CHEMBL1590 | 3 | 2 | 7,439 | [
"\n RDKit 3D\n\n 27 27 0 0 0 0 0 0 0 0999 V2000\n 2.8275 0.8787 1.2798 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.7655 0.7840 0.5061 N 0 0 0 0 0 0 0 0 0 0 0 0\n 1.4747 -0.2308 -0.2069 C 0 0 1 0 0 0 0 0 0 0 0 0\n 1.1196 -1.3562 0.7709 C ... |
CHEMBL1568698::en3_A3:S;A6:S;A7:R;A10:R;A12:R;A17:S;A19:R;A22:S | CHEMBL1568698 | 3 | 1 | 7,441 | [
"\n RDKit 3D\n\n 60 63 0 0 0 0 0 0 0 0999 V2000\n 6.2518 0.8135 0.3718 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.0603 -0.0933 0.8561 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.0819 -0.8070 1.6186 O 0 0 0 0 0 0 0 0 0 0 0 0\n 3.9179 0.6791 0.2485 C ... |
CHEMBL1589978::en0_A1:R;A2:R | CHEMBL1589978 | 0 | 1 | 7,442 | [
"\n RDKit 3D\n\n 30 30 0 0 0 0 0 0 0 0999 V2000\n -2.3651 -1.7516 -0.2702 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.1431 -0.9203 -0.1862 C 0 0 2 0 0 0 0 0 0 0 0 0\n 0.1872 -1.3221 0.4393 C 0 0 2 0 0 0 0 0 0 0 0 0\n 0.1944 -1.5095 1.8156 O ... |
CHEMBL1590::en0_A2:R;A4:R | CHEMBL1590 | 0 | 2 | 7,443 | [
"\n RDKit 3D\n\n 27 27 0 0 0 0 0 0 0 0999 V2000\n -3.0903 1.5058 0.1682 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.6713 0.9066 -0.1353 N 0 0 0 0 0 0 0 0 0 0 0 0\n -1.5236 -0.2818 -0.4969 C 0 0 2 0 0 0 0 0 0 0 0 0\n -1.5075 -1.1831 0.7583 C ... |
CHEMBL1481::en0_A23:S;A26:S | CHEMBL1481 | 0 | 5 | 7,445 | [
"\n RDKit 3D\n\n 68 70 0 0 0 0 0 0 0 0999 V2000\n -9.2203 3.6148 0.3515 C 0 0 0 0 0 0 0 0 0 0 0 0\n -9.3232 2.1150 -0.3247 C 0 0 0 0 0 0 0 0 0 0 0 0\n -8.4436 1.2490 0.2458 C 0 0 0 0 0 0 0 0 0 0 0 0\n -8.6823 0.2347 1.1044 C ... |
CHEMBL1590::en1_A2:S;A4:R | CHEMBL1590 | 1 | 2 | 7,450 | [
"\n RDKit 3D\n\n 27 27 0 0 0 0 0 0 0 0999 V2000\n -1.5374 1.2662 1.2671 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.7942 0.6823 0.0189 N 0 0 0 0 0 0 0 0 0 0 0 0\n -1.5762 -0.5137 -0.2955 C 0 0 1 0 0 0 0 0 0 0 0 0\n -2.6791 -1.0965 -1.0869 C ... |
CHEMBL1551::en3_A1:S;A7:R;A10:R;A11:R;A12:R;A15:S;A17:R;A21:S;A23:R;A26:R | CHEMBL1551 | 3 | 2 | 7,452 | [
"\n RDKit 3D\n\n 68 71 0 0 0 0 0 0 0 0999 V2000\n 4.5695 0.1073 -1.6345 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.5598 -0.9031 -0.8434 C 0 0 1 0 0 0 0 0 0 0 0 0\n 4.2052 -1.7464 0.0792 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.2028 -1.2371 1.1575 C ... |
CHEMBL1551::en0_A1:R;A7:S;A10:R;A11:R;A12:R;A15:S;A17:R;A21:S;A23:R;A26:R | CHEMBL1551 | 0 | 2 | 7,454 | [
"\n RDKit 3D\n\n 68 71 0 0 0 0 0 0 0 0999 V2000\n 4.7023 0.0794 -1.7789 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.7979 0.4101 -0.6327 C 0 0 2 0 0 0 0 0 0 0 0 0\n 4.5831 1.0288 0.6381 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.1111 -0.1673 1.5530 C ... |
CHEMBL1551::en2_A1:R;A7:R;A10:R;A11:R;A12:R;A15:S;A17:R;A21:S;A23:R;A26:R | CHEMBL1551 | 2 | 2 | 7,456 | [
"\n RDKit 3D\n\n 68 71 0 0 0 0 0 0 0 0999 V2000\n -3.7864 1.9864 -1.0798 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.9325 0.4721 -0.2360 C 0 0 2 0 0 0 0 0 0 0 0 0\n -5.0963 0.8336 0.7203 C 0 0 0 0 0 0 0 0 0 0 0 0\n -6.2428 1.4390 0.0634 C ... |
CHEMBL1549::en3_A1:S;A10:R;A11:S;A12:R;A15:R;A17:R;A20:R | CHEMBL1549 | 3 | 6 | 7,458 | [
"\n RDKit 3D\n\n 77 81 0 0 0 0 0 0 0 0999 V2000\n -5.7989 0.0904 -1.5269 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.8013 0.4344 -0.2946 C 0 0 1 0 0 0 0 0 0 0 0 0\n -4.9152 2.1835 -0.2914 C 0 0 0 0 0 0 0 0 0 0 0 0\n -6.2710 2.5820 -0.0567 C ... |
CHEMBL1590::en2_A2:R;A4:S | CHEMBL1590 | 2 | 1 | 7,464 | [
"\n RDKit 3D\n\n 27 27 0 0 0 0 0 0 0 0999 V2000\n 3.3201 0.0562 0.3755 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.5127 -0.9565 -0.3254 N 0 0 0 0 0 0 0 0 0 0 0 0\n 1.1693 -0.2881 -0.4730 C 0 0 2 0 0 0 0 0 0 0 0 0\n 1.1895 1.0298 -1.1800 C ... |
CHEMBL1572::en2_A3:S;A5:R;A7:S;A9:S;A16:R;A18:S;A20:R;A22:S;A25:S;A28:R;A31:S | CHEMBL1572 | 2 | 3 | 7,465 | [
"\n RDKit 3D\n\n 74 76 0 0 0 0 0 0 0 0999 V2000\n 0.0241 -6.0382 2.9018 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.3728 -5.4244 1.7450 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.0603 -3.8372 1.9160 N 0 0 0 0 0 0 0 0 0 0 0 0\n 0.2976 -3.0033 0.7759 C ... |
CHEMBL1568698::en4_A3:R;A6:R;A7:S;A10:R;A12:R;A17:S;A19:R;A22:S | CHEMBL1568698 | 4 | 1 | 7,468 | [
"\n RDKit 3D\n\n 60 63 0 0 0 0 0 0 0 0999 V2000\n 5.3480 0.7336 -2.3936 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.5057 0.9763 -1.1846 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.4029 2.3574 -0.9037 O 0 0 0 0 0 0 0 0 0 0 0 0\n 3.9359 0.0303 -0.4453 C ... |
CHEMBL1583::en4_A6:R;A11:S;A15:R;A19:R;A27:S | CHEMBL1583 | 4 | 4 | 7,469 | [
"\n RDKit 3D\n\n 59 61 0 0 0 0 0 0 0 0999 V2000\n 7.0664 3.3002 1.8877 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.3554 3.0377 0.6974 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.2927 1.9071 0.2082 O 0 0 0 0 0 0 0 0 0 0 0 0\n 5.4123 1.1267 0.7183 C ... |
CHEMBL1583::en2_A6:R;A11:R;A15:S;A19:R;A27:S | CHEMBL1583 | 2 | 4 | 7,473 | [
"\n RDKit 3D\n\n 59 61 0 0 0 0 0 0 0 0999 V2000\n 3.9237 -1.4949 3.4598 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.1173 -0.7054 3.2263 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.7851 0.3248 2.0964 O 0 0 0 0 0 0 0 0 0 0 0 0\n 5.0771 -0.2403 0.9000 C ... |
CHEMBL1575::en2_A1:S;A4:R;A23:S;A24:S;A27:S | CHEMBL1575 | 2 | 3 | 7,477 | [
"\n RDKit 3D\n\n 60 63 0 0 0 0 0 0 0 0999 V2000\n -4.8873 -0.3564 1.5300 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.6584 -0.7661 0.1264 C 0 0 2 0 0 0 0 0 0 0 0 0\n -4.0020 -1.9248 -0.1727 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.4377 -1.8655 -0.5849 C ... |
CHEMBL1581::en1_A3:R;A5:R;A10:S;A15:S;A20:S | CHEMBL1581 | 1 | 4 | 7,480 | [
"\n RDKit 3D\n\n 58 59 0 0 0 0 0 0 0 0999 V2000\n 5.3763 -2.0486 1.7502 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.1448 -1.6040 1.4405 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.7565 -1.8388 0.0385 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.5282 -1.2355 -0.4587 C ... |
CHEMBL1591::en2_A3:S;A12:S;A27:R;A29:R;A31:R | CHEMBL1591 | 2 | 1 | 7,484 | [
"\n RDKit 3D\n\n 53 56 0 0 0 0 0 0 0 0999 V2000\n -4.7191 -1.7680 0.3059 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.2396 -1.8147 0.0258 N 0 0 0 0 0 0 0 0 0 0 0 0\n -2.6409 -2.8841 -0.3350 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.3653 -0.9497 1.0573 C ... |
CHEMBL1582::en1_A1:S;A3:R;A5:R;A8:R;A9:S;A12:S;A14:R;A18:S | CHEMBL1582 | 1 | 1 | 7,485 | [
"\n RDKit 3D\n\n 54 57 0 0 0 0 0 0 0 0999 V2000\n 4.3023 -2.1675 0.7295 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.7419 -1.1585 0.1593 C 0 0 1 0 0 0 0 0 0 0 0 0\n 2.2708 -1.2008 -0.0978 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.6042 -0.0393 -0.7094 C ... |
CHEMBL1582::en3_A1:S;A3:S;A5:R;A8:R;A9:S;A12:S;A14:R;A18:S | CHEMBL1582 | 3 | 1 | 7,486 | [
"\n RDKit 3D\n\n 54 57 0 0 0 0 0 0 0 0999 V2000\n 4.3684 1.6567 1.0051 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.9461 0.0589 0.7763 C 0 0 1 0 0 0 0 0 0 0 0 0\n 2.5461 0.0012 1.2818 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.5381 0.1126 0.1935 C ... |
CHEMBL1594::en0_A5:S | CHEMBL1594 | 0 | 2 | 7,487 | [
"\n RDKit 3D\n\n 32 31 0 0 0 0 0 0 0 0999 V2000\n -1.9836 -0.1765 -1.7586 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.2152 0.1412 -0.2506 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.3333 1.3727 -0.3294 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.5027 -0.8615 0.6492 C ... |
CHEMBL1594::en1_A5:R | CHEMBL1594 | 1 | 2 | 7,489 | [
"\n RDKit 3D\n\n 32 31 0 0 0 0 0 0 0 0999 V2000\n -3.7127 0.0895 0.0716 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.1211 0.1732 0.2418 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.6396 0.9504 -1.1147 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.7396 1.3730 1.3592 C ... |
CHEMBL1583::en0_A6:R;A11:S;A15:S;A19:R;A27:S | CHEMBL1583 | 0 | 6 | 7,491 | [
"\n RDKit 3D\n\n 59 61 0 0 0 0 0 0 0 0999 V2000\n 8.4640 1.0540 -0.8061 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.5870 0.2834 -1.7284 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.9158 -0.6398 -1.2168 O 0 0 0 0 0 0 0 0 0 0 0 0\n 5.9669 -0.4249 -0.4359 C ... |
CHEMBL1586::en0_A1:R;A3:R;A4:S;A13:S;A15:S;A17:R;A20:S;A22:S | CHEMBL1586 | 0 | 1 | 7,497 | [
"\n RDKit 3D\n\n 57 60 0 0 0 0 0 0 0 0999 V2000\n 4.4795 -0.6409 -0.4063 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.2274 -1.4226 0.1263 C 0 0 2 0 0 0 0 0 0 0 0 0\n 2.1257 -1.0473 -0.8601 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.9187 -1.2715 -0.0565 C ... |
CHEMBL1586::en2_A1:R;A3:S;A4:S;A13:S;A15:S;A17:R;A20:S;A22:S | CHEMBL1586 | 2 | 1 | 7,498 | [
"\n RDKit 3D\n\n 57 60 0 0 0 0 0 0 0 0999 V2000\n -4.2533 -0.6023 1.7908 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.1522 -1.4366 0.9531 C 0 0 2 0 0 0 0 0 0 0 0 0\n -1.6770 -1.2044 1.4219 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.7700 -0.6574 0.2582 C ... |
CHEMBL1586::en1_A1:S;A3:R;A4:S;A13:S;A15:S;A17:R;A20:S;A22:S | CHEMBL1586 | 1 | 1 | 7,499 | [
"\n RDKit 3D\n\n 57 60 0 0 0 0 0 0 0 0999 V2000\n 3.5797 -2.1237 0.7901 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.3536 -1.5768 0.6799 C 0 0 1 0 0 0 0 0 0 0 0 0\n 1.5079 -1.3596 1.9517 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.5971 -0.2508 1.7506 C ... |
CHEMBL1586::en3_A1:S;A3:S;A4:S;A13:S;A15:S;A17:R;A20:S;A22:S | CHEMBL1586 | 3 | 1 | 7,500 | [
"\n RDKit 3D\n\n 57 60 0 0 0 0 0 0 0 0999 V2000\n 4.2145 0.9163 -1.0404 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.9723 0.7032 -0.1969 C 0 0 1 0 0 0 0 0 0 0 0 0\n 1.8515 1.5237 -0.9832 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.7248 0.6962 -0.4900 C ... |
CHEMBL1586::en4_A1:R;A3:R;A4:R;A13:S;A15:S;A17:R;A20:S;A22:S | CHEMBL1586 | 4 | 1 | 7,501 | [
"\n RDKit 3D\n\n 57 60 0 0 0 0 0 0 0 0999 V2000\n -2.5269 2.4630 1.5138 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.2510 0.7699 1.8403 C 0 0 2 0 0 0 0 0 0 0 0 0\n -0.7397 0.5686 1.7597 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.5642 -0.7161 0.8524 C ... |
CHEMBL1583::en3_A6:S;A11:R;A15:S;A19:R;A27:S | CHEMBL1583 | 3 | 5 | 7,502 | [
"\n RDKit 3D\n\n 59 61 0 0 0 0 0 0 0 0999 V2000\n 6.1177 -1.1019 3.0702 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.0945 -0.6246 2.1414 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.7126 -0.7282 0.8002 O 0 0 0 0 0 0 0 0 0 0 0 0\n 5.8051 -0.0486 0.3003 C ... |
CHEMBL1568698::en1_A3:S;A6:R;A7:R;A10:R;A12:R;A17:S;A19:R;A22:S | CHEMBL1568698 | 1 | 1 | 7,507 | [
"\n RDKit 3D\n\n 60 63 0 0 0 0 0 0 0 0999 V2000\n 5.4898 0.3508 0.3265 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.9564 -1.0295 -0.2693 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.5721 -1.3935 -1.1564 O 0 0 0 0 0 0 0 0 0 0 0 0\n 3.6935 -1.3181 0.1626 C ... |
CHEMBL1591::en1_A3:R;A12:R;A27:R;A29:R;A31:R | CHEMBL1591 | 1 | 1 | 7,508 | [
"\n RDKit 3D\n\n 53 56 0 0 0 0 0 0 0 0999 V2000\n -3.7854 -2.1945 0.1698 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.2840 -2.3103 -0.0267 N 0 0 0 0 0 0 0 0 0 0 0 0\n -1.8909 -2.9251 -1.1600 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.6183 -0.7833 -0.0771 C ... |
CHEMBL1572::en4_A3:S;A5:R;A7:S;A9:S;A16:S;A18:S;A20:R;A22:R;A25:S;A28:S;A31:R | CHEMBL1572 | 4 | 2 | 7,509 | [
"\n RDKit 3D\n\n 74 76 0 0 0 0 0 0 0 0999 V2000\n 2.8058 3.8336 0.5391 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.9732 4.0549 -0.5065 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.2555 3.1790 -1.1090 N 0 0 0 0 0 0 0 0 0 0 0 0\n 0.2208 2.6476 -0.3244 C ... |
CHEMBL1592::en2_A5:S;A15:S;A28:R | CHEMBL1592 | 2 | 4 | 7,511 | [
"\n RDKit 3D\n\n 62 64 0 0 0 0 0 0 0 0999 V2000\n -5.3371 -3.4917 -0.4970 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.2962 -4.2060 0.6764 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.4245 -2.9474 1.1754 O 0 0 0 0 0 0 0 0 0 0 0 0\n -2.2915 -2.6457 0.4235 C ... |
CHEMBL1551::en4_A1:R;A7:S;A10:S;A11:R;A12:R;A15:S;A17:R;A21:S;A23:R;A26:R | CHEMBL1551 | 4 | 2 | 7,515 | [
"\n RDKit 3D\n\n 68 71 0 0 0 0 0 0 0 0999 V2000\n 3.3035 2.2887 -0.9720 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.6596 0.9584 -0.1426 C 0 0 2 0 0 0 0 0 0 0 0 0\n 3.6491 0.5761 0.8951 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.6959 1.2956 2.2263 C ... |
CHEMBL1595::en2_A9:S;A10:S;A14:S;A15:S;A21:R | CHEMBL1595 | 2 | 1 | 7,517 | [
"\n RDKit 3D\n\n 45 49 0 0 0 0 0 0 0 0999 V2000\n -5.5428 -0.6702 0.2022 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.2819 -0.1786 0.6533 O 0 0 0 0 0 0 0 0 0 0 0 0\n -3.0542 -0.5149 0.2853 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.7893 -1.8116 -0.2908 C ... |
CHEMBL1592::en0_A5:S;A15:R;A28:R | CHEMBL1592 | 0 | 4 | 7,518 | [
"\n RDKit 3D\n\n 62 64 0 0 0 0 0 0 0 0999 V2000\n 4.4329 3.7315 -0.2422 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.0775 3.8751 0.2054 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.4305 2.9643 0.7667 O 0 0 0 0 0 0 0 0 0 0 0 0\n 1.9957 2.0385 -0.0806 C ... |
CHEMBL1591::en0_A3:S;A12:R;A27:R;A29:R;A31:R | CHEMBL1591 | 0 | 1 | 7,522 | [
"\n RDKit 3D\n\n 53 56 0 0 0 0 0 0 0 0999 V2000\n -4.7574 -2.0670 0.2745 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.2241 -2.1625 0.2894 N 0 0 0 0 0 0 0 0 0 0 0 0\n -2.5909 -2.8038 1.2855 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.6958 -0.5863 0.3448 C ... |
CHEMBL1592::en4_A5:S;A15:R;A28:S | CHEMBL1592 | 4 | 4 | 7,523 | [
"\n RDKit 3D\n\n 62 64 0 0 0 0 0 0 0 0999 V2000\n -3.5710 4.6567 -0.1924 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.3133 4.1197 -0.9997 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.2691 2.9439 -1.3307 O 0 0 0 0 0 0 0 0 0 0 0 0\n -1.6384 2.0764 -0.4403 C ... |
CHEMBL1591::en3_A3:R;A12:S;A27:R;A29:R;A31:R | CHEMBL1591 | 3 | 1 | 7,527 | [
"\n RDKit 3D\n\n 53 56 0 0 0 0 0 0 0 0999 V2000\n -3.2539 -2.6127 0.2249 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.8490 -2.0101 -0.8366 N 0 0 0 0 0 0 0 0 0 0 0 0\n -3.7514 -2.0229 -1.9265 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.4490 -0.4367 -0.5911 C ... |
CHEMBL1582::en0_A1:R;A3:R;A5:R;A8:R;A9:S;A12:S;A14:R;A18:S | CHEMBL1582 | 0 | 1 | 7,528 | [
"\n RDKit 3D\n\n 54 57 0 0 0 0 0 0 0 0999 V2000\n -4.3735 2.3860 -0.0318 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.3764 1.0095 0.4026 C 0 0 2 0 0 0 0 0 0 0 0 0\n -2.8406 0.5274 -0.8836 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.7193 -0.6327 -0.6427 C ... |
CHEMBL159659::en0_A6:S | CHEMBL159659 | 0 | 1 | 7,529 | [
"\n RDKit 3D\n\n 50 51 0 0 0 0 0 0 0 0999 V2000\n -1.4690 -1.1824 -3.4744 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.3639 -0.6907 -2.4621 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.4216 -0.9989 -1.0530 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.3047 -2.2263 -0.8393 O ... |
CHEMBL1587228::en0_A1:R;A3:R;A4:S;A6:S;A15:S;A17:S;A19:R;A22:S;A24:S | CHEMBL1587228 | 0 | 1 | 7,530 | [
"\n RDKit 3D\n\n 57 60 0 0 0 0 0 0 0 0999 V2000\n -3.7908 -1.5916 2.0264 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.9775 -1.6082 0.8041 C 0 0 2 0 0 0 0 0 0 0 0 0\n -1.4971 -1.7749 0.8318 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.7952 -1.2295 -0.4566 C ... |
CHEMBL159659::en1_A6:R | CHEMBL159659 | 1 | 1 | 7,531 | [
"\n RDKit 3D\n\n 50 51 0 0 0 0 0 0 0 0999 V2000\n -3.1637 0.8861 -2.8647 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.5655 -0.5529 -2.0273 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.0136 -0.3251 -2.0027 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.2859 -0.3274 -3.0274 O ... |
CHEMBL1590076::en0_A4:S;A14:R;A16:S;A17:R;A21:S;A29:R | CHEMBL1590076 | 0 | 1 | 7,532 | [
"\n RDKit 3D\n\n 74 76 0 0 0 0 0 0 0 0999 V2000\n 6.8719 2.1033 0.2796 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.9234 0.5901 0.1818 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.2109 -0.0201 0.1559 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.0341 -1.4097 0.8092 C ... |
CHEMBL1593566::en0_A3:R;A7:S;A23:R | CHEMBL1593566 | 0 | 7 | 7,533 | [
"\n RDKit 3D\n\n 47 49 0 0 0 0 0 0 0 0999 V2000\n -5.1553 0.3080 2.0499 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.3029 0.2821 0.8619 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.7305 1.8944 0.6643 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.3877 -0.7402 0.3822 C ... |
CHEMBL1587228::en3_A1:S;A3:S;A4:S;A6:S;A15:S;A17:S;A19:R;A22:S;A24:S | CHEMBL1587228 | 3 | 1 | 7,540 | [
"\n RDKit 3D\n\n 57 60 0 0 0 0 0 0 0 0999 V2000\n -3.9924 -1.2130 1.5753 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.5211 -0.8140 1.4685 C 0 0 1 0 0 0 0 0 0 0 0 0\n -1.3896 -1.6709 1.3508 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.3200 -1.0977 0.3644 C ... |
CHEMBL1583::en1_A6:S;A11:S;A15:S;A19:R;A27:S | CHEMBL1583 | 1 | 6 | 7,541 | [
"\n RDKit 3D\n\n 59 61 0 0 0 0 0 0 0 0999 V2000\n 4.3790 3.7431 2.3296 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.1492 2.7887 2.3633 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.3777 1.6303 2.0047 O 0 0 0 0 0 0 0 0 0 0 0 0\n 3.6671 1.3376 0.7190 C ... |
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