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 |
|---|---|---|---|---|---|
CHEMBL1740361::en1_A6:S | CHEMBL1740361 | 1 | 2 | 9,497 | [
"\n RDKit 3D\n\n 39 40 0 0 0 0 0 0 0 0999 V2000\n 2.2136 -2.4220 1.0622 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.0611 -1.3341 0.5518 N 0 0 0 0 0 0 0 0 0 0 0 0\n 2.9332 -0.9082 -0.6114 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.2710 -0.0908 1.5215 C ... |
CHEMBL17313::en2_A6:S;A15:S | CHEMBL17313 | 2 | 6 | 9,499 | [
"\n RDKit 3D\n\n 61 63 0 0 0 0 0 0 0 0999 V2000\n -1.9138 1.1133 -2.7567 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.1696 1.9622 -1.7650 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.6679 2.1243 -0.4423 O 0 0 0 0 0 0 0 0 0 0 0 0\n -1.0242 1.2282 0.3880 C ... |
CHEMBL17313::en3_A6:R;A15:S | CHEMBL17313 | 3 | 5 | 9,505 | [
"\n RDKit 3D\n\n 61 63 0 0 0 0 0 0 0 0999 V2000\n -6.9356 2.4515 -2.1154 C 0 0 0 0 0 0 0 0 0 0 0 0\n -6.4536 1.4648 -0.7716 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.0436 1.3137 -0.8088 O 0 0 0 0 0 0 0 0 0 0 0 0\n -4.6368 0.2147 -1.5584 C ... |
CHEMBL1740361::en0_A6:R | CHEMBL1740361 | 0 | 3 | 9,510 | [
"\n RDKit 3D\n\n 39 40 0 0 0 0 0 0 0 0999 V2000\n 2.2816 1.6901 0.4885 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.1804 0.8161 -0.3986 N 0 0 0 0 0 0 0 0 0 0 0 0\n 4.3989 0.4567 0.1863 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.5507 0.0834 -1.2491 C ... |
CHEMBL1705373::en0_A5:S;A7:R;A10:R;A12:S;A14:S;A32:R | CHEMBL1705373 | 0 | 2 | 9,513 | [
"\n RDKit 3D\n\n 72 75 0 0 0 0 0 0 0 0999 V2000\n -2.5493 -1.9128 1.4846 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.9752 -2.5153 0.3203 O 0 0 0 0 0 0 0 0 0 0 0 0\n -1.1723 -1.3344 -0.3135 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.7520 -0.3036 -0.9393 C ... |
CHEMBL1733::en0_A1:S;A3:R;A26:R | CHEMBL1733 | 0 | 4 | 9,515 | [
"\n RDKit 3D\n\n 56 58 0 0 0 0 0 0 0 0999 V2000\n -0.2280 1.4615 0.5128 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.2064 0.1032 -0.3991 C 0 0 2 0 0 0 0 0 0 0 0 0\n 0.8531 0.3075 -1.4168 N 0 0 0 0 0 0 0 0 0 0 0 0\n 2.3300 0.0474 -1.0781 C ... |
CHEMBL1738990::en2_A5:S;A19:S | CHEMBL1738990 | 2 | 1 | 9,519 | [
"\n RDKit 3D\n\n 54 55 0 0 0 0 0 0 0 0999 V2000\n -0.8728 2.8786 -2.6177 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.3215 2.7634 -1.0844 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.3737 2.2224 -0.1470 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.7947 2.5780 0.1907 O ... |
CHEMBL1738990::en0_A5:S;A19:R | CHEMBL1738990 | 0 | 1 | 9,520 | [
"\n RDKit 3D\n\n 54 55 0 0 0 0 0 0 0 0999 V2000\n -2.1254 -4.7527 -2.4862 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.3623 -3.6189 -1.7197 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.0824 -2.7115 -1.2123 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.0682 -3.2860 -1.0706 O ... |
CHEMBL1741037::en1_A1:R | CHEMBL1741037 | 1 | 2 | 9,521 | [
"\n RDKit 3D\n\n 37 39 0 0 0 0 0 0 0 0999 V2000\n -5.5554 -1.0070 0.3267 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.4205 -0.1926 0.8905 C 0 0 1 0 0 0 0 0 0 0 0 0\n -3.6145 0.5247 -0.1835 O 0 0 0 0 0 0 0 0 0 0 0 0\n -2.3338 -0.0846 -0.4815 C ... |
CHEMBL1738889::en0_A1:S | CHEMBL1738889 | 0 | 5 | 9,523 | [
"\n RDKit 3D\n\n 42 43 0 0 0 0 0 0 0 0999 V2000\n -2.0209 -1.1930 -2.4086 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.8779 -1.7707 -1.2740 C 0 0 2 0 0 0 0 0 0 0 0 0\n 0.0318 -2.5471 -1.7631 O 0 0 0 0 0 0 0 0 0 0 0 0\n -1.3715 -2.1838 0.0268 C ... |
CHEMBL1731::en1_A4:S;A5:R;A9:R;A32:R | CHEMBL1731 | 1 | 5 | 9,528 | [
"\n RDKit 3D\n\n 61 64 0 0 0 0 0 0 0 0999 V2000\n -7.6548 -0.8075 -0.3628 C 0 0 0 0 0 0 0 0 0 0 0 0\n -6.1888 -0.5743 -0.7327 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.9943 -0.5852 -2.2348 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.7899 -1.3971 0.1640 S ... |
CHEMBL1733::en1_A1:R;A3:R;A26:R | CHEMBL1733 | 1 | 5 | 9,533 | [
"\n RDKit 3D\n\n 56 58 0 0 0 0 0 0 0 0999 V2000\n -1.1787 -3.3158 -0.2792 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.5779 -2.1282 0.2259 C 0 0 1 0 0 0 0 0 0 0 0 0\n 0.8802 -1.8403 -0.0318 N 0 0 0 0 0 0 0 0 0 0 0 0\n 1.6216 -0.7565 0.6343 C ... |
CHEMBL1741037::en0_A1:S | CHEMBL1741037 | 0 | 2 | 9,538 | [
"\n RDKit 3D\n\n 37 39 0 0 0 0 0 0 0 0999 V2000\n -5.1581 1.1238 -2.1925 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.5191 0.6915 -0.6793 C 0 0 2 0 0 0 0 0 0 0 0 0\n -4.0435 -0.4227 -0.5586 O 0 0 0 0 0 0 0 0 0 0 0 0\n -2.6874 -0.7623 -0.1751 C ... |
CHEMBL1733::en2_A1:S;A3:S;A26:R | CHEMBL1733 | 2 | 6 | 9,540 | [
"\n RDKit 3D\n\n 56 58 0 0 0 0 0 0 0 0999 V2000\n 1.7017 0.1859 -3.5662 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.5950 -0.1892 -2.5163 C 0 0 2 0 0 0 0 0 0 0 0 0\n -0.5759 0.4365 -3.2254 N 0 0 0 0 0 0 0 0 0 0 0 0\n -1.7435 -0.0573 -2.6483 C ... |
CHEMBL173929::en4_A3:R;A9:R;A36:R | CHEMBL173929 | 4 | 5 | 9,546 | [
"\n RDKit 3D\n\n 98 99 0 0 0 0 0 0 0 0999 V2000\n 12.2809 -0.6357 0.6680 C 0 0 0 0 0 0 0 0 0 0 0 0\n 11.0215 -1.0608 0.1648 C 0 0 0 0 0 0 0 0 0 0 0 0\n 10.4155 -2.0065 0.1875 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.1266 -2.2142 -0.3956 C ... |
CHEMBL1733::en3_A1:R;A3:S;A26:R | CHEMBL1733 | 3 | 8 | 9,551 | [
"\n RDKit 3D\n\n 56 58 0 0 0 0 0 0 0 0999 V2000\n -2.8375 -2.1181 0.3296 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.8498 -1.1322 0.0846 C 0 0 1 0 0 0 0 0 0 0 0 0\n -0.6475 -0.8880 0.9411 N 0 0 0 0 0 0 0 0 0 0 0 0\n 0.3146 0.2125 0.7515 C ... |
CHEMBL1731::en3_A4:S;A5:S;A9:R;A32:R | CHEMBL1731 | 3 | 6 | 9,559 | [
"\n RDKit 3D\n\n 61 64 0 0 0 0 0 0 0 0999 V2000\n -5.0573 -0.1777 -1.5373 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.1917 -1.1999 -0.1707 C 0 0 0 0 0 0 0 0 0 0 0 0\n -6.1037 -2.1471 -0.4404 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.4320 -1.7020 0.3808 S ... |
CHEMBL174095::en2_A3:S;A8:S;A19:S | CHEMBL174095 | 2 | 1 | 9,565 | [
"\n RDKit 3D\n\n 39 42 0 0 0 0 0 0 0 0999 V2000\n -2.2564 2.3555 0.5672 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.7628 1.2631 -0.3900 N 0 0 0 0 0 0 0 0 0 0 0 0\n -2.6660 0.4042 -0.6797 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.1373 -1.0261 -0.1793 C ... |
CHEMBL1731::en2_A4:R;A5:S;A9:R;A32:R | CHEMBL1731 | 2 | 6 | 9,566 | [
"\n RDKit 3D\n\n 61 64 0 0 0 0 0 0 0 0999 V2000\n -4.6091 4.0662 -0.7923 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.2464 2.5902 0.0848 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.4998 2.1779 0.6062 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.2860 1.5375 -1.0405 S ... |
CHEMBL174095::en3_A3:R;A8:S;A19:S | CHEMBL174095 | 3 | 1 | 9,572 | [
"\n RDKit 3D\n\n 39 42 0 0 0 0 0 0 0 0999 V2000\n -2.4446 1.3547 1.8313 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.8628 0.2773 0.9124 N 0 0 0 0 0 0 0 0 0 0 0 0\n -2.4863 -0.7796 0.7842 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.3191 -1.2678 -0.6873 C ... |
CHEMBL1731::en4_A4:R;A5:R;A9:S;A32:R | CHEMBL1731 | 4 | 6 | 9,573 | [
"\n RDKit 3D\n\n 61 64 0 0 0 0 0 0 0 0999 V2000\n -5.5277 -1.7114 -3.1799 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.5849 -2.3394 -1.8905 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.4992 -3.6394 -1.7929 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.7434 -1.5042 -2.1045 S ... |
CHEMBL1734::en1_A3:R;A20:S | CHEMBL1734 | 1 | 3 | 9,579 | [
"\n RDKit 3D\n\n 53 57 0 0 0 0 0 0 0 0999 V2000\n 0.8434 -2.8720 0.2200 O 0 0 0 0 0 0 0 0 0 0 0 0\n 0.3750 -2.0063 0.4851 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.0420 -0.5992 0.5175 O 0 0 0 0 0 0 0 0 0 0 0 0\n 2.5121 -0.6714 0.1693 C ... |
CHEMBL1742408::en0_A8:S | CHEMBL1742408 | 0 | 5 | 9,582 | [
"\n RDKit 3D\n\n 46 49 0 0 0 0 0 0 0 0999 V2000\n -8.4418 -0.3313 0.1501 C 0 0 0 0 0 0 0 0 0 0 0 0\n -7.9277 -0.5851 1.5713 C 0 0 0 0 0 0 0 0 0 0 0 0\n -6.5501 -0.2975 1.8602 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.5316 -0.2202 0.8359 C ... |
CHEMBL174095::en0_A3:S;A8:R;A19:S | CHEMBL174095 | 0 | 1 | 9,587 | [
"\n RDKit 3D\n\n 39 42 0 0 0 0 0 0 0 0999 V2000\n -2.2231 -2.5495 0.8164 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.7755 -1.4617 0.3666 N 0 0 0 0 0 0 0 0 0 0 0 0\n -2.5902 -0.1858 0.8654 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.3260 1.0387 0.0045 C ... |
CHEMBL1742470::en1_A7:R | CHEMBL1742470 | 1 | 1 | 9,588 | [
"\n RDKit 3D\n\n 53 54 0 0 0 0 0 0 0 0999 V2000\n -5.9467 -1.2417 -1.2615 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.6296 -1.3241 -0.2656 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.5177 -0.2320 -0.9251 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.2064 -0.1081 -0.1731 N ... |
CHEMBL174095::en1_A3:R;A8:R;A19:S | CHEMBL174095 | 1 | 1 | 9,589 | [
"\n RDKit 3D\n\n 39 42 0 0 0 0 0 0 0 0999 V2000\n 1.7108 -0.8250 -2.9494 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.5329 -0.9085 -1.4290 N 0 0 0 0 0 0 0 0 0 0 0 0\n 2.4805 0.1869 -0.7657 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.4426 0.0242 0.7550 C ... |
CHEMBL174095::en4_A3:S;A8:R;A19:R | CHEMBL174095 | 4 | 1 | 9,590 | [
"\n RDKit 3D\n\n 39 42 0 0 0 0 0 0 0 0999 V2000\n -2.1321 -2.6097 -0.7283 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.7359 -1.4236 -0.3584 N 0 0 0 0 0 0 0 0 0 0 0 0\n -2.5080 -0.6173 0.6908 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.5104 0.8682 0.4532 C ... |
CHEMBL174::en1_A4:S;A5:R;A9:R;A20:R | CHEMBL174 | 1 | 2 | 9,591 | [
"\n RDKit 3D\n\n 43 45 0 0 0 0 0 0 0 0999 V2000\n -4.8297 1.3415 1.0688 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.7282 0.0539 0.8670 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.0404 -1.0081 1.5957 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.9198 0.8049 1.3262 S ... |
CHEMBL174::en2_A4:R;A5:S;A9:R;A20:R | CHEMBL174 | 2 | 2 | 9,593 | [
"\n RDKit 3D\n\n 43 45 0 0 0 0 0 0 0 0999 V2000\n -4.1674 0.3340 -1.4380 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.0612 -0.1641 0.1580 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.3715 0.1588 0.7873 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.7683 1.2226 0.9442 S ... |
CHEMBL174::en0_A4:R;A5:R;A9:R;A20:R | CHEMBL174 | 0 | 2 | 9,595 | [
"\n RDKit 3D\n\n 43 45 0 0 0 0 0 0 0 0999 V2000\n -2.8285 -1.4296 -0.1051 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.4122 -0.3445 -0.4725 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.5259 -0.4121 -1.4286 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.0168 0.8934 -1.3044 S ... |
CHEMBL174::en4_A4:R;A5:R;A9:S;A20:R | CHEMBL174 | 4 | 2 | 9,597 | [
"\n RDKit 3D\n\n 43 45 0 0 0 0 0 0 0 0999 V2000\n -4.6886 -1.4820 0.0832 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.2950 -0.9048 0.2004 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.5660 -0.7234 1.5192 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.0395 -1.5064 -1.0881 S ... |
CHEMBL1742455::en0_A4:R | CHEMBL1742455 | 0 | 3 | 9,599 | [
"\n RDKit 3D\n\n 58 63 0 0 0 0 0 0 0 0999 V2000\n -3.1073 -1.9853 3.4338 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.5951 -1.7564 2.2153 N 0 0 0 0 0 0 0 0 0 0 0 0\n -1.4055 -0.8213 2.1501 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.7281 -0.4836 3.1312 O ... |
CHEMBL1742408::en1_A8:R | CHEMBL1742408 | 1 | 8 | 9,602 | [
"\n RDKit 3D\n\n 46 49 0 0 0 0 0 0 0 0999 V2000\n -6.4751 2.5150 0.0429 C 0 0 0 0 0 0 0 0 0 0 0 0\n -7.0146 1.0915 -0.0100 C 0 0 0 0 0 0 0 0 0 0 0 0\n -6.2432 0.1432 0.0044 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.7831 0.1542 0.1888 C ... |
CHEMBL173929::en1_A3:S;A9:R;A36:S | CHEMBL173929 | 1 | 6 | 9,610 | [
"\n RDKit 3D\n\n 98 99 0 0 0 0 0 0 0 0999 V2000\n 10.4878 2.7916 -0.1124 C 0 0 0 0 0 0 0 0 0 0 0 0\n 11.1021 1.1957 -0.0116 C 0 0 0 0 0 0 0 0 0 0 0 0\n 12.2628 1.0519 -0.6087 C 0 0 0 0 0 0 0 0 0 0 0 0\n 12.7731 -0.4213 -0.5625 C ... |
CHEMBL173929::en3_A3:S;A9:R;A36:R | CHEMBL173929 | 3 | 5 | 9,616 | [
"\n RDKit 3D\n\n 98 99 0 0 0 0 0 0 0 0999 V2000\n -9.4291 -0.7914 2.1519 C 0 0 0 0 0 0 0 0 0 0 0 0\n -10.1276 -0.2932 1.1833 C 0 0 0 0 0 0 0 0 0 0 0 0\n -10.5775 1.1450 1.3768 C 0 0 0 0 0 0 0 0 0 0 0 0\n -11.4227 1.8329 0.4444 C ... |
CHEMBL1742470::en0_A7:S | CHEMBL1742470 | 0 | 1 | 9,621 | [
"\n RDKit 3D\n\n 53 54 0 0 0 0 0 0 0 0999 V2000\n -2.2350 2.6721 1.0492 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.5218 1.1684 1.8409 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.8271 0.1285 1.2397 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.1463 -0.3833 -0.0736 N ... |
CHEMBL174::en3_A4:S;A5:S;A9:R;A20:R | CHEMBL174 | 3 | 4 | 9,622 | [
"\n RDKit 3D\n\n 43 45 0 0 0 0 0 0 0 0999 V2000\n -3.8730 -2.0049 -0.4946 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.1736 -0.8188 -0.5670 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.2072 -0.1914 -2.0496 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.2635 -0.7662 -0.0804 S ... |
CHEMBL1742477::en0_A17:S | CHEMBL1742477 | 0 | 5 | 9,626 | [
"\n RDKit 3D\n\n 56 59 0 0 0 0 0 0 0 0999 V2000\n -4.7601 0.1663 -1.7560 O 0 0 0 0 0 0 0 0 0 0 0 0\n -5.0706 0.2074 -0.5288 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.2537 0.9796 0.4209 N 0 0 0 0 0 0 0 0 0 0 0 0\n -2.8025 1.3160 0.1311 C ... |
CHEMBL1734::en0_A3:S;A20:S | CHEMBL1734 | 0 | 4 | 9,631 | [
"\n RDKit 3D\n\n 53 57 0 0 0 0 0 0 0 0999 V2000\n 0.1019 0.6561 -1.7913 O 0 0 0 0 0 0 0 0 0 0 0 0\n 0.2561 -0.0656 -0.5971 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.4320 -0.3269 -0.0676 O 0 0 0 0 0 0 0 0 0 0 0 0\n 2.6783 -0.2338 -0.8940 C ... |
CHEMBL1742477::en1_A17:R | CHEMBL1742477 | 1 | 5 | 9,635 | [
"\n RDKit 3D\n\n 56 59 0 0 0 0 0 0 0 0999 V2000\n 4.2091 -1.3266 -1.3957 O 0 0 0 0 0 0 0 0 0 0 0 0\n 4.8688 -0.4762 -1.0659 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.3049 0.9511 -1.2304 N 0 0 0 0 0 0 0 0 0 0 0 0\n 2.9523 1.0226 -1.3693 C ... |
CHEMBL173929::en0_A3:R;A9:S;A36:R | CHEMBL173929 | 0 | 6 | 9,640 | [
"\n RDKit 3D\n\n 98 99 0 0 0 0 0 0 0 0999 V2000\n 10.9872 0.5770 2.4087 C 0 0 0 0 0 0 0 0 0 0 0 0\n 10.8967 -0.2394 1.1571 C 0 0 0 0 0 0 0 0 0 0 0 0\n 11.5627 0.4538 0.0903 C 0 0 0 0 0 0 0 0 0 0 0 0\n 11.6375 -0.2350 -1.2635 C ... |
CHEMBL1731::en0_A4:R;A5:R;A9:R;A32:R | CHEMBL1731 | 0 | 5 | 9,646 | [
"\n RDKit 3D\n\n 61 64 0 0 0 0 0 0 0 0999 V2000\n 6.0826 -1.2949 -0.2186 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.0624 -0.4545 -0.1521 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.4639 -0.1480 -1.5404 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.8425 -0.7551 1.0616 S ... |
CHEMBL1742455::en1_A4:S | CHEMBL1742455 | 1 | 4 | 9,651 | [
"\n RDKit 3D\n\n 58 63 0 0 0 0 0 0 0 0999 V2000\n -2.9787 -2.6267 2.7464 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.3710 -1.6697 2.1368 N 0 0 0 0 0 0 0 0 0 0 0 0\n -1.8100 -0.4586 2.9131 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.8137 -0.5132 4.1110 O ... |
CHEMBL173929::en2_A3:R;A9:S;A36:R | CHEMBL173929 | 2 | 6 | 9,655 | [
"\n RDKit 3D\n\n 98 99 0 0 0 0 0 0 0 0999 V2000\n -9.6853 -2.0662 -2.8289 C 0 0 0 0 0 0 0 0 0 0 0 0\n -10.1334 -0.8703 -2.6694 C 0 0 0 0 0 0 0 0 0 0 0 0\n -11.1475 -0.2868 -1.9420 C 0 0 0 0 0 0 0 0 0 0 0 0\n -11.4988 1.1107 -1.9614 C ... |
CHEMBL1744042::en0_A10:S | CHEMBL1744042 | 0 | 1 | 9,661 | [
"\n RDKit 3D\n\n 30 31 0 0 0 0 0 0 0 0999 V2000\n 3.9023 1.5078 0.0886 N 0 0 0 0 0 0 0 0 0 0 0 0\n 3.1737 0.2265 0.0882 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.2105 0.4872 -0.7712 N 0 0 0 0 0 0 0 0 0 0 0 0\n 1.5364 -0.6716 -0.7579 C ... |
CHEMBL1743260::en1_A2:S | CHEMBL1743260 | 1 | 2 | 9,662 | [
"\n RDKit 3D\n\n 60 64 0 0 0 0 0 0 0 0999 V2000\n 7.7765 -0.9467 1.5427 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.4907 -1.1554 0.9869 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.7879 0.4234 1.1190 C 0 0 1 0 0 0 0 0 0 0 0 0\n 5.5591 0.6145 2.4644 O ... |
CHEMBL1743260::en0_A2:R | CHEMBL1743260 | 0 | 2 | 9,664 | [
"\n RDKit 3D\n\n 60 64 0 0 0 0 0 0 0 0999 V2000\n -8.1910 -0.7541 0.2547 C 0 0 0 0 0 0 0 0 0 0 0 0\n -6.5926 -1.0845 0.2189 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.9287 0.3402 -0.5290 C 0 0 2 0 0 0 0 0 0 0 0 0\n -6.0177 1.4705 0.2266 O ... |
CHEMBL1742402::en0_A10:R;A12:S;A15:R | CHEMBL1742402 | 0 | 2 | 9,666 | [
"\n RDKit 3D\n\n 43 45 0 0 0 0 0 0 0 0999 V2000\n -6.0987 2.0291 -0.2816 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.8853 0.8593 0.0024 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.1007 -0.2270 0.3873 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.9929 -1.1959 0.5245 C ... |
CHEMBL1744042::en1_A10:R | CHEMBL1744042 | 1 | 2 | 9,668 | [
"\n RDKit 3D\n\n 30 31 0 0 0 0 0 0 0 0999 V2000\n 3.7786 -0.2514 1.5602 N 0 0 0 0 0 0 0 0 0 0 0 0\n 3.0711 -0.0927 0.6191 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.9311 -0.3707 0.4903 N 0 0 0 0 0 0 0 0 0 0 0 0\n 1.3153 0.0517 -0.5722 C ... |
CHEMBL1742483::en0_A2:S;A9:S;A17:R | CHEMBL1742483 | 0 | 4 | 9,670 | [
"\n RDKit 3D\n\n 55 54 0 0 0 0 0 0 0 0999 V2000\n -10.9014 0.3669 0.8964 C 0 0 0 0 0 0 0 0 0 0 0 0\n -9.3252 0.0887 0.6834 C 0 0 0 0 0 0 0 0 0 0 0 0\n -8.5737 1.6036 1.0599 C 0 0 2 0 0 0 0 0 0 0 0 0\n -9.0688 2.6867 0.4075 O ... |
CHEMBL1742483::en1_A2:R;A9:S;A17:R | CHEMBL1742483 | 1 | 4 | 9,674 | [
"\n RDKit 3D\n\n 55 54 0 0 0 0 0 0 0 0999 V2000\n 7.7606 0.4483 1.6342 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.9752 -0.8105 2.3969 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.5165 -0.1860 2.4284 C 0 0 1 0 0 0 0 0 0 0 0 0\n 5.4107 0.9721 3.1571 O ... |
CHEMBL1742483::en2_A2:S;A9:R;A17:R | CHEMBL1742483 | 2 | 5 | 9,678 | [
"\n RDKit 3D\n\n 55 54 0 0 0 0 0 0 0 0999 V2000\n -11.1628 0.5322 0.1293 C 0 0 0 0 0 0 0 0 0 0 0 0\n -9.5990 -0.0283 0.1245 C 0 0 0 0 0 0 0 0 0 0 0 0\n -8.7137 1.4181 -0.2083 C 0 0 2 0 0 0 0 0 0 0 0 0\n -9.0526 1.9965 -1.4183 O ... |
CHEMBL1742431::en0_A5:S;A15:R;A17:S;A20:R | CHEMBL1742431 | 0 | 3 | 9,683 | [
"\n RDKit 3D\n\n 51 53 0 0 0 0 0 0 0 0999 V2000\n 5.9570 -0.3622 0.9291 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.0297 -0.0772 -0.0049 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.7697 0.5321 -1.3013 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.4392 1.2647 0.5196 N ... |
CHEMBL1743::en1_A7:S;A26:R | CHEMBL1743 | 1 | 3 | 9,686 | [
"\n RDKit 3D\n\n 51 54 0 0 0 0 0 0 0 0999 V2000\n -8.4707 -1.4984 -1.4818 C 0 0 0 0 0 0 0 0 0 0 0 0\n -7.4410 -0.8994 -0.6771 O 0 0 0 0 0 0 0 0 0 0 0 0\n -6.1632 -1.2321 -0.7917 N 0 0 0 0 0 0 0 0 0 0 0 0\n -5.0633 -0.6559 -0.3255 C ... |
CHEMBL1732::en2_A3:R;A7:S;A10:R;A12:S;A19:S;A31:R;A42:S | CHEMBL1732 | 2 | 5 | 9,689 | [
"\n RDKit 3D\n\n 80 87 0 0 0 0 0 0 0 0999 V2000\n 3.1883 -2.2049 0.9196 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.3277 -1.0672 1.5720 N 0 0 0 0 0 0 0 0 0 0 0 0\n 2.1065 -0.3759 2.1037 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.3616 0.4920 1.1549 C ... |
CHEMBL1742402::en1_A10:S;A12:S;A15:R | CHEMBL1742402 | 1 | 2 | 9,694 | [
"\n RDKit 3D\n\n 43 45 0 0 0 0 0 0 0 0999 V2000\n -0.3351 -3.4348 3.7604 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.1509 -2.5485 3.3582 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.4019 -2.1611 3.9225 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.1596 -1.1750 3.5023 C ... |
CHEMBL1743::en0_A7:R;A26:R | CHEMBL1743 | 0 | 4 | 9,696 | [
"\n RDKit 3D\n\n 51 54 0 0 0 0 0 0 0 0999 V2000\n -8.0310 -2.0373 1.5396 C 0 0 0 0 0 0 0 0 0 0 0 0\n -6.8327 -1.8023 0.8758 O 0 0 0 0 0 0 0 0 0 0 0 0\n -5.7123 -1.4175 1.6805 N 0 0 0 0 0 0 0 0 0 0 0 0\n -4.5409 -0.9926 1.1973 C ... |
CHEMBL1743::en4_A7:R;A26:R | CHEMBL1743 | 4 | 3 | 9,700 | [
"\n RDKit 3D\n\n 51 54 0 0 0 0 0 0 0 0999 V2000\n 7.2572 -1.2596 2.6568 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.9658 -1.5283 2.4593 O 0 0 0 0 0 0 0 0 0 0 0 0\n 5.7048 -0.5817 1.3422 N 0 0 0 0 0 0 0 0 0 0 0 0\n 4.5860 -0.6083 0.9018 C ... |
CHEMBL1743::en2_A7:R;A26:S | CHEMBL1743 | 2 | 3 | 9,703 | [
"\n RDKit 3D\n\n 51 54 0 0 0 0 0 0 0 0999 V2000\n -7.0927 2.6144 0.6634 C 0 0 0 0 0 0 0 0 0 0 0 0\n -6.5233 1.1965 0.2455 O 0 0 0 0 0 0 0 0 0 0 0 0\n -5.1273 1.3905 0.2540 N 0 0 0 0 0 0 0 0 0 0 0 0\n -4.4206 0.3256 -0.2039 C ... |
CHEMBL1742483::en4_A2:S;A9:S;A17:S | CHEMBL1742483 | 4 | 5 | 9,706 | [
"\n RDKit 3D\n\n 55 54 0 0 0 0 0 0 0 0999 V2000\n -9.5611 0.7425 -1.5045 C 0 0 0 0 0 0 0 0 0 0 0 0\n -8.6075 -0.3864 -2.2373 C 0 0 0 0 0 0 0 0 0 0 0 0\n -7.8527 -1.2247 -1.3893 C 0 0 2 0 0 0 0 0 0 0 0 0\n -8.7559 -2.1203 -0.8511 O ... |
CHEMBL1697756::en1_A2:S;A6:S;A7:S;A12:S;A15:R;A17:S;A20:R;A24:S;A25:R;A29:S;A30:S;A31:R;A33:S;A37:R;A38:S;A39:R;A40:S;A41:R;A43:R | CHEMBL1697756 | 1 | 2 | 9,711 | [
"\n RDKit 3D\n\n 99110 0 0 0 0 0 0 0 0999 V2000\n -5.9346 1.4442 0.0845 C 0 0 0 0 0 3 0 0 0 0 0 0\n -4.5363 1.6182 0.0579 C 0 0 0 0 0 3 0 0 0 0 0 0\n -3.3838 1.1926 -0.6886 C 0 0 2 0 0 0 0 0 0 0 0 0\n -2.2731 2.1172 -0.8829 O ... |
CHEMBL175::en1_A8:R | CHEMBL175 | 1 | 1 | 9,713 | [
"\n RDKit 3D\n\n 33 33 0 0 0 0 0 0 0 0999 V2000\n 4.4481 0.1418 -0.3461 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.0525 0.0622 0.1006 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.8217 -0.0291 1.5426 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.3606 -0.7134 -0.8315 C ... |
CHEMBL1732::en0_A3:R;A7:R;A10:R;A12:S;A19:S;A31:R;A42:S | CHEMBL1732 | 0 | 6 | 9,714 | [
"\n RDKit 3D\n\n 80 87 0 0 0 0 0 0 0 0999 V2000\n 2.0022 -0.6355 -2.6506 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.1189 0.2559 -1.5951 N 0 0 0 0 0 0 0 0 0 0 0 0\n 1.3039 0.2525 -0.4480 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.9788 -0.7607 0.5910 C ... |
CHEMBL1732::en4_A3:R;A7:R;A10:S;A12:S;A19:S;A31:R;A42:S | CHEMBL1732 | 4 | 3 | 9,720 | [
"\n RDKit 3D\n\n 80 87 0 0 0 0 0 0 0 0999 V2000\n 4.3009 2.8852 -1.2542 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.0091 1.3697 -0.7079 N 0 0 0 0 0 0 0 0 0 0 0 0\n 2.6488 1.5543 -0.3013 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.2693 0.0794 0.0047 C ... |
CHEMBL1743::en3_A7:S;A26:S | CHEMBL1743 | 3 | 3 | 9,723 | [
"\n RDKit 3D\n\n 51 54 0 0 0 0 0 0 0 0999 V2000\n 7.7174 -1.4454 -2.4014 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.7281 -1.5750 -1.3758 O 0 0 0 0 0 0 0 0 0 0 0 0\n 5.6701 -0.7730 -1.9704 N 0 0 0 0 0 0 0 0 0 0 0 0\n 4.6375 -0.7754 -1.3579 C ... |
CHEMBL175::en0_A8:S | CHEMBL175 | 0 | 1 | 9,726 | [
"\n RDKit 3D\n\n 33 33 0 0 0 0 0 0 0 0999 V2000\n -3.4196 -1.0417 0.5896 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.4449 0.2213 0.2667 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.5609 0.5453 -1.2574 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.1325 1.2302 0.7521 C ... |
CHEMBL1732::en3_A3:S;A7:S;A10:R;A12:S;A19:S;A31:R;A42:S | CHEMBL1732 | 3 | 4 | 9,727 | [
"\n RDKit 3D\n\n 80 87 0 0 0 0 0 0 0 0999 V2000\n -2.5219 0.8384 2.4430 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.4693 1.3326 1.8097 N 0 0 0 0 0 0 0 0 0 0 0 0\n -2.9597 2.6775 1.0488 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.1886 2.2939 -0.3031 C ... |
CHEMBL1742483::en3_A2:R;A9:R;A17:R | CHEMBL1742483 | 3 | 5 | 9,731 | [
"\n RDKit 3D\n\n 55 54 0 0 0 0 0 0 0 0999 V2000\n 7.7951 2.1492 1.4810 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.6668 1.4665 2.3621 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.2977 0.2316 2.0208 C 0 0 1 0 0 0 0 0 0 0 0 0\n 5.3447 -0.2457 2.8709 O ... |
CHEMBL1742466::en1_A5:S;A18:R | CHEMBL1742466 | 1 | 10 | 9,736 | [
"\n RDKit 3D\n\n 75 77 0 0 0 0 0 0 0 0999 V2000\n 8.8774 2.5794 -0.3518 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.6973 1.2333 -0.9365 C 0 0 0 0 0 0 0 0 0 0 0 0\n 10.2359 1.8704 -2.3257 C 0 0 0 0 0 0 0 0 0 0 0 0\n 10.8790 0.9854 -0.1183 O ... |
CHEMBL1732::en1_A3:S;A7:R;A10:R;A12:S;A19:S;A31:R;A42:S | CHEMBL1732 | 1 | 5 | 9,746 | [
"\n RDKit 3D\n\n 80 87 0 0 0 0 0 0 0 0999 V2000\n 3.3683 -3.1128 1.0395 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.7864 -2.1902 0.5140 N 0 0 0 0 0 0 0 0 0 0 0 0\n 2.1529 -2.3602 -0.7292 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.3119 -1.2889 -1.2405 C ... |
CHEMBL1750::en0_A11:R;A13:R;A16:S;A18:S | CHEMBL1750 | 0 | 2 | 9,751 | [
"\n RDKit 3D\n\n 31 33 0 0 0 0 0 0 0 0999 V2000\n 4.5146 -0.1736 0.2647 N 0 0 0 0 0 0 0 0 0 0 0 0\n 3.2949 -0.6059 0.2185 C 0 0 0 0 0 3 0 0 0 0 0 0\n 2.8674 -1.6266 0.4308 N 0 0 0 0 0 0 0 0 0 0 0 0\n 1.6693 -1.9100 0.2684 C ... |
CHEMBL1750::en2_A11:R;A13:S;A16:S;A18:S | CHEMBL1750 | 2 | 2 | 9,753 | [
"\n RDKit 3D\n\n 31 33 0 0 0 0 0 0 0 0999 V2000\n 5.1053 0.2638 0.8835 N 0 0 0 0 0 0 0 0 0 0 0 0\n 4.1095 -0.3717 0.3342 C 0 0 0 0 0 3 0 0 0 0 0 0\n 4.2888 -1.1486 -0.5566 N 0 0 0 0 0 0 0 0 0 0 0 0\n 3.3173 -1.6216 -1.2185 C ... |
CHEMBL1750::en1_A11:S;A13:R;A16:S;A18:S | CHEMBL1750 | 1 | 2 | 9,755 | [
"\n RDKit 3D\n\n 31 33 0 0 0 0 0 0 0 0999 V2000\n 5.0328 -0.1867 1.2134 N 0 0 0 0 0 0 0 0 0 0 0 0\n 4.0448 -0.5479 0.5379 C 0 0 0 0 0 3 0 0 0 0 0 0\n 4.2359 -0.9502 -0.6443 N 0 0 0 0 0 0 0 0 0 0 0 0\n 3.2747 -1.1570 -1.4339 C ... |
CHEMBL1750::en3_A11:S;A13:S;A16:S;A18:S | CHEMBL1750 | 3 | 2 | 9,757 | [
"\n RDKit 3D\n\n 31 33 0 0 0 0 0 0 0 0999 V2000\n 4.9025 1.0128 1.2203 N 0 0 0 0 0 0 0 0 0 0 0 0\n 4.0906 0.3006 0.4779 C 0 0 0 0 0 3 0 0 0 0 0 0\n 4.5642 -0.0627 -0.6497 N 0 0 0 0 0 0 0 0 0 0 0 0\n 3.7759 -0.5999 -1.5070 C ... |
CHEMBL1750::en4_A11:R;A13:R;A16:R;A18:S | CHEMBL1750 | 4 | 2 | 9,759 | [
"\n RDKit 3D\n\n 31 33 0 0 0 0 0 0 0 0999 V2000\n -4.9518 0.5576 -0.8224 N 0 0 0 0 0 0 0 0 0 0 0 0\n -3.5294 0.4118 -0.6387 C 0 0 0 0 0 3 0 0 0 0 0 0\n -2.8526 1.5581 -1.3465 N 0 0 0 0 0 0 0 0 0 0 0 0\n -1.4541 1.5753 -1.2740 C ... |
CHEMBL1742466::en0_A5:R;A18:R | CHEMBL1742466 | 0 | 11 | 9,761 | [
"\n RDKit 3D\n\n 75 77 0 0 0 0 0 0 0 0999 V2000\n 8.1788 0.2032 1.0039 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.8459 -0.7578 -0.0811 C 0 0 0 0 0 0 0 0 0 0 0 0\n 10.3854 -0.7527 0.0723 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.6669 0.1351 -1.2779 O ... |
CHEMBL1742466::en3_A5:S;A18:S | CHEMBL1742466 | 3 | 12 | 9,772 | [
"\n RDKit 3D\n\n 75 77 0 0 0 0 0 0 0 0999 V2000\n 8.2466 -2.6079 1.1096 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.1546 -2.7272 2.1934 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.6048 -2.9287 3.5942 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.2094 -3.3867 1.7392 O ... |
CHEMBL1757::en0_A1:S;A3:R | CHEMBL1757 | 0 | 2 | 9,784 | [
"\n RDKit 3D\n\n 15 15 0 0 0 0 0 0 0 0999 V2000\n 1.5865 -0.4003 0.0739 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.0472 0.5930 -0.4903 C 0 0 2 0 0 0 0 0 0 0 0 0\n 0.3728 1.7343 0.2812 O 0 0 0 0 0 0 0 0 0 0 0 0\n -0.2896 0.9254 -0.6220 C ... |
CHEMBL1741040::en2_A4:S;A8:R;A26:S;A36:R;A41:S | CHEMBL1741040 | 2 | 6 | 9,786 | [
"\n RDKit 3D\n\n 97 99 0 0 0 0 0 0 0 0999 V2000\n 6.6955 -4.2507 1.3120 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.6560 -3.4720 1.1012 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.5987 -3.9165 0.2508 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.4322 -3.0929 0.0849 C ... |
CHEMBL1757::en2_A1:S;A3:S | CHEMBL1757 | 2 | 1 | 9,792 | [
"\n RDKit 3D\n\n 15 15 0 0 0 0 0 0 0 0999 V2000\n -2.6730 0.0607 -0.0166 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.1479 0.2031 -0.2066 C 0 0 2 0 0 0 0 0 0 0 0 0\n -0.5100 -0.1769 -1.3161 O 0 0 0 0 0 0 0 0 0 0 0 0\n 0.0231 -0.6200 -0.0624 C ... |
CHEMBL1742466::en2_A5:R;A18:S | CHEMBL1742466 | 2 | 11 | 9,793 | [
"\n RDKit 3D\n\n 75 77 0 0 0 0 0 0 0 0999 V2000\n -10.0203 -0.3705 -1.9997 C 0 0 0 0 0 0 0 0 0 0 0 0\n -8.7628 -0.4275 -0.9257 C 0 0 0 0 0 0 0 0 0 0 0 0\n -8.7467 1.1599 -0.2411 C 0 0 0 0 0 0 0 0 0 0 0 0\n -8.7054 -1.3021 0.0072 O ... |
CHEMBL1757::en1_A1:R;A3:R | CHEMBL1757 | 1 | 1 | 9,804 | [
"\n RDKit 3D\n\n 15 15 0 0 0 0 0 0 0 0999 V2000\n -2.5650 -0.3532 -0.1771 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.0613 -0.1391 -0.3701 C 0 0 1 0 0 0 0 0 0 0 0 0\n -0.6524 1.3958 -0.1038 O 0 0 0 0 0 0 0 0 0 0 0 0\n -0.0085 0.3568 0.6976 C ... |
CHEMBL1741040::en3_A4:R;A8:R;A26:S;A36:R;A41:S | CHEMBL1741040 | 3 | 7 | 9,805 | [
"\n RDKit 3D\n\n 97 99 0 0 0 0 0 0 0 0999 V2000\n -6.3472 3.4539 3.5193 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.8147 3.6830 2.2294 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.2657 3.9304 2.0617 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.4758 2.5513 2.2478 C ... |
CHEMBL1743323::en1_A2:R;A5:S;A7:R;A8:S;A15:S;A24:R;A28:S | CHEMBL1743323 | 1 | 1 | 9,812 | [
"\n RDKit 3D\n\n 65 70 0 0 0 0 0 0 0 0999 V2000\n 0.8058 -3.1528 -1.9101 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.3095 -2.2079 -1.0973 O 0 0 0 0 0 0 0 0 0 0 0 0\n 0.4885 -0.8694 -1.0175 C 0 0 2 0 0 0 0 0 0 0 0 0\n 0.7918 0.0141 -2.2419 C ... |
CHEMBL1757::en3_A1:R;A3:S | CHEMBL1757 | 3 | 2 | 9,813 | [
"\n RDKit 3D\n\n 15 15 0 0 0 0 0 0 0 0999 V2000\n 1.6453 0.4380 0.6169 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.2178 -0.6613 -0.3641 C 0 0 1 0 0 0 0 0 0 0 0 0\n 0.4529 -1.5405 -0.0180 O 0 0 0 0 0 0 0 0 0 0 0 0\n -0.0904 -0.5323 -0.7136 C ... |
CHEMBL1756::en0_A1:S;A4:S;A23:S;A24:S;A27:S | CHEMBL1756 | 0 | 2 | 9,815 | [
"\n RDKit 3D\n\n 65 68 0 0 0 0 0 0 0 0999 V2000\n -3.8633 -0.0472 1.8810 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.9786 -0.0034 0.4889 C 0 0 2 0 0 0 0 0 0 0 0 0\n -3.3491 -0.9286 -0.3275 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.7358 -0.8616 -0.3473 C ... |
CHEMBL1756::en1_A1:R;A4:S;A23:S;A24:S;A27:S | CHEMBL1756 | 1 | 2 | 9,817 | [
"\n RDKit 3D\n\n 65 68 0 0 0 0 0 0 0 0999 V2000\n 4.0953 1.2523 -1.7883 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.8961 0.1068 -0.5189 C 0 0 1 0 0 0 0 0 0 0 0 0\n 3.2697 1.0981 0.6185 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.8998 1.4531 0.3333 C ... |
CHEMBL1743263::en3_A4:S;A11:S;A12:S;A15:R;A19:R;A21:R;A32:S | CHEMBL1743263 | 3 | 3 | 9,819 | [
"\n RDKit 3D\n\n 85 91 0 0 0 0 0 0 0 0999 V2000\n 4.3637 -1.3627 3.3608 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.9113 -2.4219 2.2908 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.4416 -2.0467 2.0592 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.2164 -1.9754 1.0035 C ... |
CHEMBL175633::en1_A21:S;A24:R | CHEMBL175633 | 1 | 6 | 9,822 | [
"\n RDKit 3D\n\n 87 93 0 0 0 0 0 0 0 0999 V2000\n 11.8575 2.2349 0.8700 C 0 0 0 0 0 0 0 0 0 0 0 0\n 11.6343 0.8110 0.1154 C 0 0 0 0 0 0 0 0 0 0 0 0\n 12.6989 0.8586 -1.0025 C 0 0 0 0 0 0 0 0 0 0 0 0\n 10.4109 1.0386 -0.4339 N ... |
CHEMBL1756::en3_A1:R;A4:R;A23:S;A24:S;A27:S | CHEMBL1756 | 3 | 2 | 9,828 | [
"\n RDKit 3D\n\n 65 68 0 0 0 0 0 0 0 0999 V2000\n -5.3018 -0.5025 2.1371 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.2390 -0.4501 1.0872 C 0 0 1 0 0 0 0 0 0 0 0 0\n -3.3103 0.9470 1.4496 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.0781 1.1612 0.4676 C ... |
CHEMBL1756::en2_A1:S;A4:R;A23:S;A24:S;A27:S | CHEMBL1756 | 2 | 3 | 9,830 | [
"\n RDKit 3D\n\n 65 68 0 0 0 0 0 0 0 0999 V2000\n -4.1534 -0.7711 1.4542 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.0018 -0.5407 0.0908 C 0 0 2 0 0 0 0 0 0 0 0 0\n -3.3230 -1.4205 -0.7730 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.7844 -1.1193 -1.1555 C ... |
CHEMBL1741040::en0_A4:S;A8:S;A26:S;A36:R;A41:S | CHEMBL1741040 | 0 | 9 | 9,833 | [
"\n RDKit 3D\n\n 97 99 0 0 0 0 0 0 0 0999 V2000\n -8.0373 -4.5790 -2.8750 C 0 0 0 0 0 0 0 0 0 0 0 0\n -7.0329 -4.1954 -1.7015 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.8902 -3.1280 -2.3144 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.8855 -2.5913 -1.2435 C ... |
CHEMBL175247::en2_A11:R;A13:R;A17:R;A27:S | CHEMBL175247 | 2 | 8 | 9,842 | [
"\n RDKit 3D\n\n 88 88 0 0 0 0 0 0 0 0999 V2000\n 9.6408 2.9326 0.2116 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.4212 1.3577 -0.2605 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.0632 1.0590 0.1180 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.0039 0.7516 1.6114 C ... |
CHEMBL175247::en0_A11:R;A13:S;A17:R;A27:S | CHEMBL175247 | 0 | 9 | 9,850 | [
"\n RDKit 3D\n\n 88 88 0 0 0 0 0 0 0 0999 V2000\n 9.7708 0.2048 1.1279 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.4233 0.5206 1.2330 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.4801 -0.3103 0.6897 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.0967 0.0692 0.7923 C ... |
CHEMBL1743263::en0_A4:R;A11:R;A12:S;A15:R;A19:R;A21:R;A32:S | CHEMBL1743263 | 0 | 3 | 9,859 | [
"\n RDKit 3D\n\n 85 91 0 0 0 0 0 0 0 0999 V2000\n -5.1251 -0.4084 3.7331 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.1776 0.3002 2.6148 C 0 0 0 0 0 0 0 0 0 0 0 0\n -6.6245 0.7454 2.2917 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.3231 -0.1302 1.4017 C ... |
CHEMBL1756::en4_A1:S;A4:S;A23:R;A24:S;A27:S | CHEMBL1756 | 4 | 2 | 9,862 | [
"\n RDKit 3D\n\n 65 68 0 0 0 0 0 0 0 0999 V2000\n 3.3246 0.0933 -2.0258 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.7015 -0.4250 -0.4527 C 0 0 2 0 0 0 0 0 0 0 0 0\n 3.1287 -1.5526 -0.0676 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.6849 -1.4951 -0.0863 C ... |
CHEMBL175247::en4_A11:R;A13:S;A17:S;A27:S | CHEMBL175247 | 4 | 9 | 9,864 | [
"\n RDKit 3D\n\n 88 88 0 0 0 0 0 0 0 0999 V2000\n -8.3683 -3.5670 -0.6049 C 0 0 0 0 0 0 0 0 0 0 0 0\n -9.1282 -2.4971 -0.4752 C 0 0 0 0 0 0 0 0 0 0 0 0\n -8.2998 -1.0346 -0.0951 C 0 0 0 0 0 0 0 0 0 0 0 0\n -7.7576 -1.0807 1.3587 C ... |
CHEMBL1741040::en1_A4:R;A8:S;A26:S;A36:R;A41:S | CHEMBL1741040 | 1 | 10 | 9,873 | [
"\n RDKit 3D\n\n 97 99 0 0 0 0 0 0 0 0999 V2000\n 0.8328 -5.7877 -1.5888 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.0485 -5.1059 -2.0105 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.5800 -3.6659 -2.7859 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.9240 -2.6643 -1.9475 C ... |
CHEMBL1697756::en0_A7:R;A10:S;A12:R;A14:S;A15:S;A20:R;A24:S;A25:S;A31:R;A32:S;A33:S;A34:S;A39:R;A43:R | CHEMBL1697756 | 0 | 20 | 9,883 | [
"\n RDKit 3D\n\n 99105 0 0 0 0 0 0 0 0999 V2000\n -6.8972 1.5917 -0.9294 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.5792 1.9930 -1.1914 C 0 0 0 0 0 2 0 0 0 0 0 0\n -4.3882 1.7787 -0.7746 C 0 0 0 0 0 3 0 0 0 0 0 0\n -2.0008 2.7946 -2.5474 O ... |
CHEMBL1764::en1_A10:S | CHEMBL1764 | 1 | 2 | 9,903 | [
"\n RDKit 3D\n\n 47 49 0 0 0 0 0 0 0 0999 V2000\n 2.7032 4.6058 -0.3562 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.9056 3.3562 0.0433 O 0 0 0 0 0 0 0 0 0 0 0 0\n 2.4053 2.2940 -0.0592 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.7786 1.9062 -0.4245 C ... |
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