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 |
|---|---|---|---|---|---|
CHEMBL1200666::en0_A9:R;A11:S;A12:R;A16:R;A23:R;A25:S;A28:S | CHEMBL1200666 | 0 | 2 | 2,149 | [
"\n RDKit 3D\n\n 70 73 0 0 0 0 0 0 0 0999 V2000\n 6.1326 -2.2937 -0.1358 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.0634 -1.4306 0.7522 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.9869 -0.2575 0.5857 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.8353 -0.7472 0.3026 C ... |
CHEMBL1200666::en1_A9:S;A11:S;A12:R;A16:R;A23:R;A25:S;A28:S | CHEMBL1200666 | 1 | 2 | 2,151 | [
"\n RDKit 3D\n\n 70 73 0 0 0 0 0 0 0 0999 V2000\n 6.7215 -0.9694 0.9234 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.2642 -0.0598 0.5243 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.8746 0.4805 0.6685 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.0319 -0.5372 0.6694 C ... |
CHEMBL1200622::en1_A1:S;A4:S;A10:S;A13:R;A19:S;A22:R;A28:R | CHEMBL1200622 | 1 | 2 | 2,153 | [
"\n RDKit 3D\n\n 74 76 0 0 0 0 0 0 0 0999 V2000\n -3.5504 -0.9930 -2.8087 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.8638 -0.1344 -1.7756 C 0 0 1 0 0 0 0 0 0 0 0 0\n -3.8848 0.7691 -0.9565 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.9204 0.1740 -0.5247 C ... |
CHEMBL1199324::en0_A1:S;A3:S;A19:R | CHEMBL1199324 | 0 | 6 | 2,155 | [
"\n RDKit 3D\n\n 63 66 0 0 0 0 0 0 0 0999 V2000\n 2.3176 -1.8969 -2.0755 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.2948 -1.9100 -0.4552 C 0 0 2 0 0 0 0 0 0 0 0 0\n 1.3308 -0.7255 -0.1348 O 0 0 0 0 0 0 0 0 0 0 0 0\n 0.1340 -1.2306 0.0705 C ... |
CHEMBL1200622::en3_A1:S;A4:R;A10:S;A13:R;A19:S;A22:R;A28:R | CHEMBL1200622 | 3 | 1 | 2,161 | [
"\n RDKit 3D\n\n 74 76 0 0 0 0 0 0 0 0999 V2000\n -3.5230 -2.8217 -1.2017 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.0828 -1.6755 -1.7269 C 0 0 1 0 0 0 0 0 0 0 0 0\n -3.9010 -0.3297 -1.2018 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.7428 -0.4158 -0.2583 C ... |
CHEMBL1200666::en2_A9:R;A11:R;A12:R;A16:R;A23:R;A25:S;A28:S | CHEMBL1200666 | 2 | 3 | 2,162 | [
"\n RDKit 3D\n\n 70 73 0 0 0 0 0 0 0 0999 V2000\n 6.5437 1.5882 -0.0479 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.2245 0.1639 0.3765 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.9328 -0.1704 0.0707 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.9265 0.5802 -0.0072 C ... |
CHEMBL1200774::en4_A1:R;A8:R;A11:R;A12:S;A13:R;A16:R;A18:R;A21:R | CHEMBL1200774 | 4 | 1 | 2,165 | [
"\n RDKit 3D\n\n 54 57 0 0 0 0 0 0 0 0999 V2000\n -2.9748 -0.3680 -1.8389 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.6900 -0.1996 -0.2500 C 0 0 2 0 0 0 0 0 0 0 0 0\n -3.6634 -0.7553 0.5233 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.5535 -0.2504 1.2468 C ... |
CHEMBL1200666::en4_A9:R;A11:S;A12:S;A16:R;A23:R;A25:S;A28:S | CHEMBL1200666 | 4 | 2 | 2,166 | [
"\n RDKit 3D\n\n 70 73 0 0 0 0 0 0 0 0999 V2000\n 5.8810 1.6973 -0.3550 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.6754 0.3613 0.3692 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.6064 -0.3068 -0.0421 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.4908 0.1754 -0.3683 C ... |
CHEMBL1200622::en0_A1:R;A4:S;A10:S;A13:R;A19:S;A22:R;A28:R | CHEMBL1200622 | 0 | 2 | 2,168 | [
"\n RDKit 3D\n\n 74 76 0 0 0 0 0 0 0 0999 V2000\n -3.6495 1.9631 -0.1649 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.9092 0.3982 -0.2958 C 0 0 2 0 0 0 0 0 0 0 0 0\n -3.8008 -0.4224 0.2791 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.6667 -1.0874 -0.3973 C ... |
CHEMBL1200656::en1_A1:S;A11:R;A13:R;A15:S;A17:S;A19:S;A21:S;A24:R;A26:S;A29:S;A32:S;A34:S;A41:S;A43:R | CHEMBL1200656 | 1 | 2 | 2,170 | [
"\n RDKit 3D\n\n 94 97 0 0 0 0 0 0 0 0999 V2000\n 7.8741 3.6851 -0.0725 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.4493 3.3874 -0.1564 C 0 0 1 0 0 0 0 0 0 0 0 0\n 6.0258 4.4260 -1.3646 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.6771 4.3403 -1.8049 C ... |
CHEMBL1200622::en4_A1:R;A4:S;A10:R;A13:R;A19:S;A22:R;A28:R | CHEMBL1200622 | 4 | 1 | 2,172 | [
"\n RDKit 3D\n\n 74 76 0 0 0 0 0 0 0 0999 V2000\n 2.2816 -0.7974 2.5188 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.2337 -1.6202 1.2323 C 0 0 2 0 0 0 0 0 0 0 0 0\n 3.4909 -1.1960 0.3920 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.5074 -0.3049 0.5555 C ... |
CHEMBL1200645::en3_A5:S;A12:S;A14:R;A16:R;A19:S;A22:R;A23:R;A25:S;A27:S;A32:R | CHEMBL1200645 | 3 | 3 | 2,173 | [
"\n RDKit 3D\n\n 79 85 0 0 0 0 0 0 0 0999 V2000\n 5.2906 -4.3193 1.6007 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.9180 -3.4011 1.0347 O 0 0 0 0 0 0 0 0 0 0 0 0\n 5.0950 -2.2045 0.6129 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.7934 -2.2671 0.7354 C ... |
CHEMBL1200732::en0_A7:R;A15:R;A17:R;A18:S;A27:S;A29:S;A31:R;A34:R | CHEMBL1200732 | 0 | 1 | 2,176 | [
"\n RDKit 3D\n\n 71 76 0 0 0 0 0 0 0 0999 V2000\n -4.8498 2.9384 3.4542 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.6299 1.9316 2.3006 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.3955 1.3475 1.8861 O 0 0 0 0 0 0 0 0 0 0 0 0\n -3.3730 2.4167 1.6499 O ... |
CHEMBL1200666::en3_A9:S;A11:R;A12:R;A16:R;A23:R;A25:S;A28:S | CHEMBL1200666 | 3 | 2 | 2,177 | [
"\n RDKit 3D\n\n 70 73 0 0 0 0 0 0 0 0999 V2000\n -6.3180 -2.2773 -0.9010 C 0 0 0 0 0 0 0 0 0 0 0 0\n -6.2488 -1.2379 -0.3098 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.0723 -0.3690 0.3191 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.7297 -0.6149 -0.1133 C ... |
CHEMBL1200645::en0_A5:R;A12:R;A14:R;A16:R;A19:S;A22:R;A23:R;A25:S;A27:S;A32:R | CHEMBL1200645 | 0 | 2 | 2,179 | [
"\n RDKit 3D\n\n 79 85 0 0 0 0 0 0 0 0999 V2000\n 4.5204 2.8740 1.4584 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.4480 1.8358 0.8062 O 0 0 0 0 0 0 0 0 0 0 0 0\n 4.9594 0.8556 0.4005 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.7314 0.4148 0.5694 C ... |
CHEMBL1200732::en1_A7:S;A15:R;A17:R;A18:S;A27:S;A29:S;A31:R;A34:R | CHEMBL1200732 | 1 | 1 | 2,181 | [
"\n RDKit 3D\n\n 71 76 0 0 0 0 0 0 0 0999 V2000\n -4.8951 1.8100 4.0445 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.4230 0.8756 2.8993 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.8814 1.2516 1.8061 O 0 0 0 0 0 0 0 0 0 0 0 0\n -3.3369 0.1602 3.1347 O ... |
CHEMBL1200829::en4_A3:R;A6:R;A8:R;A10:S | CHEMBL1200829 | 4 | 1 | 2,182 | [
"\n RDKit 3D\n\n 22 22 0 0 0 0 0 0 0 0999 V2000\n -1.7400 -1.9580 1.6173 O 0 0 0 0 0 0 0 0 0 0 0 0\n -1.0414 -1.5163 0.9065 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.3072 -1.2071 0.8954 O 0 0 0 0 0 0 0 0 0 0 0 0\n 1.0089 -0.4406 -0.1072 C ... |
CHEMBL1200774::en0_A1:R;A8:R;A11:S;A12:S;A13:R;A16:R;A18:R;A21:R | CHEMBL1200774 | 0 | 1 | 2,183 | [
"\n RDKit 3D\n\n 54 57 0 0 0 0 0 0 0 0999 V2000\n -2.8212 1.1461 -1.7432 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.6939 0.0922 -0.3567 C 0 0 2 0 0 0 0 0 0 0 0 0\n -3.6546 -0.7836 -0.5766 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.6474 -1.0312 0.1753 C ... |
CHEMBL1200774::en1_A1:S;A8:R;A11:S;A12:S;A13:R;A16:R;A18:R;A21:R | CHEMBL1200774 | 1 | 1 | 2,184 | [
"\n RDKit 3D\n\n 54 57 0 0 0 0 0 0 0 0999 V2000\n 3.4017 -0.7621 0.8502 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.4848 0.0361 0.3264 C 0 0 1 0 0 0 0 0 0 0 0 0\n 2.5147 1.4380 1.2539 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.2623 2.5280 0.9912 C ... |
CHEMBL1200645::en1_A5:S;A12:R;A14:R;A16:R;A19:S;A22:R;A23:R;A25:S;A27:S;A32:R | CHEMBL1200645 | 1 | 4 | 2,185 | [
"\n RDKit 3D\n\n 79 85 0 0 0 0 0 0 0 0999 V2000\n 2.6421 -0.6352 3.1947 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.6142 -0.0498 2.5204 O 0 0 0 0 0 0 0 0 0 0 0 0\n 3.2433 0.4220 1.2125 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.4398 -0.3738 0.4841 C ... |
CHEMBL1200807::en2_A2:R;A6:S;A7:R;A17:R;A18:R;A21:S | CHEMBL1200807 | 2 | 1 | 2,189 | [
"\n RDKit 3D\n\n 53 56 0 0 0 0 0 0 0 0999 V2000\n -3.9945 -1.6241 -2.6331 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.7461 -1.1708 -1.5359 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.6858 -0.1441 -0.3259 C 0 0 2 0 0 0 0 0 0 0 0 0\n -4.5568 -0.6660 0.5948 O ... |
CHEMBL1200774::en2_A1:R;A8:S;A11:S;A12:S;A13:R;A16:R;A18:R;A21:R | CHEMBL1200774 | 2 | 1 | 2,190 | [
"\n RDKit 3D\n\n 54 57 0 0 0 0 0 0 0 0999 V2000\n -2.5019 0.3042 -2.5647 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.5618 -0.0065 -0.9334 C 0 0 2 0 0 0 0 0 0 0 0 0\n -3.6314 -0.7654 -0.7050 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.6220 -0.5749 0.0439 C ... |
CHEMBL1200829::en0_A3:R;A6:R;A8:S;A10:S | CHEMBL1200829 | 0 | 1 | 2,191 | [
"\n RDKit 3D\n\n 22 22 0 0 0 0 0 0 0 0999 V2000\n -0.5066 2.8441 -0.5585 O 0 0 0 0 0 0 0 0 0 0 0 0\n -0.2883 1.5755 0.0812 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.9411 1.2756 0.2821 O 0 0 0 0 0 0 0 0 0 0 0 0\n 1.2716 -0.1520 0.5261 C ... |
CHEMBL1200732::en4_A7:R;A15:R;A17:S;A18:S;A27:S;A29:S;A31:R;A34:R | CHEMBL1200732 | 4 | 1 | 2,192 | [
"\n RDKit 3D\n\n 71 76 0 0 0 0 0 0 0 0999 V2000\n -5.5480 3.7235 -1.2307 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.1689 2.9552 -0.6208 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.0367 3.4651 -1.0090 O 0 0 0 0 0 0 0 0 0 0 0 0\n -4.2741 2.2478 0.3578 O ... |
CHEMBL1094982::en2_A3:S;A4:R;A14:S;A24:S;A34:R;A44:R | CHEMBL1094982 | 2 | 1 | 2,193 | [
"\n RDKit 3D\n\n 90 96 0 0 0 0 0 0 0 0999 V2000\n 0.9716 2.7829 -1.2740 O 0 0 0 0 0 0 0 0 0 0 0 0\n 2.0945 2.2047 -0.6878 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.3356 1.1559 -0.2751 O 0 0 0 0 0 0 0 0 0 0 0 0\n 1.3135 0.2400 -0.2908 C ... |
CHEMBL1200732::en3_A7:S;A15:S;A17:R;A18:S;A27:S;A29:S;A31:R;A34:R | CHEMBL1200732 | 3 | 1 | 2,194 | [
"\n RDKit 3D\n\n 71 76 0 0 0 0 0 0 0 0999 V2000\n -4.1372 4.7560 -1.3872 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.0598 3.1971 -0.6497 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.9053 2.5968 -0.7575 O 0 0 0 0 0 0 0 0 0 0 0 0\n -2.8344 3.1817 0.0732 O ... |
CHEMBL1200829::en1_A3:S;A6:R;A8:S;A10:S | CHEMBL1200829 | 1 | 1 | 2,195 | [
"\n RDKit 3D\n\n 22 22 0 0 0 0 0 0 0 0999 V2000\n -1.1486 2.8096 1.0896 O 0 0 0 0 0 0 0 0 0 0 0 0\n -0.7799 1.5787 0.6506 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.4737 1.5479 0.2061 O 0 0 0 0 0 0 0 0 0 0 0 0\n 0.8417 0.2553 -0.4041 C ... |
CHEMBL1200807::en4_A2:R;A6:R;A7:S;A17:R;A18:R;A21:S | CHEMBL1200807 | 4 | 1 | 2,196 | [
"\n RDKit 3D\n\n 53 56 0 0 0 0 0 0 0 0999 V2000\n -5.1499 -0.5973 -2.3463 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.2983 -0.2360 -1.5094 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.3909 0.7586 -0.6520 C 0 0 2 0 0 0 0 0 0 0 0 0\n -4.1421 1.3485 0.3034 O ... |
CHEMBL1200732::en2_A7:R;A15:S;A17:R;A18:S;A27:S;A29:S;A31:R;A34:R | CHEMBL1200732 | 2 | 1 | 2,197 | [
"\n RDKit 3D\n\n 71 76 0 0 0 0 0 0 0 0999 V2000\n -4.5748 4.8216 1.8559 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.6581 3.3764 2.0301 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.4530 3.5469 2.2780 O 0 0 0 0 0 0 0 0 0 0 0 0\n -4.2876 2.4586 1.7948 O ... |
CHEMBL1200774::en3_A1:S;A8:S;A11:S;A12:S;A13:R;A16:R;A18:R;A21:R | CHEMBL1200774 | 3 | 1 | 2,198 | [
"\n RDKit 3D\n\n 54 57 0 0 0 0 0 0 0 0999 V2000\n -3.3394 -0.9832 1.9664 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.5993 -0.9210 0.6905 C 0 0 1 0 0 0 0 0 0 0 0 0\n -2.6244 -2.0305 -0.0100 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.4138 -2.3799 -0.9618 C ... |
CHEMBL1200829::en2_A3:R;A6:S;A8:S;A10:S | CHEMBL1200829 | 2 | 1 | 2,199 | [
"\n RDKit 3D\n\n 22 22 0 0 0 0 0 0 0 0999 V2000\n 0.4024 -2.8244 -1.0985 O 0 0 0 0 0 0 0 0 0 0 0 0\n 0.3503 -1.9917 -0.4107 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.8332 -1.4253 0.0302 O 0 0 0 0 0 0 0 0 0 0 0 0\n -1.1230 -0.1895 0.5225 C ... |
CHEMBL1200807::en3_A2:S;A6:S;A7:R;A17:R;A18:R;A21:S | CHEMBL1200807 | 3 | 1 | 2,200 | [
"\n RDKit 3D\n\n 53 56 0 0 0 0 0 0 0 0999 V2000\n -5.7016 -0.5080 -1.4409 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.5460 -0.1802 -1.2042 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.2351 0.7286 -1.1886 C 0 0 1 0 0 0 0 0 0 0 0 0\n -2.6931 0.8614 -2.5300 O ... |
CHEMBL1200807::en0_A2:R;A6:R;A7:R;A17:R;A18:R;A21:S | CHEMBL1200807 | 0 | 1 | 2,201 | [
"\n RDKit 3D\n\n 53 56 0 0 0 0 0 0 0 0999 V2000\n -3.4590 -2.5057 -2.1518 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.4034 -1.7936 -1.2688 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.5688 -0.5055 -0.3005 C 0 0 2 0 0 0 0 0 0 0 0 0\n -4.5316 -0.9024 0.5777 O ... |
CHEMBL1200807::en1_A2:S;A6:R;A7:R;A17:R;A18:R;A21:S | CHEMBL1200807 | 1 | 1 | 2,202 | [
"\n RDKit 3D\n\n 53 56 0 0 0 0 0 0 0 0999 V2000\n -5.6873 -0.9521 0.4951 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.5759 -0.8874 0.0355 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.3346 -0.5200 -0.7639 C 0 0 1 0 0 0 0 0 0 0 0 0\n -2.9282 -1.8291 -1.3254 O ... |
CHEMBL1200829::en3_A3:S;A6:S;A8:S;A10:S | CHEMBL1200829 | 3 | 1 | 2,203 | [
"\n RDKit 3D\n\n 22 22 0 0 0 0 0 0 0 0999 V2000\n -0.3978 2.8784 -1.3499 O 0 0 0 0 0 0 0 0 0 0 0 0\n -0.3342 1.5180 -0.9640 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.6027 0.9119 -1.5197 O 0 0 0 0 0 0 0 0 0 0 0 0\n 1.0181 -0.3773 -0.9469 C ... |
CHEMBL1200861::en0_A3:R;A5:S | CHEMBL1200861 | 0 | 1 | 2,204 | [
"\n RDKit 3D\n\n 16 15 0 0 0 0 0 0 0 0999 V2000\n -1.0172 -1.9160 0.0917 O 0 0 0 0 0 0 0 0 0 0 0 0\n -1.2424 -0.9603 0.2962 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.3522 -0.2405 -0.1942 O 0 0 0 0 0 0 0 0 0 0 0 0\n -0.2628 0.2850 0.9385 C ... |
CHEMBL1200861::en1_A3:S;A5:S | CHEMBL1200861 | 1 | 1 | 2,205 | [
"\n RDKit 3D\n\n 16 15 0 0 0 0 0 0 0 0999 V2000\n 2.4762 -0.6287 -0.5616 O 0 0 0 0 0 0 0 0 0 0 0 0\n 1.7368 0.0453 -0.4336 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.0296 1.5428 -0.2173 O 0 0 0 0 0 0 0 0 0 0 0 0\n 0.3699 -0.0548 -0.6530 C ... |
CHEMBL1200862::en0_A1:S | CHEMBL1200862 | 0 | 1 | 2,206 | [
"\n RDKit 3D\n\n 27 27 0 0 0 0 0 0 0 0999 V2000\n -2.1978 -0.8116 0.8831 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.9083 -0.1058 -0.2261 C 0 0 2 0 0 0 0 0 0 0 0 0\n -3.0820 0.0810 -1.0486 N 0 0 0 0 0 0 0 0 0 0 0 0\n -0.6211 -0.4207 -1.1198 C ... |
CHEMBL1200861::en2_A3:R;A5:R | CHEMBL1200861 | 2 | 2 | 2,207 | [
"\n RDKit 3D\n\n 16 15 0 0 0 0 0 0 0 0999 V2000\n 1.1204 1.4436 -1.2659 O 0 0 0 0 0 0 0 0 0 0 0 0\n 1.2290 0.3996 -0.3182 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.8450 0.7739 0.8686 O 0 0 0 0 0 0 0 0 0 0 0 0\n 0.6781 -0.7927 -0.4179 C ... |
CHEMBL1200862::en1_A1:R | CHEMBL1200862 | 1 | 2 | 2,209 | [
"\n RDKit 3D\n\n 27 27 0 0 0 0 0 0 0 0999 V2000\n -1.7955 1.2348 -0.8787 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.8416 -0.2567 0.0271 C 0 0 1 0 0 0 0 0 0 0 0 0\n -1.8126 -1.1580 -0.8943 N 0 0 0 0 0 0 0 0 0 0 0 0\n -0.6236 -0.1675 1.1302 C ... |
CHEMBL1200799::en1_A12:S;A13:S;A16:S;A30:R;A33:S | CHEMBL1200799 | 1 | 12 | 2,211 | [
"\n RDKit 3D\n\n 70 71 0 0 0 0 0 0 0 0999 V2000\n -7.7166 -0.1469 -2.9920 C 0 0 0 0 0 0 0 0 0 0 0 0\n -8.0564 -0.5095 -1.4363 C 0 0 0 0 0 0 0 0 0 0 0 0\n -9.0565 -1.4038 -1.2650 C 0 0 0 0 0 0 0 0 0 0 0 0\n -6.7582 -0.6439 -0.6938 O ... |
CHEMBL1200799::en0_A12:R;A13:S;A16:S;A30:R;A33:S | CHEMBL1200799 | 0 | 11 | 2,223 | [
"\n RDKit 3D\n\n 70 71 0 0 0 0 0 0 0 0999 V2000\n 7.3605 1.9977 2.1582 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.7654 0.4867 1.8970 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.3009 -0.0484 3.1184 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.7309 0.9279 1.0619 O ... |
CHEMBL1200845::en0_A4:R;A6:R;A7:S;A16:S;A18:S;A20:R;A23:S;A25:S | CHEMBL1200845 | 0 | 1 | 2,234 | [
"\n RDKit 3D\n\n 63 67 0 0 0 0 0 0 0 0999 V2000\n -5.3617 0.1141 1.4626 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.8291 0.4286 1.5518 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.6495 1.9005 2.3856 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.8093 -0.3819 1.9829 O ... |
CHEMBL1200645::en4_A5:R;A12:R;A14:S;A16:R;A19:S;A22:R;A23:R;A25:S;A27:S;A32:R | CHEMBL1200645 | 4 | 3 | 2,235 | [
"\n RDKit 3D\n\n 79 85 0 0 0 0 0 0 0 0999 V2000\n -1.1828 0.8567 2.8595 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.4502 0.8395 2.6247 O 0 0 0 0 0 0 0 0 0 0 0 0\n -2.8259 0.7777 1.3796 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.9425 0.1570 0.3989 C ... |
CHEMBL1200799::en2_A12:R;A13:R;A16:S;A30:R;A33:S | CHEMBL1200799 | 2 | 7 | 2,238 | [
"\n RDKit 3D\n\n 70 71 0 0 0 0 0 0 0 0999 V2000\n 9.3438 -0.1225 0.6142 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.1648 -0.7876 0.0164 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.3671 -0.6422 -1.5021 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.2435 0.3360 0.3320 O ... |
CHEMBL1200799::en3_A12:S;A13:R;A16:S;A30:R;A33:S | CHEMBL1200799 | 3 | 9 | 2,245 | [
"\n RDKit 3D\n\n 70 71 0 0 0 0 0 0 0 0999 V2000\n 8.4872 0.4096 0.5851 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.7898 -1.0377 1.0605 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.5751 -2.1007 0.7135 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.6654 -0.8146 0.3184 O ... |
CHEMBL1200645::en2_A5:R;A12:S;A14:R;A16:R;A19:S;A22:R;A23:R;A25:S;A27:S;A32:R | CHEMBL1200645 | 2 | 3 | 2,254 | [
"\n RDKit 3D\n\n 79 85 0 0 0 0 0 0 0 0999 V2000\n 1.5799 0.3559 4.2897 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.8795 0.2220 3.6699 O 0 0 0 0 0 0 0 0 0 0 0 0\n 2.7952 0.3667 2.2788 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.8228 -0.2235 1.5814 C ... |
CHEMBL1200848::en3_A8:S;A14:S;A15:R;A24:R;A26:R;A29:S | CHEMBL1200848 | 3 | 2 | 2,257 | [
"\n RDKit 3D\n\n 71 74 0 0 0 0 0 0 0 0999 V2000\n 6.7306 -0.6722 1.6398 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.4661 -0.2267 1.4578 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.3723 -1.0308 1.2683 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.6290 -2.0136 0.0733 C ... |
CHEMBL1199324::en2_A1:S;A3:R;A19:R | CHEMBL1199324 | 2 | 6 | 2,259 | [
"\n RDKit 3D\n\n 63 66 0 0 0 0 0 0 0 0999 V2000\n -2.9695 0.2622 3.1691 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.5870 -0.5618 1.9113 C 0 0 2 0 0 0 0 0 0 0 0 0\n -1.3021 0.1424 1.4447 O 0 0 0 0 0 0 0 0 0 0 0 0\n -0.4183 -0.8482 0.7882 C ... |
CHEMBL1200848::en2_A8:R;A14:S;A15:R;A24:R;A26:R;A29:S | CHEMBL1200848 | 2 | 2 | 2,265 | [
"\n RDKit 3D\n\n 71 74 0 0 0 0 0 0 0 0999 V2000\n 6.4068 -3.1707 -0.4038 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.7487 -2.3145 0.5113 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.1338 -1.0136 -0.3603 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.1174 -1.5451 -1.3042 C ... |
CHEMBL1200810::en2_A9:R;A11:R;A12:R;A16:R;A23:R;A25:S;A28:S | CHEMBL1200810 | 2 | 2 | 2,267 | [
"\n RDKit 3D\n\n 74 76 0 0 0 0 0 0 0 0999 V2000\n 6.0996 -1.9103 -2.3276 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.0417 -0.8348 -1.8769 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.2391 -0.1925 -0.7479 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.0735 -0.7061 -0.6153 C ... |
CHEMBL1200810::en1_A9:S;A11:S;A12:R;A16:R;A23:R;A25:S;A28:S | CHEMBL1200810 | 1 | 1 | 2,269 | [
"\n RDKit 3D\n\n 74 76 0 0 0 0 0 0 0 0999 V2000\n -7.4278 -0.3422 1.7055 C 0 0 0 0 0 0 0 0 0 0 0 0\n -6.9539 -0.2653 0.5649 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.5850 -0.3542 0.0551 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.4229 -0.2818 0.8548 C ... |
CHEMBL1200853::en3_A3:S;A6:S;A7:S;A16:R;A18:R;A21:S | CHEMBL1200853 | 3 | 1 | 2,270 | [
"\n RDKit 3D\n\n 51 54 0 0 0 0 0 0 0 0999 V2000\n -4.8446 0.3324 1.9240 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.5598 -0.0407 0.5440 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.1823 0.7539 -0.2730 O 0 0 0 0 0 0 0 0 0 0 0 0\n -3.3187 -0.8290 0.1620 C ... |
CHEMBL1200848::en0_A8:R;A14:R;A15:R;A24:R;A26:R;A29:S | CHEMBL1200848 | 0 | 2 | 2,271 | [
"\n RDKit 3D\n\n 71 74 0 0 0 0 0 0 0 0999 V2000\n 6.7410 -2.0834 -0.6499 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.3961 -1.6940 -1.8843 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.9364 -1.6695 -2.1829 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.0730 -1.0558 -1.1772 C ... |
CHEMBL1200848::en1_A8:S;A14:R;A15:R;A24:R;A26:R;A29:S | CHEMBL1200848 | 1 | 1 | 2,273 | [
"\n RDKit 3D\n\n 71 74 0 0 0 0 0 0 0 0999 V2000\n 8.3614 0.1265 1.6011 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.2171 0.3040 0.2463 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.8195 0.9919 -0.0403 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.8639 -0.1528 0.1058 C ... |
CHEMBL1200656::en4_A1:R;A11:R;A13:R;A15:S;A17:S;A19:R;A21:R;A24:S;A26:S;A29:S;A32:R;A34:S;A41:R;A43:S | CHEMBL1200656 | 4 | 2 | 2,274 | [
"\n RDKit 3D\n\n 94 97 0 0 0 0 0 0 0 0999 V2000\n 7.0242 -3.2280 2.0277 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.8613 -2.9856 1.3768 C 0 0 2 0 0 0 0 0 0 0 0 0\n 5.0651 -3.9708 0.8947 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.9506 -3.5948 0.0931 C ... |
CHEMBL1200799::en4_A12:R;A13:S;A16:R;A30:R;A33:S | CHEMBL1200799 | 4 | 10 | 2,276 | [
"\n RDKit 3D\n\n 70 71 0 0 0 0 0 0 0 0999 V2000\n 8.5351 -0.0914 -0.5246 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.7476 0.8064 -1.0125 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.1728 1.3609 -2.4507 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.5061 0.5067 -0.9786 O ... |
CHEMBL1200810::en4_A9:R;A11:S;A12:S;A16:R;A23:R;A25:S;A28:S | CHEMBL1200810 | 4 | 1 | 2,286 | [
"\n RDKit 3D\n\n 74 76 0 0 0 0 0 0 0 0999 V2000\n -7.2937 -1.8916 0.7765 C 0 0 0 0 0 0 0 0 0 0 0 0\n -6.9436 -0.8163 0.6074 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.5768 -0.0168 0.8032 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.4026 -0.7058 0.3586 C ... |
CHEMBL1200848::en4_A8:R;A14:R;A15:S;A24:R;A26:R;A29:S | CHEMBL1200848 | 4 | 2 | 2,287 | [
"\n RDKit 3D\n\n 71 74 0 0 0 0 0 0 0 0999 V2000\n 6.5434 2.5110 -1.4408 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.1041 0.9803 -0.8183 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.6433 1.2654 0.6233 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.5375 2.1589 0.8639 C ... |
CHEMBL1200853::en1_A3:S;A6:R;A7:S;A16:R;A18:R;A21:S | CHEMBL1200853 | 1 | 1 | 2,289 | [
"\n RDKit 3D\n\n 51 54 0 0 0 0 0 0 0 0999 V2000\n -5.4418 0.7583 0.7906 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.9552 0.2720 1.3726 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.6002 0.7124 2.5237 O 0 0 0 0 0 0 0 0 0 0 0 0\n -2.8698 -0.1385 0.3864 C ... |
CHEMBL1200853::en0_A3:R;A6:R;A7:S;A16:R;A18:R;A21:S | CHEMBL1200853 | 0 | 1 | 2,290 | [
"\n RDKit 3D\n\n 51 54 0 0 0 0 0 0 0 0999 V2000\n 4.5041 0.5075 1.8048 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.4167 0.5163 0.9861 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.8545 1.7735 0.9139 O 0 0 0 0 0 0 0 0 0 0 0 0\n 3.2489 -0.5033 0.0731 C ... |
CHEMBL1200649::en0_A2:R;A6:S;A17:S;A22:R;A32:S;A36:R;A39:R;A51:R;A66:S | CHEMBL1200649 | 0 | 3 | 2,291 | [
"\n RDKit 3D\n\n140147 0 0 0 0 0 0 0 0999 V2000\n 5.1407 2.6691 1.4942 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.2546 2.7244 0.0957 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.3483 1.9944 -0.6852 C 0 0 1 0 0 0 0 0 0 0 0 0\n 4.7966 0.5656 -0.5269 N ... |
CHEMBL1200845::en1_A4:S;A6:R;A7:S;A16:S;A18:S;A20:R;A23:S;A25:S | CHEMBL1200845 | 1 | 1 | 2,294 | [
"\n RDKit 3D\n\n 63 67 0 0 0 0 0 0 0 0999 V2000\n -5.6806 -0.0215 0.8200 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.1753 -0.7761 0.8363 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.9875 -1.7801 1.7254 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.8053 -0.9485 -0.5607 O ... |
CHEMBL1200853::en2_A3:R;A6:S;A7:S;A16:R;A18:R;A21:S | CHEMBL1200853 | 2 | 1 | 2,295 | [
"\n RDKit 3D\n\n 51 54 0 0 0 0 0 0 0 0999 V2000\n 4.8057 1.1704 1.5295 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.5309 0.8762 0.9907 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.8581 2.0526 0.8108 O 0 0 0 0 0 0 0 0 0 0 0 0\n 3.3122 -0.3515 0.4977 C ... |
CHEMBL1200932::en1_A1:R | CHEMBL1200932 | 1 | 1 | 2,296 | [
"\n RDKit 3D\n\n 53 53 0 0 0 0 0 0 0 0999 V2000\n 0.6192 6.4761 0.4851 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.3719 5.3715 0.0081 C 0 0 1 0 0 0 0 0 0 0 0 0\n -0.4408 5.6763 -1.4016 O 0 0 0 0 0 0 0 0 0 0 0 0\n -0.0157 4.1078 0.4600 C ... |
CHEMBL1200932::en0_A1:S | CHEMBL1200932 | 0 | 1 | 2,297 | [
"\n RDKit 3D\n\n 53 53 0 0 0 0 0 0 0 0999 V2000\n -1.6309 5.9659 0.5216 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.2651 5.1224 0.1038 C 0 0 2 0 0 0 0 0 0 0 0 0\n 0.0577 5.6922 -1.2346 O 0 0 0 0 0 0 0 0 0 0 0 0\n -0.2453 3.7818 0.2626 C ... |
CHEMBL1200810::en0_A9:R;A11:S;A12:R;A16:R;A23:R;A25:S;A28:S | CHEMBL1200810 | 0 | 2 | 2,298 | [
"\n RDKit 3D\n\n 74 76 0 0 0 0 0 0 0 0999 V2000\n -6.7141 -2.2917 -0.8574 C 0 0 0 0 0 0 0 0 0 0 0 0\n -6.5869 -1.1689 -0.6095 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.3194 -0.1652 -0.6182 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.1262 -0.6410 0.0023 C ... |
CHEMBL1200845::en4_A4:R;A6:R;A7:R;A16:S;A18:S;A20:R;A23:S;A25:S | CHEMBL1200845 | 4 | 1 | 2,300 | [
"\n RDKit 3D\n\n 63 67 0 0 0 0 0 0 0 0999 V2000\n -3.6106 -0.8402 -2.8602 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.7026 -0.0309 -1.6244 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.0474 0.8411 -1.6779 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.5545 1.1065 -1.7117 O ... |
CHEMBL1200845::en3_A4:S;A6:S;A7:S;A16:S;A18:S;A20:R;A23:S;A25:S | CHEMBL1200845 | 3 | 1 | 2,301 | [
"\n RDKit 3D\n\n 63 67 0 0 0 0 0 0 0 0999 V2000\n -4.2352 -2.8928 0.6020 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.3008 -1.5737 0.5699 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.7120 -0.9366 0.8416 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.8261 -0.9674 -0.7612 O ... |
CHEMBL1200656::en0_A1:R;A11:S;A13:R;A15:S;A17:S;A19:R;A21:S;A24:S;A26:R;A29:S;A32:R;A34:R;A41:S;A43:S | CHEMBL1200656 | 0 | 2 | 2,302 | [
"\n RDKit 3D\n\n 94 97 0 0 0 0 0 0 0 0999 V2000\n 7.6452 -2.2724 -3.9175 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.7383 -2.2723 -2.6761 C 0 0 2 0 0 0 0 0 0 0 0 0\n 5.6969 -3.1575 -2.6632 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.8416 -3.0935 -1.4988 C ... |
CHEMBL1200853::en4_A3:R;A6:R;A7:R;A16:R;A18:R;A21:S | CHEMBL1200853 | 4 | 1 | 2,304 | [
"\n RDKit 3D\n\n 51 54 0 0 0 0 0 0 0 0999 V2000\n -3.7941 -2.6960 0.7418 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.6914 -1.9858 0.1992 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.5998 -2.1797 -0.2119 O 0 0 0 0 0 0 0 0 0 0 0 0\n -3.0256 -0.3667 0.0988 C ... |
CHEMBL1200810::en3_A9:S;A11:R;A12:R;A16:R;A23:R;A25:S;A28:S | CHEMBL1200810 | 3 | 3 | 2,305 | [
"\n RDKit 3D\n\n 74 76 0 0 0 0 0 0 0 0999 V2000\n 6.7260 -0.5165 1.2148 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.3076 0.2085 0.5062 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.9097 0.7400 0.3974 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.0482 -0.2430 0.5446 C ... |
CHEMBL1200865::en2_A6:R;A14:S;A15:S;A24:R;A26:R;A27:R;A30:S | CHEMBL1200865 | 2 | 1 | 2,308 | [
"\n RDKit 3D\n\n 63 66 0 0 0 0 0 0 0 0999 V2000\n 5.6505 1.5855 2.3427 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.0452 0.0869 2.8221 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.7381 0.2468 2.3046 O 0 0 0 0 0 0 0 0 0 0 0 0\n 3.7155 0.0159 0.9930 C ... |
CHEMBL1200686::en3_A2:R;A7:S;A10:S;A13:R;A15:S;A26:R;A30:S;A34:R;A37:R;A39:R;A43:R;A45:R;A50:R;A53:R | CHEMBL1200686 | 3 | 1 | 2,309 | [
"\n RDKit 3D\n\n124127 0 0 0 0 0 0 0 0999 V2000\n -1.1157 6.4322 2.5676 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.1484 5.0146 2.4380 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.1861 4.7572 0.9736 C 0 0 2 0 0 0 0 0 0 0 0 0\n -1.4838 4.2678 0.5623 C ... |
CHEMBL1200865::en4_A6:R;A14:R;A15:R;A24:R;A26:R;A27:R;A30:S | CHEMBL1200865 | 4 | 1 | 2,310 | [
"\n RDKit 3D\n\n 63 66 0 0 0 0 0 0 0 0999 V2000\n 3.6520 -3.7059 0.8281 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.0825 -3.5782 -0.4000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.1092 -2.3465 -0.2683 O 0 0 0 0 0 0 0 0 0 0 0 0\n 2.6140 -1.1381 -0.1697 C ... |
CHEMBL1200845::en2_A4:R;A6:S;A7:S;A16:S;A18:S;A20:R;A23:S;A25:S | CHEMBL1200845 | 2 | 1 | 2,311 | [
"\n RDKit 3D\n\n 63 67 0 0 0 0 0 0 0 0999 V2000\n 4.6857 0.2707 1.9022 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.3389 0.4945 1.6594 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.7603 1.5512 2.7896 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.4185 1.4053 0.4608 O ... |
CHEMBL1200656::en3_A1:R;A11:S;A13:S;A15:R;A17:S;A19:S;A21:R;A24:S;A26:S;A29:R;A32:S;A34:S;A41:S;A43:S | CHEMBL1200656 | 3 | 2 | 2,312 | [
"\n RDKit 3D\n\n 94 97 0 0 0 0 0 0 0 0999 V2000\n 8.0835 3.5718 0.1183 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.9836 2.5381 0.6684 C 0 0 2 0 0 0 0 0 0 0 0 0\n 6.1364 3.4812 1.7067 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.1330 4.2307 1.0435 C ... |
CHEMBL1200865::en1_A6:S;A14:R;A15:S;A24:R;A26:R;A27:R;A30:S | CHEMBL1200865 | 1 | 1 | 2,314 | [
"\n RDKit 3D\n\n 63 66 0 0 0 0 0 0 0 0999 V2000\n -6.2205 -2.1172 -2.4136 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.7842 -0.8339 -2.3009 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.1176 -0.2258 -1.0862 O 0 0 0 0 0 0 0 0 0 0 0 0\n -3.7686 -0.6430 -0.9187 C ... |
CHEMBL1200656::en2_A1:R;A11:S;A13:S;A15:R;A17:R;A19:R;A21:S;A24:S;A26:S;A29:S;A32:S;A34:S;A41:R;A43:R | CHEMBL1200656 | 2 | 2 | 2,315 | [
"\n RDKit 3D\n\n 94 97 0 0 0 0 0 0 0 0999 V2000\n 6.5224 2.9332 1.8331 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.4289 2.8318 0.9806 C 0 0 2 0 0 0 0 0 0 0 0 0\n 4.1198 3.1437 1.7277 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.0509 3.1751 0.7732 C ... |
CHEMBL1200865::en3_A6:S;A14:S;A15:S;A24:R;A26:R;A27:R;A30:S | CHEMBL1200865 | 3 | 1 | 2,317 | [
"\n RDKit 3D\n\n 63 66 0 0 0 0 0 0 0 0999 V2000\n 6.3460 -0.0537 2.1266 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.0722 -0.6460 0.8063 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.9389 0.2680 0.3404 O 0 0 0 0 0 0 0 0 0 0 0 0\n 3.8502 -0.2988 0.6547 C ... |
CHEMBL1200865::en0_A6:R;A14:R;A15:S;A24:R;A26:R;A27:R;A30:S | CHEMBL1200865 | 0 | 1 | 2,318 | [
"\n RDKit 3D\n\n 63 66 0 0 0 0 0 0 0 0999 V2000\n 5.7863 3.7925 -0.7018 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.6195 2.1078 -0.7479 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.2721 2.0727 -0.4486 O 0 0 0 0 0 0 0 0 0 0 0 0\n 3.9413 0.8000 -0.6946 C ... |
CHEMBL1200909::en1_A11:R;A15:R;A16:S;A25:R;A27:R;A28:R;A31:S | CHEMBL1200909 | 1 | 2 | 2,319 | [
"\n RDKit 3D\n\n 71 74 0 0 0 0 0 0 0 0999 V2000\n 7.9740 0.6861 -1.8805 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.1377 0.3076 -0.5682 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.2069 1.7839 0.2918 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.7151 -0.7212 0.2391 C ... |
CHEMBL1200934::en1_A2:S;A9:R;A10:R;A20:R;A21:R;A24:S | CHEMBL1200934 | 1 | 1 | 2,321 | [
"\n RDKit 3D\n\n 58 61 0 0 0 0 0 0 0 0999 V2000\n -4.0998 -1.9576 -2.5365 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.5309 -1.5374 -1.5273 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.9825 -0.5631 -0.4027 C 0 0 1 0 0 0 0 0 0 0 0 0\n -3.7233 0.5601 -0.1815 O ... |
CHEMBL1200878::en4_A11:R;A17:R;A19:S;A20:S;A29:S;A31:S;A33:R;A36:R | CHEMBL1200878 | 4 | 2 | 2,322 | [
"\n RDKit 3D\n\n 79 83 0 0 0 0 0 0 0 0999 V2000\n -6.5836 1.6405 -0.6095 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.3857 1.8122 0.4777 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.7476 1.6803 1.8884 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.9640 3.4796 0.3547 C ... |
CHEMBL1200686::en4_A2:S;A7:R;A10:S;A13:S;A15:S;A26:S;A30:R;A34:R;A37:S;A39:R;A43:R;A45:S;A50:R;A53:S | CHEMBL1200686 | 4 | 1 | 2,324 | [
"\n RDKit 3D\n\n124127 0 0 0 0 0 0 0 0999 V2000\n -0.1704 5.2133 4.2076 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.5586 3.9104 3.4814 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.6933 4.5171 2.0048 C 0 0 1 0 0 0 0 0 0 0 0 0\n 1.3019 3.3638 1.1311 C ... |
CHEMBL1094982::en4_A3:S;A4:S;A14:R;A24:R;A34:S;A44:S | CHEMBL1094982 | 4 | 2 | 2,325 | [
"\n RDKit 3D\n\n 90 96 0 0 0 0 0 0 0 0999 V2000\n 3.1352 -0.4885 2.1418 O 0 0 0 0 0 0 0 0 0 0 0 0\n 3.4371 0.1564 1.4102 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.5114 0.8906 0.6077 O 0 0 0 0 0 0 0 0 0 0 0 0\n 1.3524 0.1963 0.5308 C ... |
CHEMBL1200878::en3_A11:S;A17:S;A19:R;A20:S;A29:S;A31:S;A33:R;A36:R | CHEMBL1200878 | 3 | 3 | 2,327 | [
"\n RDKit 3D\n\n 79 83 0 0 0 0 0 0 0 0999 V2000\n 5.0566 0.6387 1.4210 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.1501 1.1301 0.1608 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.8089 2.0351 -0.0706 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.3637 2.3624 0.0842 C ... |
CHEMBL1200909::en2_A11:S;A15:S;A16:S;A25:R;A27:R;A28:R;A31:S | CHEMBL1200909 | 2 | 2 | 2,330 | [
"\n RDKit 3D\n\n 71 74 0 0 0 0 0 0 0 0999 V2000\n 4.3769 -0.5245 -2.2580 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.6175 -1.8811 -1.1685 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.6927 -2.6495 -1.7023 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.1707 -1.1748 0.1899 C ... |
CHEMBL1200877::en4_A1:R;A3:R;A4:R;A6:S;A14:S;A16:S;A18:R;A21:S;A23:S | CHEMBL1200877 | 4 | 2 | 2,332 | [
"\n RDKit 3D\n\n 71 74 0 0 0 0 0 0 0 0999 V2000\n -1.6917 -0.3480 -3.8305 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.8866 0.2329 -2.6332 C 0 0 2 0 0 0 0 0 0 0 0 0\n 0.6432 0.2019 -2.5590 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.1400 0.7820 -1.2212 C ... |
CHEMBL1200686::en2_A2:R;A7:R;A10:R;A13:S;A15:R;A26:R;A30:R;A34:R;A37:S;A39:S;A43:S;A45:R;A50:R;A53:S | CHEMBL1200686 | 2 | 2 | 2,334 | [
"\n RDKit 3D\n\n124127 0 0 0 0 0 0 0 0999 V2000\n -1.0615 6.7565 -2.5386 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.2123 5.9885 -1.2452 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.2012 4.6647 -1.2668 C 0 0 2 0 0 0 0 0 0 0 0 0\n -1.4805 3.9833 -1.2627 C ... |
CHEMBL1200686::en1_A2:R;A7:S;A10:R;A13:R;A15:S;A26:S;A30:R;A34:R;A37:R;A39:R;A43:R;A45:S;A50:S;A53:S | CHEMBL1200686 | 1 | 1 | 2,336 | [
"\n RDKit 3D\n\n124127 0 0 0 0 0 0 0 0999 V2000\n -0.3424 6.5032 0.4718 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.1252 5.2407 -0.4458 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.5484 4.1021 -0.2500 C 0 0 2 0 0 0 0 0 0 0 0 0\n -1.9468 4.2247 -0.0304 C ... |
CHEMBL1200908::en2_A5:R;A10:S;A13:R;A14:S;A16:S;A24:S;A26:S;A28:R;A31:S | CHEMBL1200908 | 2 | 1 | 2,337 | [
"\n RDKit 3D\n\n 64 67 0 0 0 0 0 0 0 0999 V2000\n 6.2174 -0.0976 -1.7738 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.9786 0.3952 -1.3830 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.2377 -0.0904 -0.2962 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.7860 -0.9104 0.4850 O ... |
CHEMBL1200877::en0_A1:R;A3:R;A4:S;A6:S;A14:S;A16:S;A18:R;A21:S;A23:S | CHEMBL1200877 | 0 | 1 | 2,338 | [
"\n RDKit 3D\n\n 71 74 0 0 0 0 0 0 0 0999 V2000\n -0.2284 2.5809 -1.6976 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.4225 1.0038 -2.1695 C 0 0 2 0 0 0 0 0 0 0 0 0\n -1.7523 0.6794 -1.7152 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.4946 -0.8725 -1.6442 C ... |
CHEMBL1200908::en1_A5:S;A10:R;A13:R;A14:S;A16:S;A24:S;A26:S;A28:R;A31:S | CHEMBL1200908 | 1 | 1 | 2,339 | [
"\n RDKit 3D\n\n 64 67 0 0 0 0 0 0 0 0999 V2000\n -5.4122 3.1336 -0.3626 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.0684 1.4739 -0.5931 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.7713 1.1773 0.0413 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.0958 1.6758 0.9412 O ... |
CHEMBL1200908::en4_A5:R;A10:R;A13:S;A14:S;A16:S;A24:S;A26:S;A28:R;A31:S | CHEMBL1200908 | 4 | 1 | 2,340 | [
"\n RDKit 3D\n\n 64 67 0 0 0 0 0 0 0 0999 V2000\n -3.5874 2.8713 1.2415 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.2776 1.8832 0.2982 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.9288 0.6277 0.3134 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.6754 -0.2902 0.2906 O ... |
CHEMBL1200686::en0_A2:R;A7:S;A10:S;A13:R;A15:R;A26:R;A30:S;A34:S;A37:S;A39:S;A43:R;A45:S;A50:S;A53:S | CHEMBL1200686 | 0 | 2 | 2,341 | [
"\n RDKit 3D\n\n124127 0 0 0 0 0 0 0 0999 V2000\n -2.7213 4.4116 -2.2691 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.4214 4.6112 -1.3322 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.8921 3.6353 -0.4967 C 0 0 2 0 0 0 0 0 0 0 0 0\n -1.8400 3.0463 0.4482 C ... |
CHEMBL1200877::en3_A1:S;A3:S;A4:S;A6:S;A14:S;A16:S;A18:R;A21:S;A23:S | CHEMBL1200877 | 3 | 2 | 2,343 | [
"\n RDKit 3D\n\n 71 74 0 0 0 0 0 0 0 0999 V2000\n 0.9712 -4.0292 -1.0341 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.7245 -2.7493 -0.7630 C 0 0 1 0 0 0 0 0 0 0 0 0\n -0.6967 -2.1887 -1.1525 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.9750 -1.1234 -0.1672 C ... |
CHEMBL1200934::en2_A2:R;A9:S;A10:R;A20:R;A21:R;A24:S | CHEMBL1200934 | 2 | 1 | 2,345 | [
"\n RDKit 3D\n\n 58 61 0 0 0 0 0 0 0 0999 V2000\n -2.4473 -2.3676 -1.9939 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.5411 -1.5107 -1.3528 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.8007 0.0026 -0.7601 C 0 0 2 0 0 0 0 0 0 0 0 0\n -3.9912 -0.0754 -0.0965 O ... |
CHEMBL1200937::en0_A10:R;A25:S;A38:S;A40:S;A47:R | CHEMBL1200937 | 0 | 3 | 2,346 | [
"\n RDKit 3D\n\n 98100 0 0 0 0 0 0 0 0999 V2000\n -4.9158 0.9741 -2.9147 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.9579 0.1604 -1.9925 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.9045 0.8808 -0.6256 N 0 0 0 0 0 0 0 0 0 0 0 0\n -6.5140 2.1265 -0.5343 C ... |
CHEMBL1200909::en0_A11:S;A15:R;A16:S;A25:R;A27:R;A28:R;A31:S | CHEMBL1200909 | 0 | 2 | 2,349 | [
"\n RDKit 3D\n\n 71 74 0 0 0 0 0 0 0 0999 V2000\n 6.7310 -0.6450 -1.6632 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.5568 -1.3909 -0.1561 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.7921 -0.0686 0.8759 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.6350 -2.3638 0.1254 C ... |
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