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 |
|---|---|---|---|---|---|
CHEMBL2104231::en0_A3:R;A7:R;A8:S;A21:S | CHEMBL2104231 | 0 | 1 | 14,664 | [
"\n RDKit 3D\n\n 51 54 0 0 0 0 0 0 0 0999 V2000\n -4.8944 1.5431 0.4428 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.8307 0.3699 1.1535 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.7169 0.4843 2.3605 O 0 0 0 0 0 0 0 0 0 0 0 0\n -2.8773 -0.2987 0.2112 C ... |
CHEMBL2104266::en3_A4:S;A5:S;A9:R;A20:R | CHEMBL2104266 | 3 | 3 | 14,665 | [
"\n RDKit 3D\n\n 45 47 0 0 0 0 0 0 0 0999 V2000\n -2.7149 -1.6551 -1.3019 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.0556 -0.8822 -0.1025 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.9783 -1.3215 0.8769 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.4118 -0.1660 0.8216 S ... |
CHEMBL2104330::en1_A9:S;A14:S | CHEMBL2104330 | 1 | 2 | 14,668 | [
"\n RDKit 3D\n\n 36 36 0 0 0 0 0 0 0 0999 V2000\n 1.4437 -1.4484 -1.0589 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.5220 -0.2088 -0.8284 N 0 0 0 0 0 0 0 0 0 0 0 0\n 2.8834 0.6013 -0.7935 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.4047 0.6438 0.6637 C ... |
CHEMBL2103959::en3_A1:R;A3:R;A5:S;A6:S;A11:S;A13:S;A14:R;A19:R;A21:S;A24:S;A26:S;A29:R;A30:R;A33:S;A35:S;A42:R;A47:S;A51:S;A54:R;A57:R;A61:R | CHEMBL2103959 | 3 | 11 | 14,670 | [
"\n RDKit 3D\n\n129136 0 0 0 0 0 0 0 0999 V2000\n -0.1826 1.5617 3.5136 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.3887 1.0481 4.3569 C 0 0 1 0 0 0 0 0 0 0 0 0\n -2.3733 1.0976 3.3714 O 0 0 0 0 0 0 0 0 0 0 0 0\n -3.4648 0.3930 3.7694 C ... |
CHEMBL2104330::en0_A9:R;A14:S | CHEMBL2104330 | 0 | 3 | 14,681 | [
"\n RDKit 3D\n\n 36 36 0 0 0 0 0 0 0 0999 V2000\n 1.1870 -0.6017 -2.0621 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.3570 -0.9155 -0.5225 N 0 0 0 0 0 0 0 0 0 0 0 0\n 2.5447 -1.4327 -0.0374 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.7522 -0.4837 0.2743 C ... |
CHEMBL2104266::en4_A4:R;A5:R;A9:S;A20:R | CHEMBL2104266 | 4 | 3 | 14,684 | [
"\n RDKit 3D\n\n 45 47 0 0 0 0 0 0 0 0999 V2000\n -3.1987 1.2462 0.2034 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.0364 0.0370 1.4424 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.5912 0.8133 2.7174 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.1178 -0.2123 1.7138 S ... |
CHEMBL2104239::en1_A1:S;A11:R;A12:S;A15:R;A17:R;A20:S | CHEMBL2104239 | 1 | 1 | 14,687 | [
"\n RDKit 3D\n\n 51 54 0 0 0 0 0 0 0 0999 V2000\n -2.9216 -0.8960 1.9724 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.3912 -0.7574 0.6325 C 0 0 1 0 0 0 0 0 0 0 0 0\n -2.9283 -1.6344 -0.2172 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.9538 -1.5325 -0.9399 C ... |
CHEMBL2104239::en2_A1:R;A11:S;A12:S;A15:R;A17:R;A20:S | CHEMBL2104239 | 2 | 1 | 14,688 | [
"\n RDKit 3D\n\n 51 54 0 0 0 0 0 0 0 0999 V2000\n 1.4040 -1.1637 1.2259 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.9554 -0.8104 -0.0374 C 0 0 2 0 0 0 0 0 0 0 0 0\n 2.6054 -1.7982 -0.6821 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.9991 -2.0196 -0.8246 C ... |
CHEMBL2104239::en4_A1:R;A11:R;A12:R;A15:R;A17:R;A20:S | CHEMBL2104239 | 4 | 1 | 14,689 | [
"\n RDKit 3D\n\n 51 54 0 0 0 0 0 0 0 0999 V2000\n 2.9083 -0.0365 -1.8095 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.3630 0.2551 -0.3833 C 0 0 2 0 0 0 0 0 0 0 0 0\n 2.9351 1.8462 -0.1744 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.7711 2.1692 0.8623 C ... |
CHEMBL2104187::en0_A6:R;A13:R;A14:S;A23:R;A25:R;A26:R;A29:S | CHEMBL2104187 | 0 | 1 | 14,690 | [
"\n RDKit 3D\n\n 67 70 0 0 0 0 0 0 0 0999 V2000\n 5.3123 0.2299 2.8603 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.3541 1.1286 3.1281 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.0115 0.9024 2.6102 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.0749 0.4838 1.1529 C ... |
CHEMBL2104303::en0_A1:S;A14:R;A15:S;A18:R | CHEMBL2104303 | 0 | 1 | 14,691 | [
"\n RDKit 3D\n\n 46 49 0 0 0 0 0 0 0 0999 V2000\n 1.1285 0.8048 -0.9373 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.5052 -0.6979 -0.0916 C 0 0 2 0 0 0 0 0 0 0 0 0\n 1.0336 -1.6646 -0.9319 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.2723 -2.1640 -0.4618 C ... |
CHEMBL2104303::en1_A1:R;A14:R;A15:S;A18:R | CHEMBL2104303 | 1 | 1 | 14,692 | [
"\n RDKit 3D\n\n 46 49 0 0 0 0 0 0 0 0999 V2000\n -3.2093 -1.7424 -1.3247 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.9300 -1.2009 -0.5947 C 0 0 1 0 0 0 0 0 0 0 0 0\n -0.7011 -1.9286 -0.5541 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.5015 -1.4351 -1.4722 C ... |
CHEMBL2104330::en3_A9:S;A14:R | CHEMBL2104330 | 3 | 2 | 14,693 | [
"\n RDKit 3D\n\n 36 36 0 0 0 0 0 0 0 0999 V2000\n 2.8604 -1.3985 -0.4293 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.7174 -0.9584 0.0901 N 0 0 0 0 0 0 0 0 0 0 0 0\n 1.7302 -0.2546 1.4372 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.2443 1.1724 1.5197 C ... |
CHEMBL2104303::en3_A1:R;A14:S;A15:S;A18:R | CHEMBL2104303 | 3 | 1 | 14,695 | [
"\n RDKit 3D\n\n 46 49 0 0 0 0 0 0 0 0999 V2000\n -2.4212 -1.8725 -0.7953 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.1057 -0.6440 -0.1890 C 0 0 1 0 0 0 0 0 0 0 0 0\n -1.4240 -0.4629 1.1890 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.1182 -0.9254 1.0810 C ... |
CHEMBL2104330::en2_A9:R;A14:R | CHEMBL2104330 | 2 | 2 | 14,696 | [
"\n RDKit 3D\n\n 36 36 0 0 0 0 0 0 0 0999 V2000\n 1.7941 -2.8851 0.0170 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.2299 -1.8429 -0.2535 N 0 0 0 0 0 0 0 0 0 0 0 0\n 2.1008 -0.6804 -0.9437 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.9944 0.1375 0.0255 C ... |
CHEMBL2104303::en2_A1:S;A14:S;A15:S;A18:R | CHEMBL2104303 | 2 | 1 | 14,698 | [
"\n RDKit 3D\n\n 46 49 0 0 0 0 0 0 0 0999 V2000\n -2.4565 0.5766 -1.7423 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.0151 0.3682 -0.1502 C 0 0 2 0 0 0 0 0 0 0 0 0\n -1.3332 1.8780 0.2781 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.1537 1.9542 -0.3440 C ... |
CHEMBL2104242::en0_A2:S;A5:R;A7:R | CHEMBL2104242 | 0 | 2 | 14,699 | [
"\n RDKit 3D\n\n 50 54 0 0 0 0 0 0 0 0999 V2000\n 4.5634 1.4365 -0.1831 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.3676 0.5825 -0.1701 N 0 0 0 0 0 0 0 0 0 0 0 0\n 3.3734 -0.4476 -0.9037 C 0 0 1 0 0 0 0 0 0 0 0 0\n 4.0396 -1.5484 0.0377 C ... |
CHEMBL2104303::en4_A1:S;A14:R;A15:R;A18:R | CHEMBL2104303 | 4 | 1 | 14,701 | [
"\n RDKit 3D\n\n 46 49 0 0 0 0 0 0 0 0999 V2000\n -2.6348 -0.1965 -1.8846 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.1024 -0.0000 -0.3689 C 0 0 2 0 0 0 0 0 0 0 0 0\n -1.5241 1.6329 -0.3564 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.0443 1.6387 -0.9857 C ... |
CHEMBL2104242::en1_A2:R;A5:S;A7:S | CHEMBL2104242 | 1 | 2 | 14,702 | [
"\n RDKit 3D\n\n 50 54 0 0 0 0 0 0 0 0999 V2000\n 4.2647 2.3864 -0.7337 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.1827 1.4263 -0.2572 N 0 0 0 0 0 0 0 0 0 0 0 0\n 3.5181 0.3550 0.3741 C 0 0 2 0 0 0 0 0 0 0 0 0\n 3.8724 -0.6575 -0.8150 C ... |
CHEMBL2104239::en3_A1:S;A11:S;A12:S;A15:R;A17:R;A20:S | CHEMBL2104239 | 3 | 1 | 14,704 | [
"\n RDKit 3D\n\n 51 54 0 0 0 0 0 0 0 0999 V2000\n 2.4074 0.6530 -2.1787 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.2291 -0.3354 -0.7706 C 0 0 1 0 0 0 0 0 0 0 0 0\n 2.8046 -1.4858 -1.0238 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.8955 -2.0598 -0.3453 C ... |
CHEMBL2104266::en2_A4:R;A5:S;A9:R;A20:R | CHEMBL2104266 | 2 | 2 | 14,705 | [
"\n RDKit 3D\n\n 45 47 0 0 0 0 0 0 0 0999 V2000\n 3.9048 -0.8548 -1.3787 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.6709 -1.2995 0.1917 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.7053 -2.0387 0.8209 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.0773 -1.8561 0.3125 S ... |
CHEMBL2104256::en0_A3:S;A7:R;A8:R;A10:S;A18:R;A20:R;A23:S | CHEMBL2104256 | 0 | 1 | 14,707 | [
"\n RDKit 3D\n\n 54 57 0 0 0 0 0 0 0 0999 V2000\n 5.1536 0.3701 -0.5226 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.8956 -0.0715 -1.0419 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.5569 0.6871 -2.0478 O 0 0 0 0 0 0 0 0 0 0 0 0\n 3.0806 -0.8462 -0.2767 C ... |
CHEMBL2104256::en1_A3:R;A7:R;A8:R;A10:S;A18:R;A20:R;A23:S | CHEMBL2104256 | 1 | 1 | 14,708 | [
"\n RDKit 3D\n\n 54 57 0 0 0 0 0 0 0 0999 V2000\n 4.3358 -1.3118 -0.2514 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.2231 -0.0567 -0.4674 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.1710 0.9451 -0.4411 O 0 0 0 0 0 0 0 0 0 0 0 0\n 2.9576 0.6339 -0.9128 C ... |
CHEMBL2104340::en0_A6:S;A8:S;A10:S | CHEMBL2104340 | 0 | 1 | 14,709 | [
"\n RDKit 3D\n\n 29 30 0 0 0 0 0 0 0 0999 V2000\n 4.7648 -0.2713 -0.4989 N 0 0 0 0 0 0 0 0 0 0 0 0\n 3.5657 -0.3466 -0.0475 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.2962 -0.1952 1.2210 N 0 0 0 0 0 0 0 0 0 0 0 0\n 2.1337 -0.1272 1.6987 C ... |
CHEMBL2104340::en1_A6:R;A8:S;A10:S | CHEMBL2104340 | 1 | 1 | 14,710 | [
"\n RDKit 3D\n\n 29 30 0 0 0 0 0 0 0 0999 V2000\n 4.9262 0.6281 -0.4079 N 0 0 0 0 0 0 0 0 0 0 0 0\n 3.6894 0.2368 -0.3011 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.2532 -0.5787 -0.9675 N 0 0 0 0 0 0 0 0 0 0 0 0\n 2.0373 -0.9297 -1.0345 C ... |
CHEMBL2104340::en2_A6:S;A8:R;A10:S | CHEMBL2104340 | 2 | 1 | 14,711 | [
"\n RDKit 3D\n\n 29 30 0 0 0 0 0 0 0 0999 V2000\n 4.8446 0.6419 0.2320 N 0 0 0 0 0 0 0 0 0 0 0 0\n 3.6348 0.1181 0.3768 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.3505 -0.8802 0.7478 N 0 0 0 0 0 0 0 0 0 0 0 0\n 2.1760 -1.3709 0.8251 C ... |
CHEMBL2104340::en3_A6:R;A8:R;A10:S | CHEMBL2104340 | 3 | 1 | 14,712 | [
"\n RDKit 3D\n\n 29 30 0 0 0 0 0 0 0 0999 V2000\n 4.7512 1.1925 0.0435 N 0 0 0 0 0 0 0 0 0 0 0 0\n 3.5388 0.7260 -0.0198 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.9475 1.5212 -1.0222 N 0 0 0 0 0 0 0 0 0 0 0 0\n 1.7294 1.3132 -1.2931 C ... |
CHEMBL2104340::en4_A6:S;A8:S;A10:R | CHEMBL2104340 | 4 | 1 | 14,713 | [
"\n RDKit 3D\n\n 29 30 0 0 0 0 0 0 0 0999 V2000\n 4.9117 0.6953 0.8054 N 0 0 0 0 0 0 0 0 0 0 0 0\n 3.6987 0.1978 0.8119 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.2516 -0.5026 1.6099 N 0 0 0 0 0 0 0 0 0 0 0 0\n 2.0554 -0.9393 1.6103 C ... |
CHEMBL2104256::en4_A3:S;A7:R;A8:S;A10:S;A18:R;A20:R;A23:S | CHEMBL2104256 | 4 | 1 | 14,714 | [
"\n RDKit 3D\n\n 54 57 0 0 0 0 0 0 0 0999 V2000\n 4.3066 0.5669 2.0127 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.1198 0.6022 1.3471 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.1711 1.3066 1.8899 O 0 0 0 0 0 0 0 0 0 0 0 0\n 3.2663 0.4507 -0.1451 C ... |
CHEMBL2104285::en1_A9:S;A10:S;A26:R;A29:S | CHEMBL2104285 | 1 | 4 | 14,715 | [
"\n RDKit 3D\n\n 63 65 0 0 0 0 0 0 0 0999 V2000\n 8.7438 1.0482 0.2106 O 0 0 0 0 0 0 0 0 0 0 0 0\n 8.0031 0.8583 1.1843 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.0935 1.9168 2.2212 O 0 0 0 0 0 0 0 0 0 0 0 0\n 6.9177 0.1285 1.2706 C ... |
CHEMBL2104285::en3_A9:S;A10:R;A26:R;A29:S | CHEMBL2104285 | 3 | 5 | 14,719 | [
"\n RDKit 3D\n\n 63 65 0 0 0 0 0 0 0 0999 V2000\n 7.9030 3.2951 -1.7336 O 0 0 0 0 0 0 0 0 0 0 0 0\n 7.5913 2.0369 -2.0227 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.9003 1.7941 -3.2572 O 0 0 0 0 0 0 0 0 0 0 0 0\n 6.8637 1.2356 -1.2569 C ... |
CHEMBL2104285::en0_A9:R;A10:S;A26:R;A29:S | CHEMBL2104285 | 0 | 5 | 14,724 | [
"\n RDKit 3D\n\n 63 65 0 0 0 0 0 0 0 0999 V2000\n 6.5062 4.0556 -0.2516 O 0 0 0 0 0 0 0 0 0 0 0 0\n 7.4197 2.9871 -0.1140 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.4233 3.1058 -1.0356 O 0 0 0 0 0 0 0 0 0 0 0 0\n 7.6315 2.0815 0.9192 C ... |
CHEMBL2104285::en4_A9:R;A10:S;A26:S;A29:S | CHEMBL2104285 | 4 | 4 | 14,729 | [
"\n RDKit 3D\n\n 63 65 0 0 0 0 0 0 0 0999 V2000\n 8.1559 -0.1259 -0.2848 O 0 0 0 0 0 0 0 0 0 0 0 0\n 8.4442 0.6323 0.5185 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.4642 0.8809 1.4172 O 0 0 0 0 0 0 0 0 0 0 0 0\n 7.7883 2.1083 0.4846 C ... |
CHEMBL2104273::en0_A3:S;A6:R;A8:R | CHEMBL2104273 | 0 | 2 | 14,733 | [
"\n RDKit 3D\n\n 51 54 0 0 0 0 0 0 0 0999 V2000\n 4.2828 -1.2963 -1.7655 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.3989 -0.5071 -0.4979 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.0782 0.0608 -0.1104 N 0 0 0 0 0 0 0 0 0 0 0 0\n 2.5607 -0.8673 0.8675 C ... |
CHEMBL2103968::en3_A2:R;A6:R;A8:R;A10:R;A12:S;A16:R;A18:R;A21:R;A23:R;A25:R;A27:S;A30:S;A36:S;A38:R;A45:S;A47:S;A49:R | CHEMBL2103968 | 3 | 2 | 14,735 | [
"\n RDKit 3D\n\n121124 0 0 0 0 0 0 0 0999 V2000\n -5.8282 0.8389 3.5109 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.7595 0.6681 2.4496 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.3411 1.3694 2.8787 C 0 0 1 0 0 0 0 0 0 0 0 0\n -2.2172 0.7153 2.0953 O ... |
CHEMBL2104366::en0_A4:S;A5:S;A14:R | CHEMBL2104366 | 0 | 1 | 14,737 | [
"\n RDKit 3D\n\n 48 52 0 0 0 0 0 0 0 0999 V2000\n -4.7296 -1.3283 -0.8749 O 0 0 0 0 0 0 0 0 0 0 0 0\n -3.4566 -1.4472 -0.5649 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.7688 -1.8439 0.6446 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.2752 -2.3935 0.3469 C ... |
CHEMBL2104256::en3_A3:R;A7:S;A8:R;A10:S;A18:R;A20:R;A23:S | CHEMBL2104256 | 3 | 1 | 14,738 | [
"\n RDKit 3D\n\n 54 57 0 0 0 0 0 0 0 0999 V2000\n 4.6512 0.0573 1.6055 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.3864 -0.7348 0.3759 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.9903 -1.4487 -0.1123 O 0 0 0 0 0 0 0 0 0 0 0 0\n 3.2786 0.0979 -0.3324 C ... |
CHEMBL2104273::en1_A3:R;A6:S;A8:S | CHEMBL2104273 | 1 | 3 | 14,739 | [
"\n RDKit 3D\n\n 51 54 0 0 0 0 0 0 0 0999 V2000\n 4.6391 0.7405 -2.1289 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.6038 -0.0353 -0.6188 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.2551 0.2386 -0.1736 N 0 0 0 0 0 0 0 0 0 0 0 0\n 3.1686 0.2209 1.2672 C ... |
CHEMBL2104328::en1_A3:R;A7:R;A8:R;A10:S;A18:R;A20:R;A23:S | CHEMBL2104328 | 1 | 1 | 14,742 | [
"\n RDKit 3D\n\n 53 56 0 0 0 0 0 0 0 0999 V2000\n 4.5591 0.5502 -1.1327 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.3509 -0.9238 -0.2783 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.0285 -1.6965 -0.4945 O 0 0 0 0 0 0 0 0 0 0 0 0\n 3.3263 -0.7620 0.7398 C ... |
CHEMBL2104366::en2_A4:R;A5:R;A14:R | CHEMBL2104366 | 2 | 1 | 14,743 | [
"\n RDKit 3D\n\n 48 52 0 0 0 0 0 0 0 0999 V2000\n -3.3352 -3.5762 -0.6700 O 0 0 0 0 0 0 0 0 0 0 0 0\n -2.3651 -2.9495 -0.5573 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.9034 -3.0822 -0.2495 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.2257 -2.2190 0.8375 C ... |
CHEMBL2104366::en1_A4:R;A5:S;A14:R | CHEMBL2104366 | 1 | 1 | 14,744 | [
"\n RDKit 3D\n\n 48 52 0 0 0 0 0 0 0 0999 V2000\n -2.9743 3.8576 -0.9240 O 0 0 0 0 0 0 0 0 0 0 0 0\n -2.0714 2.9406 -0.2976 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.5734 3.4834 -0.2393 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.3431 2.3146 -0.8648 C ... |
CHEMBL2104328::en0_A3:S;A7:R;A8:R;A10:S;A18:R;A20:R;A23:S | CHEMBL2104328 | 0 | 1 | 14,745 | [
"\n RDKit 3D\n\n 53 56 0 0 0 0 0 0 0 0999 V2000\n -5.2834 1.3295 -0.8121 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.0992 0.2262 -1.1992 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.7919 0.3328 -2.3665 O 0 0 0 0 0 0 0 0 0 0 0 0\n -3.2797 -0.4064 -0.1251 C ... |
CHEMBL2096637::en2_A2:R;A4:S;A8:R;A12:R;A13:S;A21:R;A25:R;A29:S;A30:R;A35:R;A40:S;A45:S | CHEMBL2096637 | 2 | 5 | 14,746 | [
"\n RDKit 3D\n\n107112 0 0 0 0 0 0 0 0999 V2000\n 6.5112 -0.4966 3.5979 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.0842 -0.6272 2.4730 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.3591 -0.8230 1.2808 C 0 0 2 0 0 0 0 0 0 0 0 0\n 7.4184 1.0792 -0.3234 C ... |
CHEMBL2104328::en3_A3:R;A7:S;A8:R;A10:S;A18:R;A20:R;A23:S | CHEMBL2104328 | 3 | 1 | 14,751 | [
"\n RDKit 3D\n\n 53 56 0 0 0 0 0 0 0 0999 V2000\n -4.9703 -1.3545 -0.1589 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.7130 -0.2160 0.6108 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.4560 0.4067 1.4401 O 0 0 0 0 0 0 0 0 0 0 0 0\n -3.3992 0.8085 0.1809 C ... |
CHEMBL2104366::en3_A4:S;A5:S;A14:S | CHEMBL2104366 | 3 | 1 | 14,752 | [
"\n RDKit 3D\n\n 48 52 0 0 0 0 0 0 0 0999 V2000\n -3.2343 3.6568 0.7040 O 0 0 0 0 0 0 0 0 0 0 0 0\n -2.3427 2.6278 0.4616 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.8481 3.1556 0.2867 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.1339 2.1288 1.0364 C ... |
CHEMBL2104328::en2_A3:S;A7:S;A8:R;A10:S;A18:R;A20:R;A23:S | CHEMBL2104328 | 2 | 1 | 14,753 | [
"\n RDKit 3D\n\n 53 56 0 0 0 0 0 0 0 0999 V2000\n 4.9229 0.0908 1.5500 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.9357 -0.9658 1.0381 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.7198 -1.8556 1.4376 O 0 0 0 0 0 0 0 0 0 0 0 0\n 3.3646 -0.2024 -0.2015 C ... |
CHEMBL2104328::en4_A3:S;A7:R;A8:S;A10:S;A18:R;A20:R;A23:S | CHEMBL2104328 | 4 | 1 | 14,754 | [
"\n RDKit 3D\n\n 53 56 0 0 0 0 0 0 0 0999 V2000\n 5.3110 -1.0926 0.5929 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.2052 -1.3035 -0.2201 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.0198 -1.9977 -0.9883 O 0 0 0 0 0 0 0 0 0 0 0 0\n 3.4366 0.1092 -0.1697 C ... |
CHEMBL2104399::en0_A13:S;A45:R | CHEMBL2104399 | 0 | 20 | 14,755 | [
"\n RDKit 3D\n\n122125 0 0 0 0 0 0 0 0999 V2000\n 10.1142 0.1068 1.6347 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.2038 -0.2383 0.5884 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.4740 1.2898 0.3746 C 0 0 0 0 0 0 0 0 0 0 0 0\n 10.0578 -0.4482 -0.7123 C ... |
CHEMBL2104256::en2_A3:S;A7:S;A8:R;A10:S;A18:R;A20:R;A23:S | CHEMBL2104256 | 2 | 1 | 14,775 | [
"\n RDKit 3D\n\n 54 57 0 0 0 0 0 0 0 0999 V2000\n -4.2258 0.4629 -1.8419 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.0988 -0.8866 -0.7751 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.6108 -1.7198 -1.0358 O 0 0 0 0 0 0 0 0 0 0 0 0\n -3.2923 -0.5679 0.5746 C ... |
CHEMBL2104399::en1_A13:R;A45:R | CHEMBL2104399 | 1 | 20 | 14,776 | [
"\n RDKit 3D\n\n122125 0 0 0 0 0 0 0 0999 V2000\n 8.9744 -0.5905 2.5067 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.4440 0.6663 2.3340 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.6483 1.8328 3.2011 C 0 0 0 0 0 0 0 0 0 0 0 0\n 11.0458 1.0660 2.6672 C ... |
CHEMBL2104399::en2_A13:S;A45:S | CHEMBL2104399 | 2 | 20 | 14,796 | [
"\n RDKit 3D\n\n122125 0 0 0 0 0 0 0 0999 V2000\n -9.9545 -0.3028 0.0826 C 0 0 0 0 0 0 0 0 0 0 0 0\n -8.4793 -0.2777 0.7963 C 0 0 0 0 0 0 0 0 0 0 0 0\n -8.5801 0.4975 2.2089 C 0 0 0 0 0 0 0 0 0 0 0 0\n -7.5694 0.8823 -0.0834 C ... |
CHEMBL2104285::en2_A9:R;A10:R;A26:R;A29:S | CHEMBL2104285 | 2 | 5 | 14,816 | [
"\n RDKit 3D\n\n 63 65 0 0 0 0 0 0 0 0999 V2000\n 8.8522 -0.2961 3.1775 O 0 0 0 0 0 0 0 0 0 0 0 0\n 7.9451 -0.2633 2.6460 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.0185 0.5419 1.4401 O 0 0 0 0 0 0 0 0 0 0 0 0\n 6.6569 -0.3933 3.0991 C ... |
CHEMBL2104331::en0_A7:R;A11:R;A26:S;A28:S | CHEMBL2104331 | 0 | 7 | 14,821 | [
"\n RDKit 3D\n\n100101 0 0 0 0 0 0 0 0999 V2000\n -7.6181 3.6760 0.3556 C 0 0 0 0 0 0 0 0 0 0 0 0\n -6.8873 2.2764 0.8285 O 0 0 0 0 0 0 0 0 0 0 0 0\n -7.0037 1.4421 -0.0955 C 0 0 0 0 0 0 0 0 0 0 0 0\n -6.1496 1.6173 -1.4170 C ... |
CHEMBL2104338::en0_A4:R;A10:R;A11:R;A20:R;A22:R;A25:S | CHEMBL2104338 | 0 | 1 | 14,828 | [
"\n RDKit 3D\n\n 69 73 0 0 0 0 0 0 0 0999 V2000\n -6.1615 -0.0176 2.1560 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.4688 -0.2452 0.8792 C 0 0 0 0 0 0 0 0 0 0 0 0\n -6.0434 0.3181 -0.1366 O 0 0 0 0 0 0 0 0 0 0 0 0\n -4.1354 -0.5412 0.8925 O ... |
CHEMBL2104338::en1_A4:S;A10:R;A11:R;A20:R;A22:R;A25:S | CHEMBL2104338 | 1 | 1 | 14,829 | [
"\n RDKit 3D\n\n 69 73 0 0 0 0 0 0 0 0999 V2000\n -6.7884 1.0661 -1.0217 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.7190 0.5178 0.1705 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.6334 1.2361 1.2373 O 0 0 0 0 0 0 0 0 0 0 0 0\n -4.7718 -0.2818 -0.2551 O ... |
CHEMBL2104338::en2_A4:R;A10:S;A11:R;A20:R;A22:R;A25:S | CHEMBL2104338 | 2 | 1 | 14,830 | [
"\n RDKit 3D\n\n 69 73 0 0 0 0 0 0 0 0999 V2000\n -4.3635 0.6233 -3.5905 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.6366 0.4884 -2.0269 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.6108 1.1186 -1.5706 O 0 0 0 0 0 0 0 0 0 0 0 0\n -3.4972 0.1866 -1.2903 O ... |
CHEMBL2104338::en3_A4:S;A10:S;A11:R;A20:R;A22:R;A25:S | CHEMBL2104338 | 3 | 1 | 14,831 | [
"\n RDKit 3D\n\n 69 73 0 0 0 0 0 0 0 0999 V2000\n 6.7741 -1.7721 -0.1379 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.9829 -0.7560 -0.2060 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.4221 0.5853 -0.2976 O 0 0 0 0 0 0 0 0 0 0 0 0\n 4.8040 -0.9153 -0.1700 O ... |
CHEMBL2104398::en2_A2:S;A4:R;A6:R;A8:R;A12:R;A14:R;A17:R;A19:S;A21:S | CHEMBL2104398 | 2 | 4 | 14,832 | [
"\n RDKit 3D\n\n 47 47 0 0 0 0 0 0 0 0999 V2000\n 6.3881 -0.5318 -0.5177 O 0 0 0 0 0 0 0 0 0 0 0 0\n 5.1917 -0.3148 0.0083 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.5218 0.5859 -1.1781 C 0 0 2 0 0 0 0 0 0 0 0 0\n 4.8935 1.9182 -1.2825 O ... |
CHEMBL2104331::en1_A7:S;A11:R;A26:S;A28:S | CHEMBL2104331 | 1 | 10 | 14,836 | [
"\n RDKit 3D\n\n100101 0 0 0 0 0 0 0 0999 V2000\n 3.9212 -5.5898 -0.2573 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.9501 -4.7634 0.0483 O 0 0 0 0 0 0 0 0 0 0 0 0\n 4.4390 -3.2518 0.1047 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.1397 -2.7107 -1.2735 C ... |
CHEMBL2104338::en4_A4:R;A10:R;A11:S;A20:R;A22:R;A25:S | CHEMBL2104338 | 4 | 1 | 14,846 | [
"\n RDKit 3D\n\n 69 73 0 0 0 0 0 0 0 0999 V2000\n -5.2376 0.2115 2.9655 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.2845 -0.1085 1.5727 C 0 0 0 0 0 0 0 0 0 0 0 0\n -6.2849 -0.2713 1.0186 O 0 0 0 0 0 0 0 0 0 0 0 0\n -4.0754 0.4405 0.9352 O ... |
CHEMBL2104398::en1_A2:R;A4:S;A6:R;A8:R;A12:R;A14:R;A17:R;A19:S;A21:S | CHEMBL2104398 | 1 | 2 | 14,847 | [
"\n RDKit 3D\n\n 47 47 0 0 0 0 0 0 0 0999 V2000\n 5.1357 1.3402 1.2356 O 0 0 0 0 0 0 0 0 0 0 0 0\n 4.0132 0.7294 1.9203 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.0514 0.5275 0.8127 C 0 0 1 0 0 0 0 0 0 0 0 0\n 3.1475 1.4855 -0.1992 O ... |
CHEMBL2104331::en3_A7:S;A11:S;A26:S;A28:S | CHEMBL2104331 | 3 | 8 | 14,849 | [
"\n RDKit 3D\n\n100101 0 0 0 0 0 0 0 0999 V2000\n -3.8047 -0.7884 3.6263 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.2195 -0.2736 2.6312 O 0 0 0 0 0 0 0 0 0 0 0 0\n -5.4940 -0.4554 2.2568 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.8289 0.2910 1.0066 C ... |
CHEMBL2104361::en4_A7:R;A13:R;A15:S;A16:S;A18:S;A26:S;A28:S;A30:R;A33:R | CHEMBL2104361 | 4 | 1 | 14,857 | [
"\n RDKit 3D\n\n 69 73 0 0 0 0 0 0 0 0999 V2000\n -5.5395 -2.4498 -0.9205 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.6991 -2.3393 0.3340 O 0 0 0 0 0 0 0 0 0 0 0 0\n -4.0094 -0.8829 0.2967 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.8080 -0.4385 1.5987 O ... |
CHEMBL2104398::en0_A2:S;A4:S;A6:R;A8:R;A12:R;A14:R;A17:R;A19:S;A21:S | CHEMBL2104398 | 0 | 1 | 14,858 | [
"\n RDKit 3D\n\n 47 47 0 0 0 0 0 0 0 0999 V2000\n 4.7399 1.0624 3.0403 O 0 0 0 0 0 0 0 0 0 0 0 0\n 4.3011 1.1505 1.8771 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.5350 0.1644 0.9300 C 0 0 2 0 0 0 0 0 0 0 0 0\n 5.9690 -0.2732 1.0270 O ... |
CHEMBL2104358::en1_A12:S;A15:R;A16:S;A19:S;A25:R;A27:R;A30:S | CHEMBL2104358 | 1 | 3 | 14,859 | [
"\n RDKit 3D\n\n 74 78 0 0 0 0 0 0 0 0999 V2000\n 8.7901 -1.9786 -0.3594 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.6511 -2.4292 -0.8931 O 0 0 0 0 0 0 0 0 0 0 0 0\n 6.6911 -1.2779 -0.7839 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.8911 -0.0948 -0.1354 C ... |
CHEMBL2104358::en3_A12:S;A15:S;A16:S;A19:S;A25:R;A27:R;A30:S | CHEMBL2104358 | 3 | 2 | 14,862 | [
"\n RDKit 3D\n\n 74 78 0 0 0 0 0 0 0 0999 V2000\n 9.3073 -1.2131 1.3038 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.0729 -1.5211 1.8723 O 0 0 0 0 0 0 0 0 0 0 0 0\n 7.1024 -0.7695 1.1240 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.8987 -0.9267 1.6396 C ... |
CHEMBL2104358::en0_A12:R;A15:R;A16:S;A19:S;A25:R;A27:R;A30:S | CHEMBL2104358 | 0 | 3 | 14,864 | [
"\n RDKit 3D\n\n 74 78 0 0 0 0 0 0 0 0999 V2000\n 9.2780 1.5206 -1.7388 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.0344 1.7379 -1.8241 O 0 0 0 0 0 0 0 0 0 0 0 0\n 7.0934 1.3945 -1.0475 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.8813 1.8335 -1.2545 C ... |
CHEMBL2104358::en2_A12:R;A15:S;A16:S;A19:S;A25:R;A27:R;A30:S | CHEMBL2104358 | 2 | 3 | 14,867 | [
"\n RDKit 3D\n\n 74 78 0 0 0 0 0 0 0 0999 V2000\n 8.6075 0.2554 0.0961 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.5828 0.8323 0.5752 O 0 0 0 0 0 0 0 0 0 0 0 0\n 6.3916 0.4512 0.6321 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.2279 -0.9333 0.3967 C ... |
CHEMBL2103834::en2_A2:S;A7:S;A12:S;A14:R;A16:S;A18:R;A20:S;A22:S;A24:R;A27:R;A35:S;A38:R;A42:S;A44:R;A49:S;A58:R;A61:S;A63:S;A65:S;A67:S;A70:S | CHEMBL2103834 | 2 | 11 | 14,870 | [
"\n RDKit 3D\n\n160163 0 0 0 0 0 0 0 0999 V2000\n -6.5735 -2.5922 -5.0305 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.9118 -2.7422 -3.5139 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.6034 -1.0881 -3.0492 C 0 0 2 0 0 0 0 0 0 0 0 0\n -4.1520 -1.1246 -2.6133 O ... |
CHEMBL2104331::en2_A7:R;A11:S;A26:S;A28:S | CHEMBL2104331 | 2 | 7 | 14,881 | [
"\n RDKit 3D\n\n100101 0 0 0 0 0 0 0 0999 V2000\n -8.2543 -5.7727 0.7724 C 0 0 0 0 0 0 0 0 0 0 0 0\n -7.6541 -5.1890 1.9281 O 0 0 0 0 0 0 0 0 0 0 0 0\n -7.1619 -3.7021 1.5462 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.7060 -3.7649 0.8435 C ... |
CHEMBL2104358::en4_A12:R;A15:R;A16:R;A19:S;A25:R;A27:R;A30:S | CHEMBL2104358 | 4 | 3 | 14,888 | [
"\n RDKit 3D\n\n 74 78 0 0 0 0 0 0 0 0999 V2000\n 7.2348 1.8617 -3.4931 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.9330 1.8261 -2.0465 O 0 0 0 0 0 0 0 0 0 0 0 0\n 6.1099 1.1397 -1.5035 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.6548 0.0024 -2.1663 C ... |
CHEMBL2104398::en3_A2:R;A4:R;A6:R;A8:R;A12:R;A14:R;A17:R;A19:S;A21:S | CHEMBL2104398 | 3 | 3 | 14,891 | [
"\n RDKit 3D\n\n 47 47 0 0 0 0 0 0 0 0999 V2000\n -2.9567 -1.0696 3.2154 O 0 0 0 0 0 0 0 0 0 0 0 0\n -2.7913 0.0220 2.7461 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.1809 0.2411 1.2637 C 0 0 1 0 0 0 0 0 0 0 0 0\n -3.1805 1.5396 0.8418 O ... |
CHEMBL2103959::en4_A1:S;A3:R;A5:R;A6:R;A11:R;A13:S;A14:R;A19:R;A21:S;A24:S;A26:S;A29:S;A30:S;A33:S;A35:S;A42:S;A47:R;A51:S;A54:R;A57:R;A61:R | CHEMBL2103959 | 4 | 8 | 14,894 | [
"\n RDKit 3D\n\n129136 0 0 0 0 0 0 0 0999 V2000\n 7.7427 1.4667 -1.6927 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.1546 0.6598 -2.0456 C 0 0 2 0 0 0 0 0 0 0 0 0\n 9.4747 -0.3670 -1.4348 O 0 0 0 0 0 0 0 0 0 0 0 0\n 9.8070 -0.4070 -0.0579 C ... |
CHEMBL2104401::en4_A13:S;A24:R;A26:R;A28:S;A30:S;A32:S | CHEMBL2104401 | 4 | 3 | 14,902 | [
"\n RDKit 3D\n\n 87 91 0 0 0 0 0 0 0 0999 V2000\n 8.2765 1.9284 2.9328 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.6080 1.3349 1.7794 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.4311 0.1536 1.8090 O 0 0 0 0 0 0 0 0 0 0 0 0\n 7.0083 -0.4253 0.6195 C ... |
CHEMBL2104361::en0_A7:R;A13:R;A15:R;A16:S;A18:S;A26:S;A28:S;A30:R;A33:R | CHEMBL2104361 | 0 | 1 | 14,905 | [
"\n RDKit 3D\n\n 69 73 0 0 0 0 0 0 0 0999 V2000\n 3.7164 3.0403 0.3130 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.1142 1.6154 0.2836 O 0 0 0 0 0 0 0 0 0 0 0 0\n 3.3751 1.1839 -0.9164 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.8553 1.0303 -1.1189 O ... |
CHEMBL2104361::en2_A7:R;A13:S;A15:R;A16:S;A18:S;A26:S;A28:S;A30:R;A33:R | CHEMBL2104361 | 2 | 1 | 14,906 | [
"\n RDKit 3D\n\n 69 73 0 0 0 0 0 0 0 0999 V2000\n -5.9157 1.3947 1.4281 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.6460 1.9226 1.2902 O 0 0 0 0 0 0 0 0 0 0 0 0\n -3.6365 1.4563 0.5531 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.6972 2.3524 -0.0302 O ... |
CHEMBL2104398::en4_A2:S;A4:S;A6:S;A8:R;A12:R;A14:R;A17:R;A19:S;A21:S | CHEMBL2104398 | 4 | 2 | 14,907 | [
"\n RDKit 3D\n\n 47 47 0 0 0 0 0 0 0 0999 V2000\n 6.0630 -0.5432 0.6657 O 0 0 0 0 0 0 0 0 0 0 0 0\n 5.4173 0.3632 1.2721 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.4856 1.1053 0.1822 C 0 0 2 0 0 0 0 0 0 0 0 0\n 3.9732 2.2530 0.6308 O ... |
CHEMBL2104401::en0_A13:S;A24:R;A26:S;A28:S;A30:S;A32:S | CHEMBL2104401 | 0 | 5 | 14,909 | [
"\n RDKit 3D\n\n 87 91 0 0 0 0 0 0 0 0999 V2000\n 0.8198 -0.1589 6.4756 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.4834 0.5409 5.4900 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.8885 0.5882 4.2248 O 0 0 0 0 0 0 0 0 0 0 0 0\n 1.3298 -0.5954 3.4797 C ... |
CHEMBL2104401::en3_A13:R;A24:S;A26:S;A28:S;A30:S;A32:S | CHEMBL2104401 | 3 | 3 | 14,914 | [
"\n RDKit 3D\n\n 87 91 0 0 0 0 0 0 0 0999 V2000\n 7.0702 0.0759 -2.5923 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.2787 -1.2376 -1.9254 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.8238 -1.6016 -0.7429 O 0 0 0 0 0 0 0 0 0 0 0 0\n 6.7362 -0.8896 0.4239 C ... |
CHEMBL2104401::en1_A13:R;A24:R;A26:S;A28:S;A30:S;A32:S | CHEMBL2104401 | 1 | 4 | 14,917 | [
"\n RDKit 3D\n\n 87 91 0 0 0 0 0 0 0 0999 V2000\n 4.6710 1.1642 -2.9963 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.3854 0.2426 -1.7128 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.5933 -0.6532 -1.4034 O 0 0 0 0 0 0 0 0 0 0 0 0\n 5.1604 -1.5212 -0.3707 C ... |
CHEMBL2104438::en0_A10:R;A29:R | CHEMBL2104438 | 0 | 5 | 14,921 | [
"\n RDKit 3D\n\n 46 49 0 0 0 0 0 0 0 0999 V2000\n -8.6629 1.8386 0.9973 N 0 0 0 0 0 0 0 0 0 0 0 0\n -7.4312 1.6654 0.3868 C 0 0 0 0 0 0 0 0 0 0 0 0\n -6.2841 1.3730 0.7693 N 0 0 0 0 0 0 0 0 0 0 0 0\n -5.2184 1.4437 -0.1990 C ... |
CHEMBL2104438::en1_A10:S;A29:R | CHEMBL2104438 | 1 | 6 | 14,926 | [
"\n RDKit 3D\n\n 46 49 0 0 0 0 0 0 0 0999 V2000\n -6.1740 -1.6670 4.0945 N 0 0 0 0 0 0 0 0 0 0 0 0\n -5.9657 -0.7825 3.3986 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.9760 -0.3527 2.5783 N 0 0 0 0 0 0 0 0 0 0 0 0\n -5.0778 0.7473 1.8387 C ... |
CHEMBL2104453::en0_A6:S;A22:S | CHEMBL2104453 | 0 | 1 | 14,932 | [
"\n RDKit 3D\n\n 61 64 0 0 0 0 0 0 0 0999 V2000\n 7.1225 -0.3841 1.0555 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.2019 -0.4929 0.1815 O 0 0 0 0 0 0 0 0 0 0 0 0\n 4.9564 -0.5935 0.5264 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.0950 -0.6169 -0.5011 C ... |
CHEMBL2104453::en1_A6:R;A22:S | CHEMBL2104453 | 1 | 1 | 14,933 | [
"\n RDKit 3D\n\n 61 64 0 0 0 0 0 0 0 0999 V2000\n 6.6898 -3.1669 -1.2718 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.5771 -3.5367 -0.4529 O 0 0 0 0 0 0 0 0 0 0 0 0\n 4.5134 -2.6080 -0.8369 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.5304 -1.7823 -1.9289 C ... |
CHEMBL2104361::en1_A7:S;A13:R;A15:R;A16:S;A18:S;A26:S;A28:S;A30:R;A33:R | CHEMBL2104361 | 1 | 2 | 14,934 | [
"\n RDKit 3D\n\n 69 73 0 0 0 0 0 0 0 0999 V2000\n -3.1781 -2.9294 1.6534 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.5145 -2.0854 0.9836 O 0 0 0 0 0 0 0 0 0 0 0 0\n -3.3434 -1.3275 0.0411 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.4488 -0.8770 0.6364 O ... |
CHEMBL2104438::en3_A10:S;A29:S | CHEMBL2104438 | 3 | 5 | 14,936 | [
"\n RDKit 3D\n\n 46 49 0 0 0 0 0 0 0 0999 V2000\n 3.0235 2.2545 1.4298 N 0 0 0 0 0 0 0 0 0 0 0 0\n 3.9171 1.5084 0.6069 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.7202 0.6106 0.0009 N 0 0 0 0 0 0 0 0 0 0 0 0\n 4.7580 0.2815 -0.9501 C ... |
CHEMBL2104436::en0_A4:R;A13:S;A14:R;A19:S;A20:S | CHEMBL2104436 | 0 | 1 | 14,941 | [
"\n RDKit 3D\n\n 45 49 0 0 0 0 0 0 0 0999 V2000\n 3.9269 -0.4214 -1.0189 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.6055 -0.3146 -0.8528 N 0 0 0 0 0 0 0 0 0 0 0 0\n 1.9419 -0.4229 -2.0739 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.5863 0.0511 -2.0405 C ... |
CHEMBL2104438::en4_A10:R;A29:R | CHEMBL2104438 | 4 | 6 | 14,942 | [
"\n RDKit 3D\n\n 46 49 0 0 0 0 0 0 0 0999 V2000\n -6.4201 -1.5557 -3.5306 N 0 0 0 0 0 0 0 0 0 0 0 0\n -5.6916 -1.2140 -2.3658 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.3000 -1.6337 -1.3209 N 0 0 0 0 0 0 0 0 0 0 0 0\n -4.5054 -0.8807 -0.4636 C ... |
CHEMBL2104453::en2_A6:S;A22:R | CHEMBL2104453 | 2 | 1 | 14,948 | [
"\n RDKit 3D\n\n 61 64 0 0 0 0 0 0 0 0999 V2000\n 7.0856 -1.6904 1.6753 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.1345 -2.4260 0.9960 O 0 0 0 0 0 0 0 0 0 0 0 0\n 4.8862 -1.8295 1.2559 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.6058 -0.9293 2.2131 C ... |
CHEMBL2104401::en2_A13:S;A24:S;A26:S;A28:S;A30:S;A32:S | CHEMBL2104401 | 2 | 2 | 14,949 | [
"\n RDKit 3D\n\n 87 91 0 0 0 0 0 0 0 0999 V2000\n 7.8016 2.0954 0.5810 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.5760 0.7302 -0.0141 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.7288 0.1173 -0.7550 O 0 0 0 0 0 0 0 0 0 0 0 0\n 6.9279 -0.7082 -0.0173 C ... |
CHEMBL2104453::en3_A6:R;A22:R | CHEMBL2104453 | 3 | 2 | 14,951 | [
"\n RDKit 3D\n\n 61 64 0 0 0 0 0 0 0 0999 V2000\n 6.6009 1.1368 -0.4250 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.7188 0.7629 0.6876 O 0 0 0 0 0 0 0 0 0 0 0 0\n 4.6220 0.2826 0.3802 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.4826 -0.4423 -0.8079 C ... |
CHEMBL2104438::en2_A10:R;A29:S | CHEMBL2104438 | 2 | 4 | 14,953 | [
"\n RDKit 3D\n\n 46 49 0 0 0 0 0 0 0 0999 V2000\n -8.4729 -1.2746 1.1578 N 0 0 0 0 0 0 0 0 0 0 0 0\n -7.1966 -0.8817 1.0456 C 0 0 0 0 0 0 0 0 0 0 0 0\n -6.7665 -0.2209 -0.1005 N 0 0 0 0 0 0 0 0 0 0 0 0\n -5.4504 0.3480 -0.0225 C ... |
CHEMBL2104436::en1_A4:R;A13:R;A14:R;A19:S;A20:S | CHEMBL2104436 | 1 | 1 | 14,957 | [
"\n RDKit 3D\n\n 45 49 0 0 0 0 0 0 0 0999 V2000\n 3.7133 -0.5189 -0.7220 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.3751 -0.9467 -0.5689 N 0 0 0 0 0 0 0 0 0 0 0 0\n 1.7066 0.1082 -1.5327 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.2803 -0.1999 -1.5971 C ... |
CHEMBL2104469::en0_A11:S;A24:S | CHEMBL2104469 | 0 | 2 | 14,958 | [
"\n RDKit 3D\n\n 42 44 0 0 0 0 0 0 0 0999 V2000\n -6.1730 -1.1990 1.0386 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.8181 -0.0847 0.6999 O 0 0 0 0 0 0 0 0 0 0 0 0\n -5.1247 0.1967 -0.5404 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.5721 -0.1929 -0.4610 C ... |
CHEMBL2104361::en3_A7:S;A13:S;A15:R;A16:S;A18:S;A26:S;A28:S;A30:R;A33:R | CHEMBL2104361 | 3 | 1 | 14,960 | [
"\n RDKit 3D\n\n 69 73 0 0 0 0 0 0 0 0999 V2000\n -4.5580 3.2142 -0.7912 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.5551 2.6176 0.3063 O 0 0 0 0 0 0 0 0 0 0 0 0\n -3.3191 1.4468 0.3920 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.5612 1.1254 1.5523 O ... |
CHEMBL2104469::en2_A11:S;A24:R | CHEMBL2104469 | 2 | 2 | 14,961 | [
"\n RDKit 3D\n\n 42 44 0 0 0 0 0 0 0 0999 V2000\n 4.9287 -0.3407 2.0164 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.0030 0.7454 1.5395 O 0 0 0 0 0 0 0 0 0 0 0 0\n 4.9264 0.9636 0.1295 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.6489 0.4542 -0.3329 C ... |
CHEMBL2104469::en1_A11:R;A24:S | CHEMBL2104469 | 1 | 2 | 14,963 | [
"\n RDKit 3D\n\n 42 44 0 0 0 0 0 0 0 0999 V2000\n -6.4658 0.3922 0.8551 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.7300 -1.0206 0.6571 O 0 0 0 0 0 0 0 0 0 0 0 0\n -4.9657 -0.7635 -0.5379 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.5608 -0.0870 -0.4030 C ... |
CHEMBL2104380::en2_A15:R;A26:S;A36:R;A44:S;A46:R | CHEMBL2104380 | 2 | 11 | 14,965 | [
"\n RDKit 3D\n\n106110 0 0 0 0 0 0 0 0999 V2000\n 6.1079 -1.3046 -2.7090 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.4698 -0.1768 -2.7361 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.2277 -0.0923 -3.5898 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.3197 1.2530 -3.2622 C ... |
CHEMBL2104469::en4_A11:S;A24:S | CHEMBL2104469 | 4 | 2 | 14,976 | [
"\n RDKit 3D\n\n 42 44 0 0 0 0 0 0 0 0999 V2000\n -3.6397 3.4567 2.5130 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.6190 2.4804 1.9122 O 0 0 0 0 0 0 0 0 0 0 0 0\n -3.1421 2.0632 0.7904 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.0368 1.2027 0.0696 C ... |
CHEMBL2104408::en3_A1:S;A3:S;A5:S;A8:R;A9:S;A12:S;A14:R;A18:R;A25:S;A28:R;A29:R;A32:S;A34:S;A38:R;A39:R;A42:R | CHEMBL2104408 | 3 | 2 | 14,978 | [
"\n RDKit 3D\n\n108115 0 0 0 0 0 0 0 0999 V2000\n 1.2869 1.5408 -1.1398 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.8510 0.0281 -0.4093 C 0 0 1 0 0 0 0 0 0 0 0 0\n 3.3620 -0.0672 -0.6863 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.4806 0.5918 0.2173 C ... |
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