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 |
|---|---|---|---|---|---|
CHEMBL2104469::en3_A11:R;A24:R | CHEMBL2104469 | 3 | 2 | 14,980 | [
"\n RDKit 3D\n\n 42 44 0 0 0 0 0 0 0 0999 V2000\n -5.0221 -1.6844 1.8004 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.5887 -1.2447 0.8350 O 0 0 0 0 0 0 0 0 0 0 0 0\n -4.8935 -1.1569 -0.4120 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.4579 -0.5269 -0.4459 C ... |
CHEMBL2104454::en2_A4:R;A6:S;A7:S;A10:R;A16:S;A18:S;A20:R;A23:S;A25:S | CHEMBL2104454 | 2 | 1 | 14,982 | [
"\n RDKit 3D\n\n 66 70 0 0 0 0 0 0 0 0999 V2000\n -2.9620 2.6132 -2.1383 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.4807 1.5884 -0.9038 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.9309 2.0327 -0.7665 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.6813 2.0921 0.2805 O ... |
CHEMBL2104415::en1_A5:S;A7:R;A9:R;A15:R;A23:R;A24:R;A29:R;A33:R;A37:R;A44:R | CHEMBL2104415 | 1 | 1 | 14,983 | [
"\n RDKit 3D\n\n 99103 0 0 0 0 0 0 0 0999 V2000\n 3.5912 -4.2397 3.0130 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.2621 -3.1257 2.8126 O 0 0 0 0 0 0 0 0 0 0 0 0\n 4.1524 -2.3454 1.8668 N 0 0 0 0 0 0 0 0 0 0 0 0\n 3.9637 -1.2195 1.4520 C ... |
CHEMBL2104454::en0_A4:R;A6:R;A7:S;A10:R;A16:S;A18:S;A20:R;A23:S;A25:S | CHEMBL2104454 | 0 | 1 | 14,984 | [
"\n RDKit 3D\n\n 66 70 0 0 0 0 0 0 0 0999 V2000\n -2.8386 0.5282 -3.1433 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.1589 0.6308 -1.6006 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.3640 1.6864 -1.5284 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.9253 1.4557 -0.9795 O ... |
CHEMBL2104468::en2_A2:R;A4:S;A7:R;A8:R;A23:R;A26:S | CHEMBL2104468 | 2 | 1 | 14,985 | [
"\n RDKit 3D\n\n 60 64 0 0 0 0 0 0 0 0999 V2000\n -6.7217 -1.5433 2.1698 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.9762 -1.1730 1.4500 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.2668 -0.2172 0.3956 C 0 0 2 0 0 0 0 0 0 0 0 0\n -5.9902 0.8415 -0.0290 O ... |
CHEMBL2104415::en2_A5:R;A7:S;A9:S;A15:R;A23:S;A24:R;A29:R;A33:S;A37:S;A44:S | CHEMBL2104415 | 2 | 1 | 14,986 | [
"\n RDKit 3D\n\n 99103 0 0 0 0 0 0 0 0999 V2000\n 5.5355 -0.9961 -5.3662 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.5455 -1.3008 -4.3579 O 0 0 0 0 0 0 0 0 0 0 0 0\n 5.0529 -1.0896 -3.0507 N 0 0 0 0 0 0 0 0 0 0 0 0\n 4.2716 -1.2009 -2.1339 C ... |
CHEMBL2104468::en4_A2:R;A4:R;A7:S;A8:R;A23:R;A26:S | CHEMBL2104468 | 4 | 2 | 14,987 | [
"\n RDKit 3D\n\n 60 64 0 0 0 0 0 0 0 0999 V2000\n 2.0250 -2.0301 2.6634 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.9122 -1.5289 2.2174 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.9389 -0.4773 1.5543 C 0 0 2 0 0 0 0 0 0 0 0 0\n 5.2688 -1.1365 1.7565 O ... |
CHEMBL2104415::en4_A5:R;A7:R;A9:S;A15:S;A23:R;A24:R;A29:S;A33:S;A37:S;A44:R | CHEMBL2104415 | 4 | 1 | 14,989 | [
"\n RDKit 3D\n\n 99103 0 0 0 0 0 0 0 0999 V2000\n 5.7966 0.1420 -4.6192 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.8818 0.1896 -3.5537 O 0 0 0 0 0 0 0 0 0 0 0 0\n 4.8667 -0.6459 -2.6412 N 0 0 0 0 0 0 0 0 0 0 0 0\n 4.0495 -0.6211 -1.7604 C ... |
CHEMBL2104468::en1_A2:S;A4:R;A7:R;A8:R;A23:R;A26:S | CHEMBL2104468 | 1 | 1 | 14,990 | [
"\n RDKit 3D\n\n 60 64 0 0 0 0 0 0 0 0999 V2000\n -7.4026 0.2459 -1.3440 C 0 0 0 0 0 0 0 0 0 0 0 0\n -6.3128 0.2338 -0.6110 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.0739 0.8162 0.0988 C 0 0 1 0 0 0 0 0 0 0 0 0\n -4.5892 2.0967 -0.2845 O ... |
CHEMBL2104484::en2_A12:R;A13:R;A16:S;A18:S | CHEMBL2104484 | 2 | 3 | 14,991 | [
"\n RDKit 3D\n\n 44 47 0 0 0 0 0 0 0 0999 V2000\n 6.3369 -1.5769 -0.7506 N 0 0 0 0 0 0 0 0 0 0 0 0\n 5.1975 -1.2791 -1.6444 S 0 0 0 0 0 0 0 0 0 0 0 0\n 4.2131 -2.0483 -1.5879 O 0 0 0 0 0 0 0 0 0 0 0 0\n 5.9266 -0.8349 -2.9488 O ... |
CHEMBL2104484::en1_A12:S;A13:S;A16:R;A18:S | CHEMBL2104484 | 1 | 3 | 14,994 | [
"\n RDKit 3D\n\n 44 47 0 0 0 0 0 0 0 0999 V2000\n 4.8475 0.3026 -2.6611 N 0 0 0 0 0 0 0 0 0 0 0 0\n 5.8202 -0.0645 -1.1708 S 0 0 0 0 0 0 0 0 0 0 0 0\n 6.3030 1.4478 -0.8041 O 0 0 0 0 0 0 0 0 0 0 0 0\n 6.8016 -0.9581 -1.3503 O ... |
CHEMBL2104380::en3_A15:S;A26:S;A36:R;A44:S;A46:R | CHEMBL2104380 | 3 | 12 | 14,997 | [
"\n RDKit 3D\n\n106110 0 0 0 0 0 0 0 0999 V2000\n 6.6135 -1.6144 0.0327 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.6574 -0.4567 -0.5493 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.5545 -0.1558 -1.8135 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.9038 0.8680 0.4009 C ... |
CHEMBL2104415::en0_A5:S;A7:S;A9:R;A15:R;A23:S;A24:R;A29:R;A33:R;A37:R;A44:R | CHEMBL2104415 | 0 | 1 | 15,009 | [
"\n RDKit 3D\n\n 99103 0 0 0 0 0 0 0 0999 V2000\n 2.8187 -2.1101 4.3072 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.5908 -1.1391 3.6898 O 0 0 0 0 0 0 0 0 0 0 0 0\n 3.7625 -0.4441 3.0338 N 0 0 0 0 0 0 0 0 0 0 0 0\n 3.7053 0.5580 2.3246 C ... |
CHEMBL2104468::en3_A2:S;A4:S;A7:R;A8:R;A23:R;A26:S | CHEMBL2104468 | 3 | 1 | 15,010 | [
"\n RDKit 3D\n\n 60 64 0 0 0 0 0 0 0 0999 V2000\n -6.8272 -0.2044 2.0617 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.9867 -0.0533 1.3035 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.1269 0.5965 0.1820 C 0 0 1 0 0 0 0 0 0 0 0 0\n -5.8383 0.8574 -0.9518 O ... |
CHEMBL2104497::en1_A2:R;A7:S | CHEMBL2104497 | 1 | 4 | 15,011 | [
"\n RDKit 3D\n\n 49 51 0 0 0 0 0 0 0 0999 V2000\n -4.7156 0.2889 -3.1478 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.6795 0.1094 -1.7252 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.6825 1.0719 -0.8591 C 0 0 1 0 0 0 0 0 0 0 0 0\n -4.3227 1.6111 0.3557 C ... |
CHEMBL2104454::en1_A4:S;A6:R;A7:S;A10:R;A16:S;A18:S;A20:R;A23:S;A25:S | CHEMBL2104454 | 1 | 1 | 15,015 | [
"\n RDKit 3D\n\n 66 70 0 0 0 0 0 0 0 0999 V2000\n 4.0701 -2.9378 -0.3604 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.8530 -2.4646 -0.6805 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.6113 -2.4043 -2.1455 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.9062 -2.8427 0.1325 O ... |
CHEMBL2104484::en0_A12:R;A13:S;A16:R;A18:S | CHEMBL2104484 | 0 | 2 | 15,016 | [
"\n RDKit 3D\n\n 44 47 0 0 0 0 0 0 0 0999 V2000\n 3.9777 2.1234 1.0337 N 0 0 0 0 0 0 0 0 0 0 0 0\n 5.3914 0.9088 0.8764 S 0 0 0 0 0 0 0 0 0 0 0 0\n 6.3558 1.8329 0.0899 O 0 0 0 0 0 0 0 0 0 0 0 0\n 5.9118 0.5966 2.1944 O ... |
CHEMBL2104454::en3_A4:S;A6:S;A7:S;A10:R;A16:S;A18:S;A20:R;A23:S;A25:S | CHEMBL2104454 | 3 | 1 | 15,018 | [
"\n RDKit 3D\n\n 66 70 0 0 0 0 0 0 0 0999 V2000\n -3.4355 3.8270 -0.3276 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.8362 2.1961 -0.4465 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.3157 2.4204 -0.6979 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.4622 1.5773 0.6996 O ... |
CHEMBL2104415::en3_A5:R;A7:S;A9:R;A15:R;A23:S;A24:R;A29:S;A33:S;A37:R;A44:S | CHEMBL2104415 | 3 | 1 | 15,019 | [
"\n RDKit 3D\n\n 99103 0 0 0 0 0 0 0 0999 V2000\n 4.1779 -6.3262 1.2955 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.4851 -5.3489 1.3688 O 0 0 0 0 0 0 0 0 0 0 0 0\n 4.2824 -4.0618 0.9032 N 0 0 0 0 0 0 0 0 0 0 0 0\n 3.7831 -2.9818 0.7979 C ... |
CHEMBL2104497::en0_A2:S;A7:S | CHEMBL2104497 | 0 | 5 | 15,020 | [
"\n RDKit 3D\n\n 49 51 0 0 0 0 0 0 0 0999 V2000\n 3.8575 -2.8715 0.6730 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.8270 -2.0919 -0.1025 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.9235 -0.4026 0.1640 C 0 0 2 0 0 0 0 0 0 0 0 0\n 4.4222 -0.0715 1.5853 C ... |
CHEMBL2104497::en2_A2:S;A7:R | CHEMBL2104497 | 2 | 5 | 15,025 | [
"\n RDKit 3D\n\n 49 51 0 0 0 0 0 0 0 0999 V2000\n -3.4351 0.3249 -2.9546 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.7541 -0.7371 -1.9399 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.2258 -0.7295 -0.5409 C 0 0 2 0 0 0 0 0 0 0 0 0\n -4.3250 -1.0572 0.3926 C ... |
CHEMBL2104468::en0_A2:R;A4:R;A7:R;A8:R;A23:R;A26:S | CHEMBL2104468 | 0 | 1 | 15,030 | [
"\n RDKit 3D\n\n 60 64 0 0 0 0 0 0 0 0999 V2000\n -5.6535 -2.6476 -1.2084 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.0864 -1.7579 -0.9550 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.4610 -0.2197 -0.8699 C 0 0 2 0 0 0 0 0 0 0 0 0\n -5.3333 0.6480 -1.4083 O ... |
CHEMBL2104489::en4_A4:R;A10:R;A11:S;A13:S;A20:R;A22:R;A25:S | CHEMBL2104489 | 4 | 1 | 15,031 | [
"\n RDKit 3D\n\n 63 66 0 0 0 0 0 0 0 0999 V2000\n 5.5846 0.4396 2.1897 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.9488 0.6388 1.0315 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.3284 1.7062 0.2640 O 0 0 0 0 0 0 0 0 0 0 0 0\n 3.9411 0.0959 0.8910 O ... |
CHEMBL2104497::en3_A2:R;A7:R | CHEMBL2104497 | 3 | 7 | 15,032 | [
"\n RDKit 3D\n\n 49 51 0 0 0 0 0 0 0 0999 V2000\n -3.2774 -2.6239 0.1840 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.0835 -1.6567 0.9011 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.4531 -0.1313 0.2888 C 0 0 1 0 0 0 0 0 0 0 0 0\n -4.1211 0.6893 1.3101 C ... |
CHEMBL2104489::en0_A4:R;A10:R;A11:R;A13:S;A20:R;A22:R;A25:S | CHEMBL2104489 | 0 | 1 | 15,039 | [
"\n RDKit 3D\n\n 63 66 0 0 0 0 0 0 0 0999 V2000\n 4.7890 1.7293 -2.5444 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.3949 1.0107 -1.1084 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.7728 1.6871 -0.0527 O 0 0 0 0 0 0 0 0 0 0 0 0\n 3.7069 0.1400 -1.2834 O ... |
CHEMBL2104521::en1_A1:R;A3:S | CHEMBL2104521 | 1 | 2 | 15,040 | [
"\n RDKit 3D\n\n 39 40 0 0 0 0 0 0 0 0999 V2000\n -2.6589 -1.6533 -1.7877 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.2550 -1.8806 -0.1880 C 0 0 1 0 0 0 0 0 0 0 0 0\n -0.7198 -1.5709 0.0690 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.1225 -0.1835 -0.1191 C ... |
CHEMBL2104521::en2_A1:S;A3:R | CHEMBL2104521 | 2 | 2 | 15,042 | [
"\n RDKit 3D\n\n 39 40 0 0 0 0 0 0 0 0999 V2000\n -2.6447 -2.4813 -0.0656 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.2899 -1.5800 -0.9895 C 0 0 2 0 0 0 0 0 0 0 0 0\n -0.7645 -1.0802 -1.1535 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.1361 -0.2910 0.0015 C ... |
CHEMBL2104521::en3_A1:R;A3:R | CHEMBL2104521 | 3 | 2 | 15,044 | [
"\n RDKit 3D\n\n 39 40 0 0 0 0 0 0 0 0999 V2000\n -1.5213 -2.1051 -0.8328 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.2733 -1.4313 0.2059 C 0 0 1 0 0 0 0 0 0 0 0 0\n -1.3904 -0.6051 1.3119 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.3249 0.4250 0.8118 C ... |
CHEMBL2104454::en4_A4:R;A6:R;A7:R;A10:R;A16:S;A18:S;A20:R;A23:S;A25:S | CHEMBL2104454 | 4 | 1 | 15,046 | [
"\n RDKit 3D\n\n 66 70 0 0 0 0 0 0 0 0999 V2000\n -5.1690 2.1457 -0.5153 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.6452 1.5621 -0.7910 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.3545 2.1515 -2.2901 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.5644 2.3350 -0.0067 O ... |
CHEMBL2104521::en0_A1:S;A3:S | CHEMBL2104521 | 0 | 2 | 15,047 | [
"\n RDKit 3D\n\n 39 40 0 0 0 0 0 0 0 0999 V2000\n -2.8675 2.6856 0.8468 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.2292 1.0682 0.8406 C 0 0 2 0 0 0 0 0 0 0 0 0\n -0.7110 1.3138 0.4923 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.0841 -0.1445 0.3654 C ... |
CHEMBL2104498::en2_A7:R;A11:R;A12:R;A17:R | CHEMBL2104498 | 2 | 4 | 15,049 | [
"\n RDKit 3D\n\n 65 65 0 0 0 0 0 0 0 0999 V2000\n -5.8556 -2.3354 0.4518 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.7219 -1.2417 -0.2520 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.7023 -0.0157 0.3193 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.6372 1.2509 -0.4710 C ... |
CHEMBL2104522::en2_A8:S;A10:R | CHEMBL2104522 | 2 | 4 | 15,053 | [
"\n RDKit 3D\n\n 62 64 0 0 0 0 0 0 0 0999 V2000\n 7.0585 -0.4422 -2.5634 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.7142 -0.7708 -1.0577 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.2262 -0.8826 -1.0694 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.9422 -1.9466 -0.1715 S ... |
CHEMBL2104498::en1_A7:S;A11:S;A12:R;A17:R | CHEMBL2104498 | 1 | 4 | 15,057 | [
"\n RDKit 3D\n\n 65 65 0 0 0 0 0 0 0 0999 V2000\n -7.0314 2.1293 -1.9578 C 0 0 0 0 0 0 0 0 0 0 0 0\n -6.1715 2.4615 -0.6510 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.6334 2.4032 -0.7580 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.1591 0.9098 -0.4531 C ... |
CHEMBL2104498::en0_A7:R;A11:S;A12:R;A17:R | CHEMBL2104498 | 0 | 6 | 15,061 | [
"\n RDKit 3D\n\n 65 65 0 0 0 0 0 0 0 0999 V2000\n -5.9606 -1.9722 0.6064 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.3699 -1.9561 0.8453 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.9524 -0.2925 1.1462 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.1079 0.6002 -0.0363 C ... |
CHEMBL2104498::en3_A7:S;A11:R;A12:R;A17:R | CHEMBL2104498 | 3 | 4 | 15,067 | [
"\n RDKit 3D\n\n 65 65 0 0 0 0 0 0 0 0999 V2000\n -7.3372 0.2796 -2.0285 C 0 0 0 0 0 0 0 0 0 0 0 0\n -7.0402 -0.0318 -0.4190 C 0 0 0 0 0 0 0 0 0 0 0 0\n -6.1892 -1.0459 -0.0231 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.7266 -1.2724 -0.6685 C ... |
CHEMBL2104489::en2_A4:R;A10:S;A11:R;A13:S;A20:R;A22:R;A25:S | CHEMBL2104489 | 2 | 1 | 15,071 | [
"\n RDKit 3D\n\n 63 66 0 0 0 0 0 0 0 0999 V2000\n 3.1203 2.6531 -2.4084 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.6378 1.1295 -1.7296 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.6486 0.7310 -2.0830 O 0 0 0 0 0 0 0 0 0 0 0 0\n 2.9195 0.9181 -0.7861 O ... |
CHEMBL2104498::en4_A7:R;A11:S;A12:S;A17:R | CHEMBL2104498 | 4 | 4 | 15,072 | [
"\n RDKit 3D\n\n 65 65 0 0 0 0 0 0 0 0999 V2000\n -6.8782 3.2545 -0.6518 C 0 0 0 0 0 0 0 0 0 0 0 0\n -6.0630 1.7610 -0.8836 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.5494 2.0563 -0.5415 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.7191 0.6847 -0.7063 C ... |
CHEMBL2104522::en0_A8:S;A10:S | CHEMBL2104522 | 0 | 3 | 15,076 | [
"\n RDKit 3D\n\n 62 64 0 0 0 0 0 0 0 0999 V2000\n -8.6264 0.6311 1.0133 C 0 0 0 0 0 0 0 0 0 0 0 0\n -7.6138 1.6215 1.3262 C 0 0 0 0 0 0 0 0 0 0 0 0\n -8.3545 3.1439 1.4444 C 0 0 0 0 0 0 0 0 0 0 0 0\n -6.3581 1.9782 -0.1199 S ... |
CHEMBL2104489::en1_A4:S;A10:R;A11:R;A13:S;A20:R;A22:R;A25:S | CHEMBL2104489 | 1 | 1 | 15,079 | [
"\n RDKit 3D\n\n 63 66 0 0 0 0 0 0 0 0999 V2000\n 5.1382 -2.1840 -0.0980 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.2515 -1.6638 -0.8935 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.2970 -1.4633 -2.0907 O 0 0 0 0 0 0 0 0 0 0 0 0\n 3.4535 -0.8218 -0.1653 O ... |
CHEMBL2104538::en1_A9:S | CHEMBL2104538 | 1 | 1 | 15,080 | [
"\n RDKit 3D\n\n 45 47 0 0 0 0 0 0 0 0999 V2000\n -5.8618 -2.7297 -0.5498 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.3702 -2.3885 -0.6823 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.7628 -1.5644 0.5818 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.3472 -1.0474 0.3567 N ... |
CHEMBL2104522::en3_A8:R;A10:R | CHEMBL2104522 | 3 | 5 | 15,081 | [
"\n RDKit 3D\n\n 62 64 0 0 0 0 0 0 0 0999 V2000\n 7.6055 0.8085 -1.4600 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.5043 0.9720 0.1070 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.7559 2.4798 0.2836 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.8278 -0.2330 1.0318 S ... |
CHEMBL2104532::en1_A8:R;A14:R | CHEMBL2104532 | 1 | 3 | 15,086 | [
"\n RDKit 3D\n\n 47 48 0 0 0 0 0 0 0 0999 V2000\n -7.9149 1.0351 0.8934 C 0 0 0 0 0 0 0 0 0 0 0 0\n -6.6121 0.7112 1.6908 O 0 0 0 0 0 0 0 0 0 0 0 0\n -5.4436 0.6697 0.9780 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.3240 0.4716 -0.4255 C ... |
CHEMBL2104514::en0_A7:S;A13:R;A14:R;A16:R | CHEMBL2104514 | 0 | 6 | 15,089 | [
"\n RDKit 3D\n\n 45 44 0 0 0 0 0 0 0 0999 V2000\n 3.8249 -0.9281 -1.5868 N 0 0 0 0 0 0 0 0 0 0 0 0\n 4.3251 0.2359 0.4982 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.3377 1.6888 -0.0520 N 0 0 0 0 0 0 0 0 0 0 0 0\n 0.9994 -1.2255 1.8159 N ... |
CHEMBL2104538::en0_A9:R | CHEMBL2104538 | 0 | 1 | 15,095 | [
"\n RDKit 3D\n\n 45 47 0 0 0 0 0 0 0 0999 V2000\n 4.7381 3.5249 -0.6830 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.6635 2.3464 -0.6427 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.1860 2.2383 0.7611 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.1322 1.2884 0.7131 N ... |
CHEMBL2104532::en0_A8:S;A14:R | CHEMBL2104532 | 0 | 4 | 15,096 | [
"\n RDKit 3D\n\n 47 48 0 0 0 0 0 0 0 0999 V2000\n -7.7206 -0.4607 -0.7762 C 0 0 0 0 0 0 0 0 0 0 0 0\n -6.5650 -1.5339 -0.9331 O 0 0 0 0 0 0 0 0 0 0 0 0\n -5.2766 -0.9224 -0.6065 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.1832 -1.9140 -0.8820 C ... |
CHEMBL2104532::en2_A8:S;A14:S | CHEMBL2104532 | 2 | 4 | 15,100 | [
"\n RDKit 3D\n\n 47 48 0 0 0 0 0 0 0 0999 V2000\n -7.3337 2.4382 0.0345 C 0 0 0 0 0 0 0 0 0 0 0 0\n -6.9048 1.1395 0.9430 O 0 0 0 0 0 0 0 0 0 0 0 0\n -5.5901 0.9028 0.9041 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.2595 -0.2748 1.7008 C ... |
CHEMBL2104514::en3_A4:S;A6:S;A7:R;A13:S;A16:S;A19:S | CHEMBL2104514 | 3 | 6 | 15,104 | [
"\n RDKit 3D\n\n 45 46 0 0 0 0 0 0 0 0999 V2000\n 3.7822 -0.8046 0.8986 N 0 0 0 0 0 0 0 0 0 0 0 0\n 3.4707 -0.1338 -0.0407 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.2905 1.2842 0.0141 N 0 0 0 0 0 0 0 0 0 0 0 0\n 2.3848 0.1566 -1.7288 N ... |
CHEMBL2104380::en1_A15:S;A26:R;A36:R;A44:S;A46:R | CHEMBL2104380 | 1 | 16 | 15,110 | [
"\n RDKit 3D\n\n106110 0 0 0 0 0 0 0 0999 V2000\n 2.1070 1.9152 -0.9390 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.6193 1.7278 -0.3026 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.8415 3.0864 0.7121 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.7052 1.8730 -1.4578 C ... |
CHEMBL2104514::en2_A1:S;A4:S;A7:R;A13:S;A14:R;A15:S;A16:S;A19:S | CHEMBL2104514 | 2 | 1 | 15,126 | [
"\n RDKit 3D\n\n 45 47 0 0 0 0 0 0 0 0999 V2000\n -3.3646 -1.0669 -1.1283 N 0 0 0 0 0 0 0 0 0 0 0 0\n -4.3859 -0.0930 0.3136 C 0 0 2 0 0 0 0 0 0 0 0 0\n -5.6296 0.7420 0.2407 N 0 0 0 0 0 0 0 0 0 0 0 0\n -3.4470 0.3577 1.4645 N ... |
CHEMBL2104560::en0_A5:S;A16:S | CHEMBL2104560 | 0 | 1 | 15,127 | [
"\n RDKit 3D\n\n 43 44 0 0 0 0 0 0 0 0999 V2000\n 3.7011 -0.9506 -0.5031 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.9521 -1.0452 0.8640 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.9292 0.0627 0.6430 O 0 0 0 0 0 0 0 0 0 0 0 0\n 0.8770 -0.1815 1.3256 C ... |
CHEMBL2104532::en3_A8:R;A14:S | CHEMBL2104532 | 3 | 3 | 15,128 | [
"\n RDKit 3D\n\n 47 48 0 0 0 0 0 0 0 0999 V2000\n 7.5419 1.0908 0.4801 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.7368 0.3856 1.5454 O 0 0 0 0 0 0 0 0 0 0 0 0\n 5.5262 0.2159 1.1331 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.7741 -0.2983 2.1693 C ... |
CHEMBL2104560::en1_A5:R;A16:S | CHEMBL2104560 | 1 | 1 | 15,131 | [
"\n RDKit 3D\n\n 43 44 0 0 0 0 0 0 0 0999 V2000\n 3.8388 -0.0612 -1.0783 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.6992 -0.4994 -1.8327 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.5795 -0.1993 -0.9438 O 0 0 0 0 0 0 0 0 0 0 0 0\n 0.4881 -0.5676 -1.4684 C ... |
CHEMBL2104522::en4_A8:S;A10:S | CHEMBL2104522 | 4 | 7 | 15,132 | [
"\n RDKit 3D\n\n 62 64 0 0 0 0 0 0 0 0999 V2000\n -9.1327 -0.7788 1.0858 C 0 0 0 0 0 0 0 0 0 0 0 0\n -7.5632 -0.7118 1.3944 C 0 0 0 0 0 0 0 0 0 0 0 0\n -6.8253 -1.6696 2.0423 C 0 0 0 0 0 0 0 0 0 0 0 0\n -6.7131 -0.2099 -0.2793 S ... |
CHEMBL2104522::en1_A8:R;A10:S | CHEMBL2104522 | 1 | 5 | 15,139 | [
"\n RDKit 3D\n\n 62 64 0 0 0 0 0 0 0 0999 V2000\n -9.2975 -1.0962 -0.6997 C 0 0 0 0 0 0 0 0 0 0 0 0\n -7.8824 -0.5541 -0.5867 C 0 0 0 0 0 0 0 0 0 0 0 0\n -7.7955 0.7153 0.5009 C 0 0 0 0 0 0 0 0 0 0 0 0\n -6.4489 -1.6386 -0.3239 S ... |
CHEMBL2104560::en3_A5:R;A16:R | CHEMBL2104560 | 3 | 1 | 15,144 | [
"\n RDKit 3D\n\n 43 44 0 0 0 0 0 0 0 0999 V2000\n 2.9569 -2.3751 -0.0417 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.8929 -1.1017 0.4254 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.6225 -0.3781 0.2028 O 0 0 0 0 0 0 0 0 0 0 0 0\n 1.3983 -0.0744 -1.0363 C ... |
CHEMBL2104567::en1_A7:R;A16:R | CHEMBL2104567 | 1 | 3 | 15,145 | [
"\n RDKit 3D\n\n 39 40 0 0 0 0 0 0 0 0999 V2000\n -4.7225 0.9307 -3.9767 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.2130 0.3410 -2.5816 O 0 0 0 0 0 0 0 0 0 0 0 0\n -2.8236 0.4172 -2.5528 N 0 0 0 0 0 0 0 0 0 0 0 0\n -2.1852 0.0298 -1.4646 C ... |
CHEMBL2104567::en2_A7:S;A16:S | CHEMBL2104567 | 2 | 2 | 15,148 | [
"\n RDKit 3D\n\n 39 40 0 0 0 0 0 0 0 0999 V2000\n 2.2357 3.3230 2.2985 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.9707 2.0191 1.8034 O 0 0 0 0 0 0 0 0 0 0 0 0\n 2.1016 1.4989 1.0552 N 0 0 0 0 0 0 0 0 0 0 0 0\n 2.5994 0.4103 0.4511 C ... |
CHEMBL2104489::en3_A4:S;A10:S;A11:R;A13:S;A20:R;A22:R;A25:S | CHEMBL2104489 | 3 | 1 | 15,150 | [
"\n RDKit 3D\n\n 63 66 0 0 0 0 0 0 0 0999 V2000\n -5.7929 -2.4027 0.3929 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.5831 -1.8559 -0.1830 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.9594 -2.0477 -1.1581 O 0 0 0 0 0 0 0 0 0 0 0 0\n -4.2668 -0.4922 0.3843 O ... |
CHEMBL2104567::en3_A7:R;A16:S | CHEMBL2104567 | 3 | 2 | 15,151 | [
"\n RDKit 3D\n\n 39 40 0 0 0 0 0 0 0 0999 V2000\n -3.7142 -2.4899 -0.7210 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.6423 -1.2763 -0.6522 O 0 0 0 0 0 0 0 0 0 0 0 0\n -2.3729 -0.5562 -0.3614 N 0 0 0 0 0 0 0 0 0 0 0 0\n -2.1203 0.6777 -0.3177 C ... |
CHEMBL2104560::en2_A5:S;A16:R | CHEMBL2104560 | 2 | 1 | 15,153 | [
"\n RDKit 3D\n\n 43 44 0 0 0 0 0 0 0 0999 V2000\n 2.5052 2.5913 2.1852 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.4881 2.2884 0.7788 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.4198 1.5954 0.4831 O 0 0 0 0 0 0 0 0 0 0 0 0\n 1.5782 0.9018 -0.6746 C ... |
CHEMBL2104408::en2_A1:R;A3:R;A5:S;A8:S;A9:R;A12:R;A14:R;A18:S;A25:R;A28:S;A29:R;A32:R;A34:R;A38:R;A39:S;A42:R | CHEMBL2104408 | 2 | 3 | 15,154 | [
"\n RDKit 3D\n\n108115 0 0 0 0 0 0 0 0999 V2000\n -1.9675 1.7485 -3.1169 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.1940 0.2093 -2.3550 C 0 0 2 0 0 0 0 0 0 0 0 0\n -3.6717 0.1547 -2.1912 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.1422 0.4197 -0.7915 C ... |
CHEMBL2104550::en1_A4:S;A11:R;A14:R;A21:S;A23:R;A30:S | CHEMBL2104550 | 1 | 1 | 15,157 | [
"\n RDKit 3D\n\n 49 54 0 0 0 0 0 0 0 0999 V2000\n -3.2585 0.7563 -3.4396 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.2360 0.5701 -1.8379 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.2727 1.7630 -1.1401 O 0 0 0 0 0 0 0 0 0 0 0 0\n -3.1352 -0.4970 -1.3670 O ... |
CHEMBL2104567::en4_A7:S;A16:R | CHEMBL2104567 | 4 | 3 | 15,158 | [
"\n RDKit 3D\n\n 39 40 0 0 0 0 0 0 0 0999 V2000\n -1.2231 -2.5015 2.1865 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.1440 -1.6284 1.3682 O 0 0 0 0 0 0 0 0 0 0 0 0\n -2.3859 -1.2643 0.8183 N 0 0 0 0 0 0 0 0 0 0 0 0\n -2.4800 -0.3166 0.0244 C ... |
CHEMBL2104567::en0_A7:S;A16:R | CHEMBL2104567 | 0 | 2 | 15,161 | [
"\n RDKit 3D\n\n 39 40 0 0 0 0 0 0 0 0999 V2000\n -2.4505 -3.9117 -0.9522 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.9887 -2.8572 -0.6524 O 0 0 0 0 0 0 0 0 0 0 0 0\n -2.0191 -1.6830 -0.3183 N 0 0 0 0 0 0 0 0 0 0 0 0\n -2.3287 -0.5201 -0.1246 C ... |
CHEMBL2104408::en4_A1:S;A3:R;A5:S;A8:R;A9:S;A12:R;A14:S;A18:R;A25:S;A28:S;A29:S;A32:S;A34:S;A38:S;A39:R;A42:S | CHEMBL2104408 | 4 | 3 | 15,163 | [
"\n RDKit 3D\n\n108115 0 0 0 0 0 0 0 0999 V2000\n 0.6615 0.4882 -1.2934 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.6757 -0.7580 -0.5669 C 0 0 1 0 0 0 0 0 0 0 0 0\n 3.1559 -0.0478 -0.5970 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.1075 -0.7639 0.4639 C ... |
CHEMBL2104408::en0_A1:S;A3:S;A5:S;A8:R;A9:R;A12:S;A14:S;A18:R;A25:S;A28:R;A29:S;A32:R;A34:S;A38:S;A39:R;A42:R | CHEMBL2104408 | 0 | 2 | 15,166 | [
"\n RDKit 3D\n\n108115 0 0 0 0 0 0 0 0999 V2000\n 1.2557 1.7226 -1.3449 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.7928 0.1974 -0.6205 C 0 0 1 0 0 0 0 0 0 0 0 0\n 3.2832 0.0206 -0.9101 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.4481 0.6460 -0.0384 C ... |
CHEMBL2104404::en4_A4:R;A8:R;A26:S;A34:R;A40:R;A48:R;A66:R;A74:R | CHEMBL2104404 | 4 | 3 | 15,168 | [
"\n RDKit 3D\n\n170174 0 0 0 0 0 0 0 0999 V2000\n 4.0215 -3.8079 1.8884 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.0922 -3.1476 2.7438 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.5797 -2.7109 4.1799 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.0108 -1.6072 2.0583 C ... |
CHEMBL2104404::en0_A4:R;A8:R;A26:R;A34:R;A40:R;A48:R;A66:R;A74:R | CHEMBL2104404 | 0 | 4 | 15,171 | [
"\n RDKit 3D\n\n170174 0 0 0 0 0 0 0 0999 V2000\n 0.2879 3.4033 -1.0697 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.8463 3.0017 -0.6081 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.7061 3.1334 -1.8958 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.1962 1.9125 0.2152 C ... |
CHEMBL2104550::en0_A4:R;A11:R;A14:R;A21:S;A23:R;A30:S | CHEMBL2104550 | 0 | 1 | 15,175 | [
"\n RDKit 3D\n\n 49 54 0 0 0 0 0 0 0 0999 V2000\n -4.3202 0.4096 -2.5444 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.4176 -0.8072 -1.6928 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.5542 -1.2997 -2.1646 O 0 0 0 0 0 0 0 0 0 0 0 0\n -3.6744 -0.6516 -0.3956 O ... |
CHEMBL2104550::en2_A4:R;A11:S;A14:S;A21:S;A23:R;A30:S | CHEMBL2104550 | 2 | 1 | 15,176 | [
"\n RDKit 3D\n\n 49 54 0 0 0 0 0 0 0 0999 V2000\n 4.2425 1.9412 -2.2883 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.1800 1.0335 -0.8701 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.3948 1.7232 0.2153 O 0 0 0 0 0 0 0 0 0 0 0 0\n 3.8900 -0.0411 -1.0765 O ... |
CHEMBL2104416::en1_A1:S;A3:R;A5:S;A8:R;A9:S;A12:S;A14:S;A17:R;A26:S;A29:R;A30:R;A33:S;A35:S;A38:R;A41:S;A44:S | CHEMBL2104416 | 1 | 3 | 15,177 | [
"\n RDKit 3D\n\n114121 0 0 0 0 0 0 0 0999 V2000\n -2.2570 1.8430 -2.9931 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.6228 1.8482 -1.4466 C 0 0 1 0 0 0 0 0 0 0 0 0\n -4.0009 1.4244 -1.2569 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.4338 1.4880 0.1830 C ... |
CHEMBL2104404::en2_A4:R;A8:S;A26:R;A34:R;A40:R;A48:R;A66:R;A74:R | CHEMBL2104404 | 2 | 4 | 15,180 | [
"\n RDKit 3D\n\n170174 0 0 0 0 0 0 0 0999 V2000\n -4.0239 4.2431 3.1790 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.9171 2.9410 3.5500 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.4556 3.1777 5.0102 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.3627 1.7344 3.2016 C ... |
CHEMBL2104540::en2_A4:R;A11:R;A16:S;A17:S;A20:R;A22:R;A25:S;A28:S | CHEMBL2104540 | 2 | 1 | 15,184 | [
"\n RDKit 3D\n\n 64 67 0 0 0 0 0 0 0 0999 V2000\n 3.7962 -1.9906 2.5749 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.0467 -1.1402 3.3507 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.8281 -0.8940 4.5177 O 0 0 0 0 0 0 0 0 0 0 0 0\n 2.4458 0.3244 2.3362 S ... |
CHEMBL2104380::en4_A15:R;A26:R;A36:S;A44:S;A46:R | CHEMBL2104380 | 4 | 17 | 15,185 | [
"\n RDKit 3D\n\n106110 0 0 0 0 0 0 0 0999 V2000\n 4.6677 0.9444 -2.3216 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.0003 1.0965 -0.7555 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.4923 0.2021 0.1581 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.8747 2.5698 -0.5294 C ... |
CHEMBL2104578::en2_A3:S;A13:S;A21:R | CHEMBL2104578 | 2 | 3 | 15,202 | [
"\n RDKit 3D\n\n 55 57 0 0 0 0 0 0 0 0999 V2000\n 0.6103 -2.8206 -0.1173 O 0 0 0 0 0 0 0 0 0 0 0 0\n 0.9942 -2.1970 -0.8366 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.2770 -2.3178 -2.1184 O 0 0 0 0 0 0 0 0 0 0 0 0\n 1.2434 -0.5215 -0.6459 C ... |
CHEMBL2104578::en0_A3:S;A13:R;A21:R | CHEMBL2104578 | 0 | 3 | 15,205 | [
"\n RDKit 3D\n\n 55 57 0 0 0 0 0 0 0 0999 V2000\n 2.4110 2.2352 0.2813 O 0 0 0 0 0 0 0 0 0 0 0 0\n 2.4638 1.2061 1.2509 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.4853 1.3221 2.1470 O 0 0 0 0 0 0 0 0 0 0 0 0\n 1.4385 0.4432 1.5952 C ... |
CHEMBL2104540::en0_A4:R;A11:S;A16:S;A17:S;A20:R;A22:R;A25:S;A28:S | CHEMBL2104540 | 0 | 1 | 15,208 | [
"\n RDKit 3D\n\n 64 67 0 0 0 0 0 0 0 0999 V2000\n 4.2473 -2.5876 -0.6410 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.7659 -2.4325 0.8070 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.9022 -2.8924 1.7845 O 0 0 0 0 0 0 0 0 0 0 0 0\n 2.9394 -0.7472 0.9647 S ... |
CHEMBL2104540::en1_A4:S;A11:S;A16:S;A17:S;A20:R;A22:R;A25:S;A28:S | CHEMBL2104540 | 1 | 1 | 15,209 | [
"\n RDKit 3D\n\n 64 67 0 0 0 0 0 0 0 0999 V2000\n 4.7745 -4.0464 0.1066 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.5449 -2.7785 0.1609 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.2338 -1.7266 -0.4000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 3.1422 -2.2719 1.0116 S ... |
CHEMBL2104585::en0_A13:R;A18:S;A23:R | CHEMBL2104585 | 0 | 1 | 15,210 | [
"\n RDKit 3D\n\n 54 56 0 0 0 0 0 0 0 0999 V2000\n -5.1343 -1.0579 0.9358 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.5295 -0.5440 -0.2139 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.8035 -1.1413 -1.4783 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.9441 -0.0973 -0.0632 C ... |
CHEMBL2104585::en1_A13:S;A18:S;A23:R | CHEMBL2104585 | 1 | 1 | 15,211 | [
"\n RDKit 3D\n\n 54 56 0 0 0 0 0 0 0 0999 V2000\n 4.7657 -1.6614 -0.4781 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.4539 -0.5680 0.3486 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.9323 -0.3823 1.8057 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.0835 -0.1818 0.1999 C ... |
CHEMBL2104540::en3_A4:S;A11:R;A16:S;A17:S;A20:R;A22:R;A25:S;A28:S | CHEMBL2104540 | 3 | 1 | 15,212 | [
"\n RDKit 3D\n\n 64 67 0 0 0 0 0 0 0 0999 V2000\n 3.4702 2.7795 -0.7185 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.2404 2.0912 0.6266 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.0412 2.9485 1.2779 O 0 0 0 0 0 0 0 0 0 0 0 0\n 3.9970 0.6220 1.1981 S ... |
CHEMBL2104416::en4_A1:R;A3:R;A5:R;A8:R;A9:R;A12:S;A14:R;A17:S;A26:R;A29:S;A30:R;A33:R;A35:S;A38:R;A41:S;A44:S | CHEMBL2104416 | 4 | 3 | 15,213 | [
"\n RDKit 3D\n\n114121 0 0 0 0 0 0 0 0999 V2000\n -1.4409 0.9438 -1.5267 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.2934 -0.0277 -0.5010 C 0 0 2 0 0 0 0 0 0 0 0 0\n -3.4113 1.0957 -0.0222 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.4112 0.3497 0.8224 C ... |
CHEMBL2104574::en1_A5:R;A9:R;A32:S | CHEMBL2104574 | 1 | 6 | 15,216 | [
"\n RDKit 3D\n\n 82 82 0 0 0 0 0 0 0 0999 V2000\n -7.4358 -4.7579 -1.3134 C 0 0 0 0 0 0 0 0 0 0 0 0\n -6.2027 -4.0111 -1.5578 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.9585 -3.9560 -0.6485 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.1368 -3.5051 0.7711 C ... |
CHEMBL2104540::en4_A4:R;A11:S;A16:R;A17:S;A20:R;A22:R;A25:S;A28:S | CHEMBL2104540 | 4 | 1 | 15,222 | [
"\n RDKit 3D\n\n 64 67 0 0 0 0 0 0 0 0999 V2000\n 5.2458 -2.1797 -0.6233 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.1139 -3.2486 -0.5000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.1157 -4.1816 -0.8398 O 0 0 0 0 0 0 0 0 0 0 0 0\n 2.6760 -2.3672 0.0313 S ... |
CHEMBL2104416::en2_A1:S;A3:S;A5:R;A8:S;A9:R;A12:R;A14:S;A17:R;A26:S;A29:S;A30:R;A33:R;A35:R;A38:S;A41:S;A44:S | CHEMBL2104416 | 2 | 3 | 15,223 | [
"\n RDKit 3D\n\n114121 0 0 0 0 0 0 0 0999 V2000\n -2.5987 0.7889 3.6867 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.5479 -0.3131 2.5544 C 0 0 1 0 0 0 0 0 0 0 0 0\n -3.8754 -0.3409 1.9153 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.4371 0.7885 1.1358 C ... |
CHEMBL2104574::en0_A5:S;A9:R;A32:S | CHEMBL2104574 | 0 | 2 | 15,226 | [
"\n RDKit 3D\n\n 82 82 0 0 0 0 0 0 0 0999 V2000\n -8.6928 -4.1696 2.7123 C 0 0 0 0 0 0 0 0 0 0 0 0\n -8.0347 -3.0656 3.3695 C 0 0 0 0 0 0 0 0 0 0 0 0\n -6.7490 -2.3812 2.6299 C 0 0 0 0 0 0 0 0 0 0 0 0\n -6.9422 -1.9778 1.1914 C ... |
CHEMBL2104585::en2_A13:R;A18:R;A23:R | CHEMBL2104585 | 2 | 1 | 15,228 | [
"\n RDKit 3D\n\n 54 56 0 0 0 0 0 0 0 0999 V2000\n 4.0369 1.9883 0.9350 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.1170 0.3049 0.6594 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.1969 0.2291 -0.4111 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.8249 0.0690 0.2933 C ... |
CHEMBL2104515::en0_A5:R;A7:S;A10:R | CHEMBL2104515 | 0 | 1 | 15,229 | [
"\n RDKit 3D\n\n 41 43 0 0 0 0 0 0 0 0999 V2000\n 6.5871 -0.0934 0.0701 N 0 0 0 0 0 0 0 0 0 0 0 0\n 5.3179 -0.6437 0.2717 N 0 0 0 0 0 0 0 0 0 0 0 0\n 4.3529 0.4501 -0.0196 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.6203 1.5812 -0.2588 O ... |
CHEMBL2104578::en4_A3:S;A13:R;A21:S | CHEMBL2104578 | 4 | 4 | 15,230 | [
"\n RDKit 3D\n\n 55 57 0 0 0 0 0 0 0 0999 V2000\n 0.5424 3.4567 -1.0964 O 0 0 0 0 0 0 0 0 0 0 0 0\n 1.1389 2.1907 -1.2078 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.7017 2.1095 -2.3996 O 0 0 0 0 0 0 0 0 0 0 0 0\n 1.4873 1.2828 -0.1831 C ... |
CHEMBL2104574::en3_A5:R;A9:S;A32:S | CHEMBL2104574 | 3 | 5 | 15,234 | [
"\n RDKit 3D\n\n 82 82 0 0 0 0 0 0 0 0999 V2000\n -7.1013 5.4537 1.0539 C 0 0 0 0 0 0 0 0 0 0 0 0\n -6.9444 3.8563 1.7604 C 0 0 0 0 0 0 0 0 0 0 0 0\n -6.4231 3.0110 0.7695 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.9187 3.1916 0.2400 C ... |
CHEMBL2104585::en3_A13:S;A18:R;A23:R | CHEMBL2104585 | 3 | 1 | 15,239 | [
"\n RDKit 3D\n\n 54 56 0 0 0 0 0 0 0 0999 V2000\n 4.8464 0.4057 1.2343 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.3059 -0.9013 0.4908 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.4849 -2.0480 1.1641 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.9716 -0.4097 0.2178 C ... |
CHEMBL2104574::en2_A5:S;A9:S;A32:S | CHEMBL2104574 | 2 | 7 | 15,240 | [
"\n RDKit 3D\n\n 82 82 0 0 0 0 0 0 0 0999 V2000\n -7.2866 1.0314 4.3785 C 0 0 0 0 0 0 0 0 0 0 0 0\n -7.4089 0.5146 3.0079 C 0 0 0 0 0 0 0 0 0 0 0 0\n -6.5420 -0.4686 2.5616 C 0 0 0 0 0 0 0 0 0 0 0 0\n -6.6528 -0.8233 1.0763 C ... |
CHEMBL2104585::en4_A13:R;A18:S;A23:S | CHEMBL2104585 | 4 | 1 | 15,247 | [
"\n RDKit 3D\n\n 54 56 0 0 0 0 0 0 0 0999 V2000\n 4.9857 -0.4088 0.7152 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.3290 0.5038 0.0708 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.5853 2.0774 0.7351 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.9833 0.3264 -0.0221 C ... |
CHEMBL2104404::en1_A4:S;A8:R;A26:R;A34:R;A40:R;A48:R;A66:R;A74:R | CHEMBL2104404 | 1 | 4 | 15,248 | [
"\n RDKit 3D\n\n170174 0 0 0 0 0 0 0 0999 V2000\n -3.8198 -4.6830 -0.3622 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.8353 -3.8322 -0.3833 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.6093 -3.8194 -1.6715 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.1991 -2.2162 -0.2554 C ... |
CHEMBL2104568::en1_A3:S;A6:R;A7:S;A21:R;A23:R;A26:S | CHEMBL2104568 | 1 | 2 | 15,252 | [
"\n RDKit 3D\n\n 66 70 0 0 0 0 0 0 0 0999 V2000\n -7.4775 -0.3935 -0.0949 C 0 0 0 0 0 0 0 0 0 0 0 0\n -6.1275 0.1295 -0.3956 C 0 0 0 0 0 0 0 0 0 0 0 0\n -6.0864 1.5130 -0.7292 O 0 0 0 0 0 0 0 0 0 0 0 0\n -4.8014 -0.5911 -0.5134 C ... |
CHEMBL2104590::en2_A4:R;A5:S;A9:S;A24:R | CHEMBL2104590 | 2 | 2 | 15,254 | [
"\n RDKit 3D\n\n 51 54 0 0 0 0 0 0 0 0999 V2000\n -4.0084 0.4138 -2.6855 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.0547 -0.6043 -1.3041 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.2535 -1.2830 -1.3657 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.4285 -1.4828 -1.1080 S ... |
CHEMBL2104578::en1_A3:R;A13:R;A21:R | CHEMBL2104578 | 1 | 4 | 15,256 | [
"\n RDKit 3D\n\n 55 57 0 0 0 0 0 0 0 0999 V2000\n 0.0982 1.9864 2.0025 O 0 0 0 0 0 0 0 0 0 0 0 0\n 1.0322 2.3816 1.4944 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.8456 3.5150 2.0738 O 0 0 0 0 0 0 0 0 0 0 0 0\n 1.5255 2.3966 0.0229 C ... |
CHEMBL2104568::en3_A3:S;A6:S;A7:S;A21:R;A23:R;A26:S | CHEMBL2104568 | 3 | 1 | 15,260 | [
"\n RDKit 3D\n\n 66 70 0 0 0 0 0 0 0 0999 V2000\n 6.8487 -1.5362 1.5573 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.6386 -1.9331 0.9144 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.5142 -2.5357 0.0701 O 0 0 0 0 0 0 0 0 0 0 0 0\n 4.5967 -0.8899 1.4390 C ... |
CHEMBL2104568::en4_A3:R;A6:R;A7:R;A21:R;A23:R;A26:S | CHEMBL2104568 | 4 | 2 | 15,261 | [
"\n RDKit 3D\n\n 66 70 0 0 0 0 0 0 0 0999 V2000\n -7.1734 1.3081 -0.6421 C 0 0 0 0 0 0 0 0 0 0 0 0\n -6.0101 0.8703 0.4923 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.5388 1.9521 1.1772 O 0 0 0 0 0 0 0 0 0 0 0 0\n -5.3749 -0.3972 0.5237 C ... |
CHEMBL2104578::en3_A3:R;A13:S;A21:R | CHEMBL2104578 | 3 | 4 | 15,263 | [
"\n RDKit 3D\n\n 55 57 0 0 0 0 0 0 0 0999 V2000\n 2.5707 1.7469 1.2473 O 0 0 0 0 0 0 0 0 0 0 0 0\n 1.7542 0.8726 0.9408 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.0195 0.3592 1.7656 O 0 0 0 0 0 0 0 0 0 0 0 0\n 1.4079 1.0193 -0.5123 C ... |
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