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 |
|---|---|---|---|---|---|
CHEMBL2106981::en1_A4:R | CHEMBL2106981 | 1 | 3 | 19,507 | [
"\n RDKit 3D\n\n 32 32 0 0 0 0 0 0 0 0999 V2000\n 5.5386 -0.2577 0.5384 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.2530 -0.9793 1.0034 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.0777 -1.6090 1.8383 O 0 0 0 0 0 0 0 0 0 0 0 0\n 3.3681 -0.2231 0.2784 N ... |
CHEMBL2106880::en2_A4:R;A7:S;A8:R;A11:R;A18:S;A20:R;A23:S | CHEMBL2106880 | 2 | 1 | 19,510 | [
"\n RDKit 3D\n\n 57 60 0 0 0 0 0 0 0 0999 V2000\n 4.8701 0.0061 2.6984 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.5262 -0.8888 1.5373 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.8886 -1.7777 1.2063 O 0 0 0 0 0 0 0 0 0 0 0 0\n 3.8326 0.0828 0.8091 O ... |
CHEMBL2106981::en0_A4:S | CHEMBL2106981 | 0 | 4 | 19,511 | [
"\n RDKit 3D\n\n 32 32 0 0 0 0 0 0 0 0999 V2000\n 4.7339 0.1113 -1.1588 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.8446 -0.3163 0.0752 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.1930 -0.3188 1.2172 O 0 0 0 0 0 0 0 0 0 0 0 0\n 2.6611 -0.0805 -0.3301 N ... |
CHEMBL2106965::en2_A10:S;A14:R;A16:R;A20:S | CHEMBL2106965 | 2 | 4 | 19,515 | [
"\n RDKit 3D\n\n 66 67 0 0 0 0 0 0 0 0999 V2000\n 8.1153 2.8433 -2.5554 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.3398 2.1093 -1.4604 O 0 0 0 0 0 0 0 0 0 0 0 0\n 7.2914 0.9893 -1.3984 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.8427 0.2213 -2.2531 O ... |
CHEMBL2106880::en1_A4:S;A7:R;A8:R;A11:R;A18:S;A20:R;A23:S | CHEMBL2106880 | 1 | 1 | 19,519 | [
"\n RDKit 3D\n\n 57 60 0 0 0 0 0 0 0 0999 V2000\n 6.2185 -1.2740 -0.3063 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.2367 -0.4704 0.1533 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.3014 0.4616 1.1216 O 0 0 0 0 0 0 0 0 0 0 0 0\n 4.3629 -0.3057 -0.7431 O ... |
CHEMBL2106858::en3_A8:R;A12:S;A13:S;A22:R;A24:R;A25:R;A28:S | CHEMBL2106858 | 3 | 3 | 19,520 | [
"\n RDKit 3D\n\n 70 74 0 0 0 0 0 0 0 0999 V2000\n 7.5890 -1.5797 0.6510 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.5060 -1.1292 1.3016 N 0 0 0 0 0 0 0 0 0 0 0 0\n 5.4280 -1.8150 1.5832 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.4420 -1.8341 0.4896 C ... |
CHEMBL2106978::en0_A3:R;A5:R;A7:R;A9:R | CHEMBL2106978 | 0 | 2 | 19,523 | [
"\n RDKit 3D\n\n 25 24 0 0 0 0 0 0 0 0999 V2000\n -3.2796 -0.0964 -1.1554 O 0 0 0 0 0 0 0 0 0 0 0 0\n -2.7596 0.5987 -0.2984 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.7270 2.0359 -0.5582 O 0 0 0 0 0 0 0 0 0 0 0 0\n -1.7870 0.3679 0.8976 C ... |
CHEMBL2106978::en4_A7:R;A9:R | CHEMBL2106978 | 4 | 1 | 19,525 | [
"\n RDKit 3D\n\n 25 22 0 0 0 0 0 0 0 0999 V2000\n -5.4210 0.6796 -1.3804 O 0 0 0 0 0 0 0 0 0 0 0 0\n -5.3519 -0.2251 -0.3770 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.3558 -0.7103 0.5201 O 0 0 0 0 0 0 0 0 0 0 0 0\n -2.2465 -0.6123 -0.9294 C ... |
CHEMBL2106978::en1_A3:S;A5:R;A7:R;A9:R | CHEMBL2106978 | 1 | 3 | 19,526 | [
"\n RDKit 3D\n\n 25 24 0 0 0 0 0 0 0 0999 V2000\n 1.5150 -1.8496 -1.5687 O 0 0 0 0 0 0 0 0 0 0 0 0\n 1.9923 -0.9053 -1.1546 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.3628 0.1926 -1.9733 O 0 0 0 0 0 0 0 0 0 0 0 0\n 2.0129 -0.2583 0.2994 C ... |
CHEMBL2106858::en0_A8:S;A12:R;A13:S;A22:R;A24:R;A25:R;A28:S | CHEMBL2106858 | 0 | 3 | 19,529 | [
"\n RDKit 3D\n\n 70 74 0 0 0 0 0 0 0 0999 V2000\n 6.9202 -2.4491 -1.1380 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.2644 -2.0617 0.0587 N 0 0 0 0 0 0 0 0 0 0 0 0\n 6.4197 -0.4000 0.0883 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.7938 0.1033 1.3314 C ... |
CHEMBL2106880::en0_A4:R;A7:R;A8:R;A11:R;A18:S;A20:R;A23:S | CHEMBL2106880 | 0 | 1 | 19,532 | [
"\n RDKit 3D\n\n 57 60 0 0 0 0 0 0 0 0999 V2000\n -4.9753 -0.5201 3.1439 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.6215 -0.2936 1.8264 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.2045 0.7869 1.2393 O 0 0 0 0 0 0 0 0 0 0 0 0\n -3.5353 -0.8400 1.2794 O ... |
CHEMBL2106858::en4_A8:S;A12:R;A13:R;A22:R;A24:R;A25:R;A28:S | CHEMBL2106858 | 4 | 1 | 19,533 | [
"\n RDKit 3D\n\n 70 74 0 0 0 0 0 0 0 0999 V2000\n 7.2485 2.3230 -0.6383 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.2713 1.1846 -0.2876 N 0 0 0 0 0 0 0 0 0 0 0 0\n 5.1372 2.0464 0.2917 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.9788 1.1195 0.1514 C ... |
CHEMBL2106858::en2_A8:S;A12:S;A13:S;A22:R;A24:R;A25:R;A28:S | CHEMBL2106858 | 2 | 3 | 19,534 | [
"\n RDKit 3D\n\n 70 74 0 0 0 0 0 0 0 0999 V2000\n 6.0607 -2.7309 -1.4999 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.5300 -2.0631 -0.4171 N 0 0 0 0 0 0 0 0 0 0 0 0\n 4.1341 -2.0861 -0.3019 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.6512 -1.2675 0.8204 C ... |
CHEMBL2106864::en0_A4:R;A7:R;A8:R;A11:R;A17:R;A19:R;A22:S | CHEMBL2106864 | 0 | 2 | 19,537 | [
"\n RDKit 3D\n\n 69 73 0 0 0 0 0 0 0 0999 V2000\n -4.3311 -1.8990 1.0030 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.3183 -0.6985 0.9318 O 0 0 0 0 0 0 0 0 0 0 0 0\n -3.5789 0.0380 -0.1755 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.1426 -0.4102 -0.1672 O ... |
CHEMBL2106965::en0_A10:S;A14:S;A16:R;A20:S | CHEMBL2106965 | 0 | 6 | 19,539 | [
"\n RDKit 3D\n\n 66 67 0 0 0 0 0 0 0 0999 V2000\n 7.2923 2.0275 -1.4219 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.4824 0.4790 -0.8940 O 0 0 0 0 0 0 0 0 0 0 0 0\n 6.7145 -0.1785 -1.5181 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.9402 0.1174 -2.3135 O ... |
CHEMBL2106965::en1_A10:R;A14:S;A16:R;A20:S | CHEMBL2106965 | 1 | 6 | 19,545 | [
"\n RDKit 3D\n\n 66 67 0 0 0 0 0 0 0 0999 V2000\n 9.5914 1.7173 1.0975 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.4631 0.8022 1.0373 O 0 0 0 0 0 0 0 0 0 0 0 0\n 7.9180 1.0995 -0.1785 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.3837 1.8554 -1.0155 O ... |
CHEMBL2106864::en2_A4:R;A7:S;A8:R;A11:R;A17:R;A19:R;A22:S | CHEMBL2106864 | 2 | 2 | 19,551 | [
"\n RDKit 3D\n\n 69 73 0 0 0 0 0 0 0 0999 V2000\n -3.2506 1.1123 2.4702 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.3499 1.4703 1.2890 O 0 0 0 0 0 0 0 0 0 0 0 0\n -3.2224 0.8077 0.1997 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.9318 0.0448 0.4166 O ... |
CHEMBL2106864::en4_A4:R;A7:R;A8:S;A11:R;A17:R;A19:R;A22:S | CHEMBL2106864 | 4 | 2 | 19,553 | [
"\n RDKit 3D\n\n 69 73 0 0 0 0 0 0 0 0999 V2000\n 3.3927 0.6912 2.0839 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.8095 -0.5367 1.2827 O 0 0 0 0 0 0 0 0 0 0 0 0\n 3.6197 -0.0360 -0.1049 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.3787 0.4021 -0.2915 O ... |
CHEMBL2106986::en0_A5:R;A15:R;A26:S | CHEMBL2106986 | 0 | 1 | 19,555 | [
"\n RDKit 3D\n\n 59 62 0 0 0 0 0 0 0 0999 V2000\n -0.7142 2.9452 3.1598 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.5012 1.5881 3.7261 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.8913 0.4188 3.3761 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.6927 0.0095 1.9910 N ... |
CHEMBL2106986::en4_A5:R;A15:R;A26:R | CHEMBL2106986 | 4 | 2 | 19,556 | [
"\n RDKit 3D\n\n 59 62 0 0 0 0 0 0 0 0999 V2000\n -2.4690 4.2451 0.7527 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.7904 2.6683 0.5909 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.8048 2.5633 -0.9174 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.2634 1.2341 -1.3814 N ... |
CHEMBL2106949::en0_A9:R;A12:R;A13:R;A16:R;A23:S;A25:R;A28:S | CHEMBL2106949 | 0 | 2 | 19,558 | [
"\n RDKit 3D\n\n 72 75 0 0 0 0 0 0 0 0999 V2000\n 8.7180 -0.8068 -1.3754 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.1087 -0.1712 -0.2017 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.3326 1.2123 -0.7807 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.1908 0.7714 -1.6148 C ... |
CHEMBL2106961::en4_A12:S;A16:R;A17:R;A26:R;A28:R;A29:R;A32:S | CHEMBL2106961 | 4 | 2 | 19,560 | [
"\n RDKit 3D\n\n 73 76 0 0 0 0 0 0 0 0999 V2000\n 7.6607 2.2834 -0.0067 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.7846 1.3737 1.0395 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.1885 0.4483 0.3551 N 0 0 0 0 0 0 0 0 0 0 0 0\n 7.2084 -0.6632 0.0724 C ... |
CHEMBL2106986::en2_A5:R;A15:S;A26:S | CHEMBL2106986 | 2 | 2 | 19,562 | [
"\n RDKit 3D\n\n 59 62 0 0 0 0 0 0 0 0999 V2000\n -2.1566 4.9378 -2.0313 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.3070 3.6811 -1.1417 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.8296 2.4959 -1.4210 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.2014 1.4871 -0.5018 N ... |
CHEMBL2106965::en4_A10:S;A14:S;A16:S;A20:S | CHEMBL2106965 | 4 | 4 | 19,564 | [
"\n RDKit 3D\n\n 66 67 0 0 0 0 0 0 0 0999 V2000\n 7.9129 0.9940 2.3215 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.4784 0.4559 1.1492 O 0 0 0 0 0 0 0 0 0 0 0 0\n 7.4057 -0.6283 0.8336 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.0016 -1.5386 1.4580 O ... |
CHEMBL2106988::en4_A8:S;A12:S;A23:R | CHEMBL2106988 | 4 | 3 | 19,568 | [
"\n RDKit 3D\n\n 50 52 0 0 0 0 0 0 0 0999 V2000\n -6.1877 -0.0298 -4.2565 C 0 0 0 0 0 0 0 0 0 0 0 0\n -6.0901 -1.1391 -2.9637 C 0 0 0 0 0 0 0 0 0 0 0 0\n -6.8812 -1.0000 -2.1172 O 0 0 0 0 0 0 0 0 0 0 0 0\n -4.8424 -1.7354 -2.9890 O ... |
CHEMBL2106950::en0_A2:R;A9:R;A10:R;A15:R;A22:R;A23:R;A24:R;A27:S | CHEMBL2106950 | 0 | 1 | 19,571 | [
"\n RDKit 3D\n\n 63 66 0 0 0 0 0 0 0 0999 V2000\n -3.4972 -2.5166 -1.8641 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.3590 -1.6930 -1.1377 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.3643 -0.2119 -0.4227 C 0 0 2 0 0 0 0 0 0 0 0 0\n -4.6476 0.0061 -0.0315 O ... |
CHEMBL2106991::en2_A6:S;A8:R;A10:S | CHEMBL2106991 | 2 | 1 | 19,572 | [
"\n RDKit 3D\n\n 27 28 0 0 0 0 0 0 0 0999 V2000\n 4.8150 -0.8671 -0.9819 O 0 0 0 0 0 0 0 0 0 0 0 0\n 3.7540 -0.7441 -0.7150 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.3764 0.7979 -0.8663 N 0 0 0 0 0 0 0 0 0 0 0 0\n 2.2108 1.3057 -0.7159 C ... |
CHEMBL2106991::en1_A6:R;A8:S;A10:S | CHEMBL2106991 | 1 | 2 | 19,573 | [
"\n RDKit 3D\n\n 27 28 0 0 0 0 0 0 0 0999 V2000\n -5.2652 1.1173 -0.4960 O 0 0 0 0 0 0 0 0 0 0 0 0\n -4.0121 0.6620 -0.2413 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.1758 1.6421 0.5938 N 0 0 0 0 0 0 0 0 0 0 0 0\n -1.7552 1.4671 0.8698 C ... |
CHEMBL2106991::en0_A6:S;A8:S;A10:S | CHEMBL2106991 | 0 | 2 | 19,575 | [
"\n RDKit 3D\n\n 27 28 0 0 0 0 0 0 0 0999 V2000\n 4.7198 0.3521 -0.8829 O 0 0 0 0 0 0 0 0 0 0 0 0\n 3.6613 0.1205 -0.4103 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.3430 0.6943 0.8866 N 0 0 0 0 0 0 0 0 0 0 0 0\n 2.1909 0.6679 1.4768 C ... |
CHEMBL2106961::en3_A12:R;A16:S;A17:S;A26:R;A28:R;A29:R;A32:S | CHEMBL2106961 | 3 | 3 | 19,577 | [
"\n RDKit 3D\n\n 73 76 0 0 0 0 0 0 0 0999 V2000\n 6.7167 1.0516 0.9789 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.5426 0.3161 0.4162 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.6636 -0.9237 0.2695 N 0 0 0 0 0 0 0 0 0 0 0 0\n 5.3828 -1.6778 1.4979 C ... |
CHEMBL2106961::en0_A12:S;A16:R;A17:S;A26:R;A28:R;A29:R;A32:S | CHEMBL2106961 | 0 | 4 | 19,580 | [
"\n RDKit 3D\n\n 73 76 0 0 0 0 0 0 0 0999 V2000\n 7.9747 -1.7635 -1.0825 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.5767 -1.9936 -0.6414 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.0619 -0.4803 -0.3069 N 0 0 0 0 0 0 0 0 0 0 0 0\n 6.7602 0.1029 0.8619 C ... |
CHEMBL2106986::en3_A5:S;A15:S;A26:S | CHEMBL2106986 | 3 | 1 | 19,584 | [
"\n RDKit 3D\n\n 59 62 0 0 0 0 0 0 0 0999 V2000\n -1.7738 4.2609 -0.2100 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.6563 3.0004 -0.6092 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.0081 2.2353 -1.6341 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.2846 1.0017 -1.1276 N ... |
CHEMBL2106991::en4_A6:S;A8:S;A10:R | CHEMBL2106991 | 4 | 2 | 19,585 | [
"\n RDKit 3D\n\n 27 28 0 0 0 0 0 0 0 0999 V2000\n 4.6378 1.3804 1.4133 O 0 0 0 0 0 0 0 0 0 0 0 0\n 3.7354 0.6829 1.0516 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.5312 1.5414 1.1061 N 0 0 0 0 0 0 0 0 0 0 0 0\n 1.3871 1.0815 0.6557 C ... |
CHEMBL2106965::en3_A10:R;A14:R;A16:R;A20:S | CHEMBL2106965 | 3 | 2 | 19,587 | [
"\n RDKit 3D\n\n 66 67 0 0 0 0 0 0 0 0999 V2000\n 10.8505 2.5880 -1.0370 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.7476 1.6204 -1.0294 O 0 0 0 0 0 0 0 0 0 0 0 0\n 8.7680 2.2039 -0.2305 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.9481 2.9450 0.6699 O ... |
CHEMBL2106949::en1_A9:S;A12:R;A13:R;A16:R;A23:S;A25:R;A28:S | CHEMBL2106949 | 1 | 2 | 19,589 | [
"\n RDKit 3D\n\n 72 75 0 0 0 0 0 0 0 0999 V2000\n 8.5342 -1.2283 -0.9674 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.9696 -2.4291 0.0804 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.9158 -1.6173 0.9771 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.6872 -1.2739 0.2759 C ... |
CHEMBL2106982::en0_A3:S;A7:R;A8:R;A18:R;A20:R;A23:S | CHEMBL2106982 | 0 | 1 | 19,591 | [
"\n RDKit 3D\n\n 50 53 0 0 0 0 0 0 0 0999 V2000\n 3.9723 -2.2227 -0.5157 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.9513 -1.7514 0.3534 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.1216 -2.1630 0.9177 O 0 0 0 0 0 0 0 0 0 0 0 0\n 3.1650 -0.0490 0.4449 C ... |
CHEMBL2106972::en0_A13:S;A16:S | CHEMBL2106972 | 0 | 4 | 19,592 | [
"\n RDKit 3D\n\n 45 47 0 0 0 0 0 0 0 0999 V2000\n 3.7950 -0.8359 -2.0813 O 0 0 0 0 0 0 0 0 0 0 0 0\n 3.2289 -0.4631 -1.1291 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.8870 -0.1360 -1.1856 N 0 0 0 0 0 0 0 0 0 0 0 0\n 1.2073 -0.7582 -2.1974 C ... |
CHEMBL2106962::en3_A4:R;A7:R;A11:R;A12:R;A14:R;A24:R;A26:S | CHEMBL2106962 | 3 | 2 | 19,596 | [
"\n RDKit 3D\n\n 68 69 0 0 0 0 0 0 0 0999 V2000\n -7.6099 1.5803 1.3606 C 0 0 0 0 0 0 0 0 0 0 0 0\n -7.3637 0.0682 2.2200 C 0 0 0 0 0 0 0 0 0 0 0 0\n -7.2655 -0.9342 1.2931 C 0 0 0 0 0 0 0 0 0 0 0 0\n -6.0083 -0.9776 0.3054 C ... |
CHEMBL2106988::en0_A8:S;A12:S;A23:S | CHEMBL2106988 | 0 | 3 | 19,598 | [
"\n RDKit 3D\n\n 50 52 0 0 0 0 0 0 0 0999 V2000\n 5.9779 0.6615 2.2253 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.9073 -0.1872 0.9885 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.9520 -1.1453 0.7560 O 0 0 0 0 0 0 0 0 0 0 0 0\n 5.7953 0.9339 0.0172 O ... |
CHEMBL2106994::en0_A28:R;A34:R | CHEMBL2106994 | 0 | 2 | 19,601 | [
"\n RDKit 3D\n\n 74 77 0 0 0 0 0 0 0 0999 V2000\n -3.1048 5.9186 2.0769 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.9902 4.9080 3.4729 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.8513 4.2456 3.5343 O 0 0 0 0 0 0 0 0 0 0 0 0\n -1.7535 3.0732 2.7791 C ... |
CHEMBL2106986::en1_A5:S;A15:R;A26:S | CHEMBL2106986 | 1 | 1 | 19,603 | [
"\n RDKit 3D\n\n 59 62 0 0 0 0 0 0 0 0999 V2000\n -2.0482 3.2090 -3.1168 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.2450 2.6525 -1.5577 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.5922 1.3810 -1.3628 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.4782 0.4668 -0.8649 N ... |
CHEMBL2106982::en4_A3:S;A7:R;A8:S;A18:R;A20:R;A23:S | CHEMBL2106982 | 4 | 1 | 19,604 | [
"\n RDKit 3D\n\n 50 53 0 0 0 0 0 0 0 0999 V2000\n -5.2261 0.2983 1.1382 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.0286 -0.8773 0.9834 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.7638 -1.5888 1.7020 O 0 0 0 0 0 0 0 0 0 0 0 0\n -3.1125 -0.4666 -0.3198 C ... |
CHEMBL2106962::en2_A4:S;A7:R;A11:R;A12:R;A14:R;A24:R;A26:S | CHEMBL2106962 | 2 | 3 | 19,605 | [
"\n RDKit 3D\n\n 68 69 0 0 0 0 0 0 0 0999 V2000\n -8.8420 -0.1303 1.0090 C 0 0 0 0 0 0 0 0 0 0 0 0\n -8.2398 1.0956 1.3017 C 0 0 0 0 0 0 0 0 0 0 0 0\n -7.0852 1.6961 0.3262 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.5728 1.4629 0.8383 C ... |
CHEMBL2106988::en1_A8:R;A12:S;A23:S | CHEMBL2106988 | 1 | 4 | 19,608 | [
"\n RDKit 3D\n\n 50 52 0 0 0 0 0 0 0 0999 V2000\n -7.6127 2.0028 1.2348 C 0 0 0 0 0 0 0 0 0 0 0 0\n -6.3508 0.8838 1.4664 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.2064 1.3957 1.7691 O 0 0 0 0 0 0 0 0 0 0 0 0\n -6.6008 -0.2163 1.1408 O ... |
CHEMBL2106962::en4_A4:S;A7:S;A11:S;A12:R;A14:R;A24:R;A26:S | CHEMBL2106962 | 4 | 4 | 19,612 | [
"\n RDKit 3D\n\n 68 69 0 0 0 0 0 0 0 0999 V2000\n -7.7306 1.9272 -2.4955 C 0 0 0 0 0 0 0 0 0 0 0 0\n -7.9631 1.8293 -0.9030 C 0 0 0 0 0 0 0 0 0 0 0 0\n -7.6473 0.7566 -0.1237 C 0 0 0 0 0 0 0 0 0 0 0 0\n -6.2381 0.7162 0.6392 C ... |
CHEMBL2106950::en4_A2:R;A9:R;A10:S;A15:R;A22:R;A23:R;A24:R;A27:S | CHEMBL2106950 | 4 | 1 | 19,616 | [
"\n RDKit 3D\n\n 63 66 0 0 0 0 0 0 0 0999 V2000\n -3.4520 -0.6769 -3.1613 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.3506 -0.4037 -1.9567 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.3829 0.3888 -0.6308 C 0 0 2 0 0 0 0 0 0 0 0 0\n -4.6834 0.4181 -0.2110 O ... |
CHEMBL2106961::en1_A12:R;A16:R;A17:S;A26:R;A28:R;A29:R;A32:S | CHEMBL2106961 | 1 | 5 | 19,617 | [
"\n RDKit 3D\n\n 73 76 0 0 0 0 0 0 0 0999 V2000\n 6.1553 -0.4666 1.9593 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.7974 -0.2991 1.7068 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.3230 -0.6917 0.4410 N 0 0 0 0 0 0 0 0 0 0 0 0\n 4.3905 -2.1876 0.4285 C ... |
CHEMBL2106988::en3_A8:R;A12:R;A23:S | CHEMBL2106988 | 3 | 4 | 19,622 | [
"\n RDKit 3D\n\n 50 52 0 0 0 0 0 0 0 0999 V2000\n 7.3966 -1.2051 0.1164 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.0728 -1.3438 0.7192 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.5964 -0.1863 1.2654 O 0 0 0 0 0 0 0 0 0 0 0 0\n 5.5377 -2.3308 0.4907 O ... |
CHEMBL2106950::en2_A2:R;A9:S;A10:R;A15:R;A22:R;A23:R;A24:R;A27:S | CHEMBL2106950 | 2 | 1 | 19,626 | [
"\n RDKit 3D\n\n 63 66 0 0 0 0 0 0 0 0999 V2000\n 3.0395 -1.1098 2.4982 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.2550 -0.8861 1.4894 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.4819 -0.1779 0.1288 C 0 0 2 0 0 0 0 0 0 0 0 0\n 4.4563 -1.1001 -0.5785 O ... |
CHEMBL2106991::en3_A6:R;A8:R;A10:S | CHEMBL2106991 | 3 | 2 | 19,627 | [
"\n RDKit 3D\n\n 27 28 0 0 0 0 0 0 0 0999 V2000\n -5.0570 1.5844 1.1933 O 0 0 0 0 0 0 0 0 0 0 0 0\n -3.8719 0.9829 1.0134 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.3678 -0.0091 1.5134 N 0 0 0 0 0 0 0 0 0 0 0 0\n -2.0750 -0.6583 1.2955 C ... |
CHEMBL2106864::en1_A4:S;A7:R;A8:R;A11:R;A17:R;A19:R;A22:S | CHEMBL2106864 | 1 | 2 | 19,629 | [
"\n RDKit 3D\n\n 69 73 0 0 0 0 0 0 0 0999 V2000\n -2.3445 3.8647 3.0803 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.8426 2.5760 2.4059 O 0 0 0 0 0 0 0 0 0 0 0 0\n -2.6804 1.6521 2.3386 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.9353 0.6589 1.5602 O ... |
CHEMBL2106982::en3_A3:R;A7:S;A8:R;A18:R;A20:R;A23:S | CHEMBL2106982 | 3 | 1 | 19,631 | [
"\n RDKit 3D\n\n 50 53 0 0 0 0 0 0 0 0999 V2000\n 4.9642 -0.1638 -0.1081 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.9999 -0.7716 0.9843 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.1358 -1.5825 1.6261 O 0 0 0 0 0 0 0 0 0 0 0 0\n 2.9333 0.3151 1.2785 C ... |
CHEMBL2106962::en1_A4:R;A7:S;A11:R;A12:R;A14:R;A24:R;A26:S | CHEMBL2106962 | 1 | 4 | 19,632 | [
"\n RDKit 3D\n\n 68 69 0 0 0 0 0 0 0 0999 V2000\n -8.3992 3.1152 2.1530 C 0 0 0 0 0 0 0 0 0 0 0 0\n -7.0960 2.2300 1.6483 C 0 0 0 0 0 0 0 0 0 0 0 0\n -7.4720 1.4568 0.5536 C 0 0 0 0 0 0 0 0 0 0 0 0\n -6.1994 0.7920 -0.1794 C ... |
CHEMBL2106950::en1_A2:S;A9:R;A10:R;A15:R;A22:R;A23:R;A24:R;A27:S | CHEMBL2106950 | 1 | 1 | 19,636 | [
"\n RDKit 3D\n\n 63 66 0 0 0 0 0 0 0 0999 V2000\n -5.5147 1.6022 -1.6170 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.6767 0.6322 -0.9925 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.7563 -0.0650 -0.3071 C 0 0 1 0 0 0 0 0 0 0 0 0\n -3.5451 0.3153 1.0717 O ... |
CHEMBL2106982::en1_A3:R;A7:R;A8:R;A18:R;A20:R;A23:S | CHEMBL2106982 | 1 | 1 | 19,637 | [
"\n RDKit 3D\n\n 50 53 0 0 0 0 0 0 0 0999 V2000\n -4.4207 1.3930 -1.5267 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.1949 0.0328 -0.4813 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.9965 -0.6092 -0.3757 O 0 0 0 0 0 0 0 0 0 0 0 0\n -2.7795 0.1718 0.3246 C ... |
CHEMBL2106994::en3_A28:S;A34:S | CHEMBL2106994 | 3 | 2 | 19,638 | [
"\n RDKit 3D\n\n 74 77 0 0 0 0 0 0 0 0999 V2000\n -6.8385 4.5383 0.7526 C 0 0 0 0 0 0 0 0 0 0 0 0\n -6.0671 2.9880 0.7391 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.7702 3.4132 0.1424 O 0 0 0 0 0 0 0 0 0 0 0 0\n -3.8660 2.3132 -0.0554 C ... |
CHEMBL2106972::en1_A13:R;A16:R | CHEMBL2106972 | 1 | 5 | 19,640 | [
"\n RDKit 3D\n\n 45 47 0 0 0 0 0 0 0 0999 V2000\n 2.7547 0.0454 -1.9968 O 0 0 0 0 0 0 0 0 0 0 0 0\n 2.8957 -0.0291 -0.6866 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.1753 -0.5741 0.1804 N 0 0 0 0 0 0 0 0 0 0 0 0\n 1.5320 -1.7504 -0.1947 C ... |
CHEMBL2106988::en2_A8:S;A12:R;A23:S | CHEMBL2106988 | 2 | 3 | 19,645 | [
"\n RDKit 3D\n\n 50 52 0 0 0 0 0 0 0 0999 V2000\n -5.8388 3.3061 0.9860 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.2785 2.3119 -0.0842 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.9407 1.8231 -0.7825 O 0 0 0 0 0 0 0 0 0 0 0 0\n -3.8440 2.6883 -0.3227 O ... |
CHEMBL2106993::en1_A7:S;A12:R;A14:S | CHEMBL2106993 | 1 | 1 | 19,648 | [
"\n RDKit 3D\n\n 50 54 0 0 0 0 0 0 0 0999 V2000\n -5.2347 2.7484 0.3678 O 0 0 0 0 0 0 0 0 0 0 0 0\n -3.9075 2.2217 0.0104 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.2617 3.2815 -0.9179 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.9045 2.9344 -1.3644 C ... |
CHEMBL2106962::en0_A4:S;A7:S;A11:R;A12:R;A14:R;A24:R;A26:S | CHEMBL2106962 | 0 | 5 | 19,649 | [
"\n RDKit 3D\n\n 68 69 0 0 0 0 0 0 0 0999 V2000\n -9.6099 1.4117 0.8615 C 0 0 0 0 0 0 0 0 0 0 0 0\n -8.0301 1.5220 0.9577 C 0 0 0 0 0 0 0 0 0 0 0 0\n -7.1597 0.4666 0.8738 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.5794 0.7351 0.8380 C ... |
CHEMBL2106949::en4_A9:R;A12:R;A13:S;A16:R;A23:S;A25:R;A28:S | CHEMBL2106949 | 4 | 4 | 19,654 | [
"\n RDKit 3D\n\n 72 75 0 0 0 0 0 0 0 0999 V2000\n 7.5381 1.1463 0.1903 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.3911 -0.3580 -0.4536 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.9484 -0.5478 -0.4340 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.7961 -1.9337 -1.1069 C ... |
CHEMBL2106993::en2_A7:R;A12:S;A14:S | CHEMBL2106993 | 2 | 1 | 19,658 | [
"\n RDKit 3D\n\n 50 54 0 0 0 0 0 0 0 0999 V2000\n -4.2436 3.8284 0.1531 O 0 0 0 0 0 0 0 0 0 0 0 0\n -2.9676 3.0070 0.5101 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.8192 3.8982 0.9618 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.5617 3.1615 1.1593 C ... |
CHEMBL2106950::en3_A2:S;A9:S;A10:R;A15:R;A22:R;A23:R;A24:R;A27:S | CHEMBL2106950 | 3 | 1 | 19,659 | [
"\n RDKit 3D\n\n 63 66 0 0 0 0 0 0 0 0999 V2000\n 5.6117 -1.0115 0.7925 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.6799 -0.7958 0.4242 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.4576 -0.0545 -0.0918 C 0 0 1 0 0 0 0 0 0 0 0 0\n 3.0758 0.9767 0.7627 O ... |
CHEMBL2106993::en4_A7:R;A12:R;A14:R | CHEMBL2106993 | 4 | 1 | 19,660 | [
"\n RDKit 3D\n\n 50 54 0 0 0 0 0 0 0 0999 V2000\n -4.9146 2.3470 -1.7056 O 0 0 0 0 0 0 0 0 0 0 0 0\n -3.6303 2.0169 -0.9638 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.9053 3.3054 -0.4476 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.5806 3.0497 0.1258 C ... |
CHEMBL2106994::en1_A28:S;A34:R | CHEMBL2106994 | 1 | 2 | 19,661 | [
"\n RDKit 3D\n\n 74 77 0 0 0 0 0 0 0 0999 V2000\n -6.5286 4.2394 -0.2009 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.8416 2.6510 -0.2297 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.4070 2.9982 -0.1792 O 0 0 0 0 0 0 0 0 0 0 0 0\n -3.5538 1.8453 -0.2350 C ... |
CHEMBL2106961::en2_A12:S;A16:S;A17:S;A26:R;A28:R;A29:R;A32:S | CHEMBL2106961 | 2 | 3 | 19,663 | [
"\n RDKit 3D\n\n 73 76 0 0 0 0 0 0 0 0999 V2000\n 7.1157 1.1811 2.6185 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.9417 1.6893 2.2089 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.0469 1.0436 1.4711 N 0 0 0 0 0 0 0 0 0 0 0 0\n 5.6079 0.4469 0.2193 C ... |
CHEMBL2106999::en2_A1:S;A4:S;A5:S;A14:R;A16:S;A19:S | CHEMBL2106999 | 2 | 1 | 19,666 | [
"\n RDKit 3D\n\n 58 62 0 0 0 0 0 0 0 0999 V2000\n 0.7334 -1.8988 0.3396 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.7191 -0.5821 0.2439 C 0 0 2 0 0 0 0 0 0 0 0 0\n 0.2496 0.2844 1.5267 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.1622 -0.0274 1.7163 C ... |
CHEMBL2107045::en1_A13:S | CHEMBL2107045 | 1 | 4 | 19,667 | [
"\n RDKit 3D\n\n 52 54 0 0 0 0 0 0 0 0999 V2000\n 0.1470 5.7904 -1.7154 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.3991 4.5376 -0.9312 O 0 0 0 0 0 0 0 0 0 0 0 0\n 0.3762 3.6731 -0.5603 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.8305 3.5018 -0.8095 C ... |
CHEMBL2107005::en2_A9:R;A10:R;A14:R;A25:S | CHEMBL2107005 | 2 | 1 | 19,671 | [
"\n RDKit 3D\n\n 55 59 0 0 0 0 0 0 0 0999 V2000\n 5.7460 2.4071 0.2556 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.6246 1.4956 0.3044 O 0 0 0 0 0 0 0 0 0 0 0 0\n 4.7118 0.3559 0.1722 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.9578 -0.4316 0.1095 C ... |
CHEMBL2106993::en3_A7:S;A12:S;A14:S | CHEMBL2106993 | 3 | 1 | 19,672 | [
"\n RDKit 3D\n\n 50 54 0 0 0 0 0 0 0 0999 V2000\n -5.2337 2.0914 0.4320 O 0 0 0 0 0 0 0 0 0 0 0 0\n -3.9247 1.6591 -0.0195 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.5126 2.4356 -1.2449 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.1571 2.1355 -1.7333 C ... |
CHEMBL2107045::en0_A13:R | CHEMBL2107045 | 0 | 3 | 19,673 | [
"\n RDKit 3D\n\n 52 54 0 0 0 0 0 0 0 0999 V2000\n -0.2079 5.2766 3.0840 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.6395 3.8212 2.8359 O 0 0 0 0 0 0 0 0 0 0 0 0\n 0.1501 3.2084 2.0538 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.5232 3.4756 1.6016 C ... |
CHEMBL2107026::en1_A6:R;A15:R;A18:R | CHEMBL2107026 | 1 | 2 | 19,676 | [
"\n RDKit 3D\n\n 56 58 0 0 0 0 0 0 0 0999 V2000\n 3.5513 1.2863 -1.0869 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.7394 0.8531 0.4411 N 0 0 0 0 0 0 0 0 0 0 0 0\n 3.9884 2.3015 1.1636 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.7852 0.2160 0.9730 C ... |
CHEMBL2106949::en2_A9:R;A12:S;A13:R;A16:R;A23:S;A25:R;A28:S | CHEMBL2106949 | 2 | 3 | 19,678 | [
"\n RDKit 3D\n\n 72 75 0 0 0 0 0 0 0 0999 V2000\n 7.5671 -0.1080 -0.7699 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.6790 0.5456 0.1387 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.3177 0.1365 0.2426 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.3676 -1.0978 1.1917 C ... |
CHEMBL2106949::en3_A9:S;A12:S;A13:R;A16:R;A23:S;A25:R;A28:S | CHEMBL2106949 | 3 | 4 | 19,681 | [
"\n RDKit 3D\n\n 72 75 0 0 0 0 0 0 0 0999 V2000\n 8.3415 -1.1501 0.0455 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.8144 -0.0976 -0.4698 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.5376 -0.1575 -1.2214 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.4675 -0.6583 -0.3256 C ... |
CHEMBL2107032::en0_A6:R;A11:R;A20:R;A25:R | CHEMBL2107032 | 0 | 1 | 19,685 | [
"\n RDKit 3D\n\n 55 59 0 0 0 0 0 0 0 0999 V2000\n -5.5085 1.4170 -1.5934 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.9740 1.5962 -1.7859 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.9321 0.8887 -1.1128 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.7716 1.0566 0.3971 C ... |
CHEMBL2106994::en2_A28:R;A34:S | CHEMBL2106994 | 2 | 2 | 19,686 | [
"\n RDKit 3D\n\n 74 77 0 0 0 0 0 0 0 0999 V2000\n -6.9791 -4.5557 -0.2038 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.4957 -4.2508 0.2356 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.4574 -2.6375 -0.0180 O 0 0 0 0 0 0 0 0 0 0 0 0\n -4.2375 -1.9378 0.0533 C ... |
CHEMBL2107075::en0_A1:R | CHEMBL2107075 | 0 | 2 | 19,688 | [
"\n RDKit 3D\n\n 37 37 0 0 0 0 0 0 0 0999 V2000\n 3.5101 0.6670 0.8724 N 0 0 0 0 0 0 0 0 0 0 0 0\n 3.1183 0.3169 -0.3774 C 0 0 2 0 0 0 0 0 0 0 0 0\n 2.4316 -0.8212 -0.6720 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.1942 -0.8848 0.0481 C ... |
CHEMBL2106982::en2_A3:S;A7:S;A8:R;A18:R;A20:R;A23:S | CHEMBL2106982 | 2 | 1 | 19,690 | [
"\n RDKit 3D\n\n 50 53 0 0 0 0 0 0 0 0999 V2000\n 4.1130 -0.4295 2.1653 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.1391 0.3076 1.7521 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.4220 1.1261 2.5013 O 0 0 0 0 0 0 0 0 0 0 0 0\n 3.1802 0.6597 0.2351 C ... |
CHEMBL2106993::en0_A7:R;A12:R;A14:S | CHEMBL2106993 | 0 | 1 | 19,691 | [
"\n RDKit 3D\n\n 50 54 0 0 0 0 0 0 0 0999 V2000\n 4.1547 -3.0504 1.2210 O 0 0 0 0 0 0 0 0 0 0 0 0\n 3.4693 -2.1385 1.1442 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.8082 -0.7788 1.8801 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.1082 0.3059 1.7255 C ... |
CHEMBL2107004::en4_A1:S;A4:S;A19:R;A20:S;A22:S;A24:R | CHEMBL2107004 | 4 | 1 | 19,692 | [
"\n RDKit 3D\n\n 58 62 0 0 0 0 0 0 0 0999 V2000\n -4.1948 -0.8510 -1.5326 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.1146 0.2014 -0.5448 C 0 0 2 0 0 0 0 0 0 0 0 0\n -3.5217 1.6206 -1.3027 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.9289 1.4269 -1.5355 C ... |
CHEMBL2107005::en0_A9:R;A10:S;A14:R;A25:S | CHEMBL2107005 | 0 | 1 | 19,693 | [
"\n RDKit 3D\n\n 55 59 0 0 0 0 0 0 0 0999 V2000\n -5.2506 3.7560 0.5434 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.1987 2.5404 0.5830 O 0 0 0 0 0 0 0 0 0 0 0 0\n -4.5901 1.4825 0.3403 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.8202 1.0627 0.1044 C ... |
CHEMBL2107005::en1_A9:S;A10:S;A14:R;A25:S | CHEMBL2107005 | 1 | 1 | 19,694 | [
"\n RDKit 3D\n\n 55 59 0 0 0 0 0 0 0 0999 V2000\n 5.1903 0.0047 2.9848 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.1543 -0.1872 2.2454 O 0 0 0 0 0 0 0 0 0 0 0 0\n 4.0830 1.0176 1.3064 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.0452 2.0407 1.1584 C ... |
CHEMBL2107026::en0_A6:S;A15:R;A18:R | CHEMBL2107026 | 0 | 1 | 19,695 | [
"\n RDKit 3D\n\n 56 58 0 0 0 0 0 0 0 0999 V2000\n 4.7683 -0.6545 0.8110 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.1980 0.1003 0.0436 N 0 0 0 0 0 0 0 0 0 0 0 0\n 5.1029 0.7169 -1.0446 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.0426 -0.2212 -0.4586 C ... |
CHEMBL2107005::en4_A9:R;A10:S;A14:S;A25:S | CHEMBL2107005 | 4 | 1 | 19,696 | [
"\n RDKit 3D\n\n 55 59 0 0 0 0 0 0 0 0999 V2000\n 5.2245 3.0892 -0.7965 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.2992 1.9269 -0.5633 O 0 0 0 0 0 0 0 0 0 0 0 0\n 4.5344 1.1001 0.2822 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.7486 0.8725 1.0637 C ... |
CHEMBL2106999::en0_A1:S;A4:R;A5:S;A14:R;A16:S;A19:S | CHEMBL2106999 | 0 | 1 | 19,697 | [
"\n RDKit 3D\n\n 58 62 0 0 0 0 0 0 0 0999 V2000\n 0.6345 -0.2745 1.8380 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.6868 -0.1359 0.4497 C 0 0 2 0 0 0 0 0 0 0 0 0\n 0.3542 1.5610 0.2414 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.0008 1.6996 -0.2771 C ... |
CHEMBL2107032::en2_A6:R;A11:S;A20:R;A25:R | CHEMBL2107032 | 2 | 2 | 19,698 | [
"\n RDKit 3D\n\n 55 59 0 0 0 0 0 0 0 0999 V2000\n 5.1726 -0.4930 -1.6890 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.0870 -0.5423 -0.0777 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.6642 -0.1001 0.3398 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.2019 1.2231 -0.0949 C ... |
CHEMBL2106999::en3_A1:R;A4:S;A5:S;A14:R;A16:S;A19:S | CHEMBL2106999 | 3 | 1 | 19,700 | [
"\n RDKit 3D\n\n 58 62 0 0 0 0 0 0 0 0999 V2000\n 1.0317 -2.1664 2.4769 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.6778 -1.3570 1.5112 C 0 0 1 0 0 0 0 0 0 0 0 0\n -0.0616 -1.8737 0.4017 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.4560 -1.9997 0.7585 C ... |
CHEMBL2107032::en3_A6:S;A11:S;A20:R;A25:R | CHEMBL2107032 | 3 | 2 | 19,701 | [
"\n RDKit 3D\n\n 55 59 0 0 0 0 0 0 0 0999 V2000\n 6.2897 -0.5961 -0.7076 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.9055 -0.5557 -0.2872 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.1076 -1.6093 -0.4787 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.7051 -1.4488 -0.1835 C ... |
CHEMBL2107075::en1_A1:S | CHEMBL2107075 | 1 | 3 | 19,703 | [
"\n RDKit 3D\n\n 37 37 0 0 0 0 0 0 0 0999 V2000\n 3.7717 -2.4638 0.3820 N 0 0 0 0 0 0 0 0 0 0 0 0\n 2.9218 -1.6095 0.1468 C 0 0 1 0 0 0 0 0 0 0 0 0\n 2.0033 -0.9816 1.3016 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.0477 -0.0331 0.8378 C ... |
CHEMBL2107004::en0_A1:S;A4:S;A19:S;A20:S;A22:S;A24:R | CHEMBL2107004 | 0 | 1 | 19,706 | [
"\n RDKit 3D\n\n 58 62 0 0 0 0 0 0 0 0999 V2000\n -3.8535 -1.0394 1.1622 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.9676 -0.6057 -0.1114 C 0 0 2 0 0 0 0 0 0 0 0 0\n -3.3907 -1.3113 -1.2129 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.7774 -1.3784 -1.1828 C ... |
CHEMBL2107085::en1_A11:S;A13:R;A16:S;A20:R;A21:S | CHEMBL2107085 | 1 | 1 | 19,707 | [
"\n RDKit 3D\n\n 34 37 0 0 0 0 0 0 0 0999 V2000\n 5.4349 0.4493 0.3675 N 0 0 0 0 0 0 0 0 0 0 0 0\n 4.2007 0.2586 0.6911 C 0 0 0 0 0 3 0 0 0 0 0 0\n 3.7716 0.8796 1.8744 N 0 0 0 0 0 0 0 0 0 0 0 0\n 2.5545 0.8613 2.0872 C ... |
CHEMBL2106999::en4_A1:S;A4:R;A5:R;A14:R;A16:S;A19:S | CHEMBL2106999 | 4 | 1 | 19,708 | [
"\n RDKit 3D\n\n 58 62 0 0 0 0 0 0 0 0999 V2000\n 0.7790 -1.6794 1.9343 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.5839 -0.7691 1.0191 C 0 0 2 0 0 0 0 0 0 0 0 0\n 0.1390 0.7021 1.7558 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.1626 1.1190 1.2874 C ... |
CHEMBL2107004::en1_A1:R;A4:S;A19:S;A20:S;A22:S;A24:R | CHEMBL2107004 | 1 | 1 | 19,709 | [
"\n RDKit 3D\n\n 58 62 0 0 0 0 0 0 0 0999 V2000\n -5.4664 1.5665 0.0734 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.3058 0.2885 0.0154 C 0 0 1 0 0 0 0 0 0 0 0 0\n -3.8202 0.4758 -1.4524 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.3037 -0.0567 -1.6110 C ... |
CHEMBL2107026::en2_A6:S;A15:S;A18:S | CHEMBL2107026 | 2 | 2 | 19,710 | [
"\n RDKit 3D\n\n 56 58 0 0 0 0 0 0 0 0999 V2000\n 4.4639 2.6295 1.2572 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.8061 1.6839 0.3691 N 0 0 0 0 0 0 0 0 0 0 0 0\n 4.7160 1.0437 -0.4036 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.8317 1.1228 0.9720 C ... |
CHEMBL2107087::en1_A9:R;A21:S | CHEMBL2107087 | 1 | 3 | 19,712 | [
"\n RDKit 3D\n\n 46 48 0 0 0 0 0 0 0 0999 V2000\n -2.0707 3.3316 -2.2214 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.1755 2.2825 -1.7496 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.2779 2.8548 -1.9996 O 0 0 0 0 0 0 0 0 0 0 0 0\n -2.7895 1.1759 -1.0727 C ... |
CHEMBL2107020::en0_A4:S;A7:S;A11:S;A12:R;A17:R | CHEMBL2107020 | 0 | 4 | 19,715 | [
"\n RDKit 3D\n\n 67 67 0 0 0 0 0 0 0 0999 V2000\n -8.1178 1.8885 0.0620 C 0 0 0 0 0 0 0 0 0 0 0 0\n -7.7930 0.5987 -0.8717 C 0 0 0 0 0 0 0 0 0 0 0 0\n -6.5583 1.0965 -1.7902 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.2068 0.2799 -1.4307 C ... |
CHEMBL2107032::en1_A6:S;A11:R;A20:R;A25:R | CHEMBL2107032 | 1 | 1 | 19,719 | [
"\n RDKit 3D\n\n 55 59 0 0 0 0 0 0 0 0999 V2000\n 6.1143 1.4144 0.2921 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.8440 -0.2203 0.0379 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.5455 -0.4589 0.6387 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.4157 0.1561 -0.0218 C ... |
CHEMBL2106704::en0_A11:S;A14:S | CHEMBL2106704 | 0 | 2 | 19,720 | [
"\n RDKit 3D\n\n 53 54 0 0 0 0 0 0 0 0999 V2000\n -6.9340 -0.2774 1.2218 C 0 0 0 0 0 0 0 0 0 0 0 0\n -6.0877 0.6725 0.6537 C 0 0 0 0 0 0 0 0 0 0 0 0\n -6.1569 2.1217 1.5592 C 0 0 0 0 0 0 0 0 0 0 0 0\n -6.6408 1.1486 -0.7058 C ... |
CHEMBL2107004::en3_A1:R;A4:R;A19:S;A20:S;A22:S;A24:R | CHEMBL2107004 | 3 | 1 | 19,722 | [
"\n RDKit 3D\n\n 58 62 0 0 0 0 0 0 0 0999 V2000\n -4.6204 1.9460 0.8672 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.2422 0.4468 0.2264 C 0 0 1 0 0 0 0 0 0 0 0 0\n -3.5639 0.9452 -1.1395 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.0168 1.3242 -1.0348 C ... |
CHEMBL2106999::en1_A1:R;A4:R;A5:S;A14:R;A16:S;A19:S | CHEMBL2106999 | 1 | 1 | 19,723 | [
"\n RDKit 3D\n\n 58 62 0 0 0 0 0 0 0 0999 V2000\n -1.0006 0.2168 -2.2303 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.9148 0.0375 -0.5988 C 0 0 1 0 0 0 0 0 0 0 0 0\n -0.4213 -1.0981 -0.0546 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.1693 -1.3550 -0.1819 C ... |
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