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 |
|---|---|---|---|---|---|
CHEMBL2104786::en1_A5:R;A29:R | CHEMBL2104786 | 1 | 18 | 15,790 | [
"\n RDKit 3D\n\n 78 77 0 0 0 0 0 0 0 0999 V2000\n 7.1755 -0.2146 2.7466 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.8615 -0.2844 2.2525 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.0576 -1.3058 2.5794 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.2661 1.1321 2.8440 C ... |
CHEMBL2104786::en0_A5:S;A29:R | CHEMBL2104786 | 0 | 15 | 15,808 | [
"\n RDKit 3D\n\n 78 77 0 0 0 0 0 0 0 0999 V2000\n 8.9497 2.6225 1.4449 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.6243 1.8431 1.6655 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.4808 1.4004 3.0280 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.6855 3.1390 1.4890 C ... |
CHEMBL2104888::en2_A3:R;A11:R;A17:S;A19:R | CHEMBL2104888 | 2 | 5 | 15,823 | [
"\n RDKit 3D\n\n 56 59 0 0 0 0 0 0 0 0999 V2000\n 1.1693 1.3353 -1.6676 O 0 0 0 0 0 0 0 0 0 0 0 0\n 1.4635 0.3149 -0.6874 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.5079 -0.0960 -0.0062 N 0 0 0 0 0 0 0 0 0 0 0 0\n -0.7835 0.3017 -0.0681 C ... |
CHEMBL2104960::en0_A6:S | CHEMBL2104960 | 0 | 2 | 15,828 | [
"\n RDKit 3D\n\n 44 46 0 0 0 0 0 0 0 0999 V2000\n 3.0284 4.6452 -0.1834 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.8725 3.2052 0.5277 O 0 0 0 0 0 0 0 0 0 0 0 0\n 1.8849 2.6505 0.0063 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.1738 2.9591 -1.0585 C ... |
CHEMBL2104890::en2_A11:R;A12:R;A15:R;A23:R;A26:S | CHEMBL2104890 | 2 | 3 | 15,830 | [
"\n RDKit 3D\n\n 59 62 0 0 0 0 0 0 0 0999 V2000\n -8.9717 1.2207 2.0670 O 0 0 0 0 0 0 0 0 0 0 0 0\n -8.6193 1.4329 1.0676 C 0 0 0 0 0 0 0 0 0 0 0 0\n -9.3653 2.5585 0.4445 O 0 0 0 0 0 0 0 0 0 0 0 0\n -7.3358 1.1947 0.2595 C ... |
CHEMBL2104917::en0_A4:R;A5:S | CHEMBL2104917 | 0 | 3 | 15,833 | [
"\n RDKit 3D\n\n 60 62 0 0 0 0 0 0 0 0999 V2000\n -4.4812 -2.8083 -0.7030 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.1217 -2.2792 -1.0346 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.9652 -2.1206 -2.5608 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.0289 -0.6456 -0.5423 C ... |
CHEMBL2104968::en0_A2:R | CHEMBL2104968 | 0 | 4 | 15,836 | [
"\n RDKit 3D\n\n 45 47 0 0 0 0 0 0 0 0999 V2000\n -0.2706 1.5621 -3.8500 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.3274 0.4314 -2.6887 O 0 0 0 0 0 0 0 0 0 0 0 0\n -0.1134 1.1191 -1.1662 P 0 0 2 0 0 0 0 0 0 0 0 0\n 0.3593 2.4819 -0.9930 O ... |
CHEMBL2104946::en4_A2:S;A18:R;A21:R | CHEMBL2104946 | 4 | 1 | 15,840 | [
"\n RDKit 3D\n\n 46 50 0 0 0 0 0 0 0 0999 V2000\n -2.7290 -1.7179 1.5201 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.7727 -0.7236 1.2347 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.7360 -0.1975 -0.2850 C 0 0 2 0 0 0 0 0 0 0 0 0\n -3.0332 0.2804 -0.7468 C ... |
CHEMBL2104433::en2_A4:S;A8:R;A9:R;A11:R;A20:R;A29:S;A32:R;A35:R;A38:S;A41:S;A43:R;A45:R;A47:R;A50:S;A52:R;A57:R;A62:S;A67:S;A71:R;A73:R | CHEMBL2104433 | 2 | 3 | 15,841 | [
"\n RDKit 3D\n\n178179 0 0 0 0 0 0 0 0999 V2000\n 6.7354 -3.6584 1.4521 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.9757 -4.2180 2.7680 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.5126 -4.0912 2.4448 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.9727 -2.7954 2.0044 C ... |
CHEMBL2104888::en4_A3:R;A11:S;A17:R;A19:R | CHEMBL2104888 | 4 | 6 | 15,844 | [
"\n RDKit 3D\n\n 56 59 0 0 0 0 0 0 0 0999 V2000\n -0.4586 0.8851 1.9709 O 0 0 0 0 0 0 0 0 0 0 0 0\n -0.7006 0.4177 0.9365 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.1051 0.8634 -0.1608 N 0 0 0 0 0 0 0 0 0 0 0 0\n 1.4177 1.5880 -0.0867 C ... |
CHEMBL2104928::en2_A2:S;A36:R | CHEMBL2104928 | 2 | 4 | 15,850 | [
"\n RDKit 3D\n\n 69 74 0 0 0 0 0 0 0 0999 V2000\n -2.5434 -2.7426 -1.9761 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.0936 -1.7908 -1.1022 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.1607 -0.3173 -1.0485 C 0 0 2 0 0 0 0 0 0 0 0 0\n -1.6644 0.0397 -2.4252 C ... |
CHEMBL2104946::en1_A2:R;A18:R;A21:S | CHEMBL2104946 | 1 | 1 | 15,854 | [
"\n RDKit 3D\n\n 46 50 0 0 0 0 0 0 0 0999 V2000\n -2.7577 -1.3107 -2.0515 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.6861 -0.6079 -1.2102 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.7448 -0.4214 0.3133 C 0 0 1 0 0 0 0 0 0 0 0 0\n -3.0365 0.0037 0.8113 C ... |
CHEMBL2104946::en2_A2:S;A18:S;A21:S | CHEMBL2104946 | 2 | 1 | 15,855 | [
"\n RDKit 3D\n\n 46 50 0 0 0 0 0 0 0 0999 V2000\n -3.5204 -2.0832 1.3022 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.4451 -1.1184 1.4435 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.5049 -0.7509 0.1939 C 0 0 2 0 0 0 0 0 0 0 0 0\n -2.2143 -0.7894 -1.1155 C ... |
CHEMBL2104890::en3_A11:S;A12:R;A15:R;A23:R;A26:S | CHEMBL2104890 | 3 | 2 | 15,856 | [
"\n RDKit 3D\n\n 59 62 0 0 0 0 0 0 0 0999 V2000\n -9.0615 -2.5166 -1.5503 O 0 0 0 0 0 0 0 0 0 0 0 0\n -8.3684 -1.7067 -1.1726 C 0 0 0 0 0 0 0 0 0 0 0 0\n -8.9707 -0.3171 -0.9944 O 0 0 0 0 0 0 0 0 0 0 0 0\n -6.7881 -1.4410 -1.0213 C ... |
CHEMBL2104968::en3_A2:S | CHEMBL2104968 | 3 | 2 | 15,858 | [
"\n RDKit 3D\n\n 45 47 0 0 0 0 0 0 0 0999 V2000\n -0.8836 2.2953 -3.0615 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.3724 1.5138 -1.7433 O 0 0 0 0 0 0 0 0 0 0 0 0\n -0.5554 0.1280 -1.4980 P 0 0 1 0 0 0 0 0 0 0 0 0\n -0.8468 -0.5918 -2.7446 O ... |
CHEMBL2104890::en0_A11:R;A12:S;A15:R;A23:R;A26:S | CHEMBL2104890 | 0 | 2 | 15,860 | [
"\n RDKit 3D\n\n 59 62 0 0 0 0 0 0 0 0999 V2000\n 8.0442 -1.0944 0.5882 O 0 0 0 0 0 0 0 0 0 0 0 0\n 7.2604 -2.1222 0.7948 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.5732 -3.1823 1.1093 O 0 0 0 0 0 0 0 0 0 0 0 0\n 5.9341 -1.6912 0.5844 C ... |
CHEMBL2104928::en1_A2:R;A36:S | CHEMBL2104928 | 1 | 5 | 15,862 | [
"\n RDKit 3D\n\n 69 74 0 0 0 0 0 0 0 0999 V2000\n -4.4255 -1.0218 1.9858 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.6089 0.2790 2.0636 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.4188 1.4002 1.5651 C 0 0 1 0 0 0 0 0 0 0 0 0\n -3.9204 2.7437 1.4118 C ... |
CHEMBL2104970::en2_A7:S;A9:S;A23:S | CHEMBL2104970 | 2 | 1 | 15,867 | [
"\n RDKit 3D\n\n 44 47 0 0 0 0 0 0 0 0999 V2000\n -5.0643 -1.5179 2.0447 N 0 0 0 0 0 0 0 0 0 0 0 0\n -5.0257 -0.7780 1.1363 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.9235 0.1245 0.9262 O 0 0 0 0 0 0 0 0 0 0 0 0\n -3.6688 -0.6519 0.2361 C ... |
CHEMBL2104917::en3_A4:S;A5:R | CHEMBL2104917 | 3 | 3 | 15,868 | [
"\n RDKit 3D\n\n 60 62 0 0 0 0 0 0 0 0999 V2000\n -4.1956 -2.7918 0.1581 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.9949 -1.5570 0.7795 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.3341 -1.2886 2.2559 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.4672 -0.8123 0.5848 C ... |
CHEMBL2104960::en1_A6:R | CHEMBL2104960 | 1 | 2 | 15,871 | [
"\n RDKit 3D\n\n 44 46 0 0 0 0 0 0 0 0999 V2000\n -3.7616 -3.3847 0.3523 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.2331 -2.5147 -0.3437 O 0 0 0 0 0 0 0 0 0 0 0 0\n -1.8891 -1.8712 -0.1689 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.9091 -2.4869 0.6989 C ... |
CHEMBL2104888::en0_A3:R;A11:S;A17:S;A19:R | CHEMBL2104888 | 0 | 7 | 15,873 | [
"\n RDKit 3D\n\n 56 59 0 0 0 0 0 0 0 0999 V2000\n -0.0752 -1.2964 -1.2246 O 0 0 0 0 0 0 0 0 0 0 0 0\n 1.0174 -0.8739 -0.8139 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.0154 0.6701 -0.5080 N 0 0 0 0 0 0 0 0 0 0 0 0\n -0.1609 1.3187 -0.3324 C ... |
CHEMBL2104968::en2_A2:R | CHEMBL2104968 | 2 | 4 | 15,880 | [
"\n RDKit 3D\n\n 45 47 0 0 0 0 0 0 0 0999 V2000\n -0.3409 -2.0653 3.1553 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.9240 -1.4790 2.2848 O 0 0 0 0 0 0 0 0 0 0 0 0\n -0.3791 -1.3442 0.7442 P 0 0 2 0 0 0 0 0 0 0 0 0\n 0.0985 -2.7443 0.3529 O ... |
CHEMBL2104917::en2_A4:R;A5:R | CHEMBL2104917 | 2 | 4 | 15,884 | [
"\n RDKit 3D\n\n 60 62 0 0 0 0 0 0 0 0999 V2000\n -3.9759 -2.1316 -0.6254 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.5989 -1.6932 -1.8788 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.9010 -2.4600 -3.0058 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.0207 -1.0791 -2.0179 C ... |
CHEMBL2104928::en0_A2:S;A36:S | CHEMBL2104928 | 0 | 4 | 15,888 | [
"\n RDKit 3D\n\n 69 74 0 0 0 0 0 0 0 0999 V2000\n -1.6666 3.8105 -0.3192 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.0817 2.2764 -0.7494 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.6628 1.5541 0.3246 C 0 0 2 0 0 0 0 0 0 0 0 0\n -3.4393 2.3151 1.2502 C ... |
CHEMBL2104879::en4_A9:R;A10:S;A13:R;A22:R;A25:S | CHEMBL2104879 | 4 | 5 | 15,892 | [
"\n RDKit 3D\n\n 55 56 0 0 0 0 0 0 0 0999 V2000\n 8.2004 -1.0087 0.6149 O 0 0 0 0 0 0 0 0 0 0 0 0\n 7.7555 -0.2051 1.1180 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.5435 0.2235 2.4138 O 0 0 0 0 0 0 0 0 0 0 0 0\n 7.3916 1.1209 0.2572 C ... |
CHEMBL2104928::en3_A2:R;A36:R | CHEMBL2104928 | 3 | 3 | 15,897 | [
"\n RDKit 3D\n\n 69 74 0 0 0 0 0 0 0 0999 V2000\n -0.9579 2.3614 -2.5383 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.7012 0.9376 -2.7975 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.2256 0.3760 -1.5888 C 0 0 1 0 0 0 0 0 0 0 0 0\n -2.8784 -0.8722 -2.1372 C ... |
CHEMBL2104890::en4_A11:R;A12:S;A15:S;A23:R;A26:S | CHEMBL2104890 | 4 | 3 | 15,900 | [
"\n RDKit 3D\n\n 59 62 0 0 0 0 0 0 0 0999 V2000\n 4.5652 4.0269 -1.1063 O 0 0 0 0 0 0 0 0 0 0 0 0\n 4.1701 2.7709 -0.6769 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.9300 2.8956 -0.2523 O 0 0 0 0 0 0 0 0 0 0 0 0\n 4.9916 1.6541 -0.7139 C ... |
CHEMBL2104917::en1_A4:S;A5:S | CHEMBL2104917 | 1 | 5 | 15,903 | [
"\n RDKit 3D\n\n 60 62 0 0 0 0 0 0 0 0999 V2000\n -4.1276 -4.3595 0.3987 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.6465 -3.1233 0.8608 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.8429 -2.1536 1.3690 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.8888 -2.2841 -0.3760 C ... |
CHEMBL2104967::en0_A15:S | CHEMBL2104967 | 0 | 4 | 15,908 | [
"\n RDKit 3D\n\n 63 65 0 0 0 0 0 0 0 0999 V2000\n 8.2364 0.3970 -1.6094 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.3105 1.2614 -1.0810 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.3503 1.7567 0.2975 O 0 0 0 0 0 0 0 0 0 0 0 0\n 6.7984 0.7401 1.1034 C ... |
CHEMBL2104967::en1_A15:R | CHEMBL2104967 | 1 | 4 | 15,912 | [
"\n RDKit 3D\n\n 63 65 0 0 0 0 0 0 0 0999 V2000\n -8.7594 1.3432 1.0764 C 0 0 0 0 0 0 0 0 0 0 0 0\n -7.9154 -0.1802 1.2563 C 0 0 0 0 0 0 0 0 0 0 0 0\n -6.5699 0.0974 0.7555 O 0 0 0 0 0 0 0 0 0 0 0 0\n -5.5847 0.7847 1.5752 C ... |
CHEMBL2104968::en1_A2:S | CHEMBL2104968 | 1 | 4 | 15,916 | [
"\n RDKit 3D\n\n 45 47 0 0 0 0 0 0 0 0999 V2000\n -0.3416 1.1078 -3.9870 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.1874 0.8437 -2.4686 O 0 0 0 0 0 0 0 0 0 0 0 0\n -0.5042 -0.3030 -1.7005 P 0 0 1 0 0 0 0 0 0 0 0 0\n -0.6527 -1.5086 -2.5645 O ... |
CHEMBL2104970::en0_A7:S;A9:R;A23:S | CHEMBL2104970 | 0 | 1 | 15,920 | [
"\n RDKit 3D\n\n 44 47 0 0 0 0 0 0 0 0999 V2000\n -5.5508 -0.4231 1.9807 N 0 0 0 0 0 0 0 0 0 0 0 0\n -5.1812 -0.9870 0.8346 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.9621 -1.2081 0.0500 O 0 0 0 0 0 0 0 0 0 0 0 0\n -3.6170 -0.6926 0.4437 C ... |
CHEMBL2104860::en4_A4:R;A7:R;A8:S;A11:R;A13:S;A15:R;A17:S;A19:R;A22:S | CHEMBL2104860 | 4 | 2 | 15,921 | [
"\n RDKit 3D\n\n 68 73 0 0 0 0 0 0 0 0999 V2000\n -5.4542 1.3999 1.3593 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.0437 1.1071 0.0983 O 0 0 0 0 0 0 0 0 0 0 0 0\n -4.4821 0.1273 -0.4544 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.0657 0.3019 -0.8790 O ... |
CHEMBL2104970::en1_A7:R;A9:R;A23:S | CHEMBL2104970 | 1 | 1 | 15,923 | [
"\n RDKit 3D\n\n 44 47 0 0 0 0 0 0 0 0999 V2000\n 5.2820 0.0523 1.3994 N 0 0 0 0 0 0 0 0 0 0 0 0\n 4.6924 0.9019 0.9868 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.1251 2.2583 1.0160 O 0 0 0 0 0 0 0 0 0 0 0 0\n 3.5254 0.7151 0.2395 C ... |
CHEMBL2104970::en3_A7:R;A9:S;A23:S | CHEMBL2104970 | 3 | 1 | 15,924 | [
"\n RDKit 3D\n\n 44 47 0 0 0 0 0 0 0 0999 V2000\n -5.9928 1.5321 1.0132 N 0 0 0 0 0 0 0 0 0 0 0 0\n -5.1034 1.5436 0.0147 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.2204 2.6570 -0.7318 O 0 0 0 0 0 0 0 0 0 0 0 0\n -3.9185 0.6383 -0.1529 C ... |
CHEMBL2104946::en3_A2:R;A18:S;A21:S | CHEMBL2104946 | 3 | 1 | 15,925 | [
"\n RDKit 3D\n\n 46 50 0 0 0 0 0 0 0 0999 V2000\n -2.7355 -1.7912 -1.4726 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.8114 -0.7697 -0.9915 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.7461 -0.2221 0.5016 C 0 0 1 0 0 0 0 0 0 0 0 0\n -3.0127 0.3555 0.9351 C ... |
CHEMBL2104860::en1_A4:S;A7:R;A8:R;A11:R;A13:S;A15:R;A17:S;A19:R;A22:S | CHEMBL2104860 | 1 | 2 | 15,926 | [
"\n RDKit 3D\n\n 68 73 0 0 0 0 0 0 0 0999 V2000\n -3.2171 -2.5125 0.5093 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.0482 -1.8634 1.2624 O 0 0 0 0 0 0 0 0 0 0 0 0\n -4.2414 -0.3288 0.7801 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.0923 0.5057 1.0909 O ... |
CHEMBL2104970::en4_A7:S;A9:R;A23:R | CHEMBL2104970 | 4 | 1 | 15,928 | [
"\n RDKit 3D\n\n 44 47 0 0 0 0 0 0 0 0999 V2000\n 5.9805 -1.1258 -0.8668 N 0 0 0 0 0 0 0 0 0 0 0 0\n 4.9587 -1.7894 -0.1429 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.9632 -2.5900 0.4758 O 0 0 0 0 0 0 0 0 0 0 0 0\n 3.8028 -0.8045 -0.3980 C ... |
CHEMBL2105014::en0_A2:R | CHEMBL2105014 | 0 | 2 | 15,929 | [
"\n RDKit 3D\n\n 32 32 0 0 0 0 0 0 0 0999 V2000\n 3.4849 1.2775 0.1059 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.1725 0.7134 0.2267 N 0 0 0 0 0 0 0 0 0 0 0 0\n 1.9387 -0.4658 0.5272 C 0 0 2 0 0 0 0 0 0 0 0 0\n 2.2820 -1.4499 -0.6557 C ... |
CHEMBL2105014::en1_A2:S | CHEMBL2105014 | 1 | 2 | 15,931 | [
"\n RDKit 3D\n\n 32 32 0 0 0 0 0 0 0 0999 V2000\n 3.3446 -0.7522 0.6782 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.2869 -0.8203 -0.0914 N 0 0 0 0 0 0 0 0 0 0 0 0\n 1.7400 0.7264 -0.1802 C 0 0 1 0 0 0 0 0 0 0 0 0\n 2.7197 1.7106 -0.9014 C ... |
CHEMBL2104890::en1_A11:S;A12:S;A15:R;A23:R;A26:S | CHEMBL2104890 | 1 | 3 | 15,933 | [
"\n RDKit 3D\n\n 59 62 0 0 0 0 0 0 0 0999 V2000\n 7.6171 3.0457 -2.9055 O 0 0 0 0 0 0 0 0 0 0 0 0\n 7.0917 2.6374 -1.7832 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.0944 3.7480 -0.7842 O 0 0 0 0 0 0 0 0 0 0 0 0\n 6.4211 1.5951 -1.5171 C ... |
CHEMBL2104860::en3_A4:S;A7:S;A8:R;A11:R;A13:S;A15:R;A17:S;A19:R;A22:S | CHEMBL2104860 | 3 | 2 | 15,936 | [
"\n RDKit 3D\n\n 68 73 0 0 0 0 0 0 0 0999 V2000\n -6.0389 -0.0443 1.4602 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.8070 -0.7038 0.8967 O 0 0 0 0 0 0 0 0 0 0 0 0\n -4.3615 0.1863 -0.2881 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.0031 -0.3533 -0.5626 O ... |
CHEMBL2104994::en1_A3:R;A19:R | CHEMBL2104994 | 1 | 2 | 15,938 | [
"\n RDKit 3D\n\n 46 49 0 0 0 0 0 0 0 0999 V2000\n -5.4325 -0.5555 -2.1534 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.5067 -0.2742 -0.9808 N 0 0 0 0 0 0 0 0 0 0 0 0\n -3.7379 1.1739 -1.3644 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.4066 0.9806 -0.5312 C ... |
CHEMBL2104955::en1_A2:S;A12:R;A14:S;A15:R;A21:R;A23:S | CHEMBL2104955 | 1 | 1 | 15,940 | [
"\n RDKit 3D\n\n 61 63 0 0 0 0 0 0 0 0999 V2000\n 6.7795 -0.5205 -1.2429 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.0357 0.2642 -0.8257 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.2255 1.2714 0.4458 C 0 0 1 0 0 0 0 0 0 0 0 0\n 6.5943 2.5995 0.1731 O ... |
CHEMBL2104996::en3_A6:S;A11:R;A12:S | CHEMBL2104996 | 3 | 3 | 15,941 | [
"\n RDKit 3D\n\n 54 58 0 0 0 0 0 0 0 0999 V2000\n 2.6713 -1.3460 -1.8931 O 0 0 0 0 0 0 0 0 0 0 0 0\n 3.0758 -0.8985 -0.8173 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.0967 -0.2405 0.2305 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.8366 -0.5633 -0.1845 N ... |
CHEMBL2104932::en2_A3:S;A7:S;A8:R;A10:S;A21:R;A23:R;A26:S | CHEMBL2104932 | 2 | 1 | 15,944 | [
"\n RDKit 3D\n\n 57 60 0 0 0 0 0 0 0 0999 V2000\n 4.8599 1.0593 1.5490 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.7532 0.9284 0.7401 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.0742 2.1244 0.6787 O 0 0 0 0 0 0 0 0 0 0 0 0\n 3.6190 -0.1288 -0.1389 C ... |
CHEMBL2104994::en3_A3:S;A19:S | CHEMBL2104994 | 3 | 2 | 15,945 | [
"\n RDKit 3D\n\n 46 49 0 0 0 0 0 0 0 0999 V2000\n -6.0363 -0.0069 0.3336 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.5609 -0.2545 0.0531 N 0 0 0 0 0 0 0 0 0 0 0 0\n -3.9468 1.3207 -0.0971 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.4329 1.0203 0.3051 C ... |
CHEMBL2104932::en1_A3:R;A7:R;A8:R;A10:S;A21:R;A23:R;A26:S | CHEMBL2104932 | 1 | 1 | 15,947 | [
"\n RDKit 3D\n\n 57 60 0 0 0 0 0 0 0 0999 V2000\n 5.5950 0.3124 0.6009 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.3322 0.2826 0.0635 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.2209 0.6418 -1.1250 O 0 0 0 0 0 0 0 0 0 0 0 0\n 3.2563 0.5066 1.0357 C ... |
CHEMBL2104932::en3_A3:R;A7:S;A8:R;A10:S;A21:R;A23:R;A26:S | CHEMBL2104932 | 3 | 1 | 15,948 | [
"\n RDKit 3D\n\n 57 60 0 0 0 0 0 0 0 0999 V2000\n 4.8559 -1.8339 0.1331 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.5087 -0.6379 -0.1332 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.1721 0.2714 -0.8911 O 0 0 0 0 0 0 0 0 0 0 0 0\n 3.3199 0.0297 0.5082 C ... |
CHEMBL2104932::en4_A3:S;A7:R;A8:S;A10:S;A21:R;A23:R;A26:S | CHEMBL2104932 | 4 | 1 | 15,949 | [
"\n RDKit 3D\n\n 57 60 0 0 0 0 0 0 0 0999 V2000\n -5.0954 -0.4433 -2.3595 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.7137 -0.1839 -1.6383 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.7966 0.5248 -2.3101 O 0 0 0 0 0 0 0 0 0 0 0 0\n -3.5058 -0.1466 -0.1288 C ... |
CHEMBL2105032::en0_A5:S;A7:R | CHEMBL2105032 | 0 | 3 | 15,950 | [
"\n RDKit 3D\n\n 57 59 0 0 0 0 0 0 0 0999 V2000\n 9.1539 2.3705 0.9510 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.6890 1.0762 0.3384 O 0 0 0 0 0 0 0 0 0 0 0 0\n 7.7499 0.6152 0.9709 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.4457 0.8443 2.0668 O ... |
CHEMBL2105032::en2_A5:S;A7:S | CHEMBL2105032 | 2 | 1 | 15,953 | [
"\n RDKit 3D\n\n 57 59 0 0 0 0 0 0 0 0999 V2000\n -9.6656 1.2249 -0.9096 C 0 0 0 0 0 0 0 0 0 0 0 0\n -9.0862 0.4905 0.4144 O 0 0 0 0 0 0 0 0 0 0 0 0\n -7.8168 1.0733 0.7833 C 0 0 0 0 0 0 0 0 0 0 0 0\n -7.0460 1.8105 0.1761 O ... |
CHEMBL2104996::en2_A6:R;A11:R;A12:S | CHEMBL2104996 | 2 | 3 | 15,954 | [
"\n RDKit 3D\n\n 54 58 0 0 0 0 0 0 0 0999 V2000\n 1.9782 0.3336 1.4742 O 0 0 0 0 0 0 0 0 0 0 0 0\n 2.6327 -0.3874 0.6475 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.1405 -1.4151 -0.0735 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.8454 -1.8244 0.1056 N ... |
CHEMBL2104996::en4_A6:R;A11:S;A12:R | CHEMBL2104996 | 4 | 3 | 15,957 | [
"\n RDKit 3D\n\n 54 58 0 0 0 0 0 0 0 0999 V2000\n 2.0727 0.8632 1.1873 O 0 0 0 0 0 0 0 0 0 0 0 0\n 2.7512 -0.2082 0.6951 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.0548 -1.1358 -0.0166 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.7173 -1.2569 0.1159 N ... |
CHEMBL2105032::en1_A5:R;A7:R | CHEMBL2105032 | 1 | 2 | 15,960 | [
"\n RDKit 3D\n\n 57 59 0 0 0 0 0 0 0 0999 V2000\n -10.5722 -1.5199 0.0120 C 0 0 0 0 0 0 0 0 0 0 0 0\n -9.2923 -1.0287 0.4731 O 0 0 0 0 0 0 0 0 0 0 0 0\n -8.8928 0.1749 -0.3695 C 0 0 0 0 0 0 0 0 0 0 0 0\n -9.4782 0.5469 -1.2739 O ... |
CHEMBL2104996::en1_A6:S;A11:S;A12:S | CHEMBL2104996 | 1 | 3 | 15,962 | [
"\n RDKit 3D\n\n 54 58 0 0 0 0 0 0 0 0999 V2000\n 3.1561 3.0022 0.8780 O 0 0 0 0 0 0 0 0 0 0 0 0\n 3.0285 1.6147 0.9019 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.7632 1.2421 1.4439 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.1891 0.3782 0.4518 N ... |
CHEMBL2104978::en1_A14:S | CHEMBL2104978 | 1 | 8 | 15,965 | [
"\n RDKit 3D\n\n 69 72 0 0 0 0 0 0 0 0999 V2000\n 8.4037 3.5742 -1.4025 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.7385 1.9948 -1.2154 O 0 0 0 0 0 0 0 0 0 0 0 0\n 7.7309 1.3827 -0.9144 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.4962 1.7487 -0.7461 C ... |
CHEMBL2104932::en0_A3:S;A7:R;A8:R;A10:S;A21:R;A23:R;A26:S | CHEMBL2104932 | 0 | 1 | 15,973 | [
"\n RDKit 3D\n\n 57 60 0 0 0 0 0 0 0 0999 V2000\n 5.3791 -1.1401 0.0255 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.1439 -1.3945 0.8503 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.8047 -2.1750 1.4223 O 0 0 0 0 0 0 0 0 0 0 0 0\n 3.4318 0.0673 0.8501 C ... |
CHEMBL2104860::en2_A4:R;A7:S;A8:R;A11:R;A13:S;A15:R;A17:S;A19:R;A22:S | CHEMBL2104860 | 2 | 2 | 15,974 | [
"\n RDKit 3D\n\n 68 73 0 0 0 0 0 0 0 0999 V2000\n -3.9701 -2.4912 -2.0545 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.2431 -2.3961 -0.6157 O 0 0 0 0 0 0 0 0 0 0 0 0\n -4.1261 -0.8341 -0.2205 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.7080 -0.4716 -0.4367 O ... |
CHEMBL2104978::en0_A14:R | CHEMBL2104978 | 0 | 10 | 15,976 | [
"\n RDKit 3D\n\n 69 72 0 0 0 0 0 0 0 0999 V2000\n -10.0703 3.4345 1.2524 C 0 0 0 0 0 0 0 0 0 0 0 0\n -9.1740 2.2966 2.0202 O 0 0 0 0 0 0 0 0 0 0 0 0\n -8.1058 1.9529 1.3364 C 0 0 0 0 0 0 0 0 0 0 0 0\n -7.2535 0.9951 2.0480 C ... |
CHEMBL2104996::en0_A6:R;A11:S;A12:S | CHEMBL2104996 | 0 | 3 | 15,986 | [
"\n RDKit 3D\n\n 54 58 0 0 0 0 0 0 0 0999 V2000\n 1.7113 1.2421 0.5141 O 0 0 0 0 0 0 0 0 0 0 0 0\n 2.5452 0.1899 0.1943 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.0926 -0.9825 -0.2243 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.8289 -1.4023 0.0943 N ... |
CHEMBL2105074::en0_A4:S;A16:R;A20:R;A25:S | CHEMBL2105074 | 0 | 3 | 15,989 | [
"\n RDKit 3D\n\n 53 55 0 0 0 0 0 0 0 0999 V2000\n 3.9313 3.9666 -0.6876 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.8572 2.4378 0.1488 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.4758 1.5181 -0.6881 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.4861 2.3983 0.4493 C ... |
CHEMBL2105086::en1_A2:R;A7:S | CHEMBL2105086 | 1 | 5 | 15,992 | [
"\n RDKit 3D\n\n 49 51 0 0 0 0 0 0 0 0999 V2000\n -4.1630 2.6645 -1.8175 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.0329 1.2463 -1.2111 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.5400 1.1294 0.1646 C 0 0 1 0 0 0 0 0 0 0 0 0\n -4.6300 0.4977 0.9798 C ... |
CHEMBL2105086::en3_A2:R;A7:R | CHEMBL2105086 | 3 | 6 | 15,997 | [
"\n RDKit 3D\n\n 49 51 0 0 0 0 0 0 0 0999 V2000\n -1.1232 1.6566 2.1197 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.8271 0.8380 1.3690 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.3345 -0.3293 1.5522 C 0 0 1 0 0 0 0 0 0 0 0 0\n -3.8030 -0.3321 1.5127 C ... |
CHEMBL2105010::en0_A1:R;A12:R;A13:S;A16:R;A18:R;A21:S | CHEMBL2105010 | 0 | 1 | 16,003 | [
"\n RDKit 3D\n\n 54 58 0 0 0 0 0 0 0 0999 V2000\n 2.4046 1.5434 0.4242 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.9275 -0.0764 0.3857 C 0 0 2 0 0 0 0 0 0 0 0 0\n 2.5691 -0.7217 1.5179 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.0196 -1.2350 1.1685 C ... |
CHEMBL2105010::en1_A1:S;A12:R;A13:S;A16:R;A18:R;A21:S | CHEMBL2105010 | 1 | 1 | 16,004 | [
"\n RDKit 3D\n\n 54 58 0 0 0 0 0 0 0 0999 V2000\n 2.1167 -1.3563 -1.9652 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.8290 -0.7792 -0.5851 C 0 0 1 0 0 0 0 0 0 0 0 0\n 2.3759 -1.3763 0.6303 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.9395 -1.3243 0.7364 C ... |
CHEMBL2105010::en2_A1:R;A12:S;A13:S;A16:R;A18:R;A21:S | CHEMBL2105010 | 2 | 1 | 16,005 | [
"\n RDKit 3D\n\n 54 58 0 0 0 0 0 0 0 0999 V2000\n 2.2099 1.1520 -1.2337 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.9092 0.0478 0.0564 C 0 0 2 0 0 0 0 0 0 0 0 0\n 2.7728 0.7544 1.2753 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.2839 0.3192 1.1695 C ... |
CHEMBL2105032::en3_A5:R;A7:S | CHEMBL2105032 | 3 | 3 | 16,006 | [
"\n RDKit 3D\n\n 57 59 0 0 0 0 0 0 0 0999 V2000\n -7.5636 3.5542 0.7140 C 0 0 0 0 0 0 0 0 0 0 0 0\n -7.4155 1.9929 0.4237 O 0 0 0 0 0 0 0 0 0 0 0 0\n -6.9992 1.9704 -0.8404 C 0 0 0 0 0 0 0 0 0 0 0 0\n -6.7239 2.7857 -1.6777 O ... |
CHEMBL2104975::en0_A2:S;A22:R;A25:R | CHEMBL2104975 | 0 | 7 | 16,009 | [
"\n RDKit 3D\n\n 91 97 0 0 0 0 0 0 0 0999 V2000\n -12.5846 -3.0014 -0.4638 C 0 0 0 0 0 0 0 0 0 0 0 0\n -12.5997 -1.9321 0.4821 C 0 0 0 0 0 0 0 0 0 0 0 0\n -12.3280 -0.4237 -0.3212 C 0 0 2 0 0 0 0 0 0 0 0 0\n -13.2000 -0.2900 -1.4965 C ... |
CHEMBL2104975::en3_A2:R;A22:S;A25:R | CHEMBL2104975 | 3 | 8 | 16,016 | [
"\n RDKit 3D\n\n 91 97 0 0 0 0 0 0 0 0999 V2000\n 11.6919 -1.4511 3.6147 C 0 0 0 0 0 0 0 0 0 0 0 0\n 12.6806 -1.0312 2.6571 C 0 0 0 0 0 0 0 0 0 0 0 0\n 12.0222 0.3409 1.9111 C 0 0 1 0 0 0 0 0 0 0 0 0\n 13.0542 0.9794 0.9205 C ... |
CHEMBL2104994::en2_A3:S;A5:R;A19:R | CHEMBL2104994 | 2 | 3 | 16,024 | [
"\n RDKit 3D\n\n 46 49 0 0 0 0 0 0 0 0999 V2000\n 5.2564 1.2202 0.2841 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.9558 0.6454 0.2557 N 0 0 0 0 0 0 0 0 0 0 0 0\n 3.6204 0.5805 -1.1248 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.1921 0.2758 -1.2127 C ... |
CHEMBL2104955::en3_A2:S;A12:S;A14:S;A15:R;A21:R;A23:S | CHEMBL2104955 | 3 | 1 | 16,027 | [
"\n RDKit 3D\n\n 61 63 0 0 0 0 0 0 0 0999 V2000\n 7.3304 0.3111 0.8414 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.1815 -0.1928 0.5859 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.8870 -0.5277 -0.7916 C 0 0 1 0 0 0 0 0 0 0 0 0\n 5.5023 -1.8937 -0.7415 O ... |
CHEMBL2104860::en0_A4:R;A7:R;A8:R;A11:R;A13:S;A15:R;A17:S;A19:R;A22:S | CHEMBL2104860 | 0 | 2 | 16,028 | [
"\n RDKit 3D\n\n 68 73 0 0 0 0 0 0 0 0999 V2000\n -4.4766 -2.8308 0.2922 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.9095 -2.1484 -0.5787 O 0 0 0 0 0 0 0 0 0 0 0 0\n -4.4186 -0.6060 -0.5301 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.9324 -0.7385 -0.3543 O ... |
CHEMBL2104994::en0_A3:S;A5:S;A19:R | CHEMBL2104994 | 0 | 2 | 16,030 | [
"\n RDKit 3D\n\n 46 49 0 0 0 0 0 0 0 0999 V2000\n -5.0393 1.7386 0.7369 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.5556 1.2334 1.0344 N 0 0 0 0 0 0 0 0 0 0 0 0\n -3.2256 0.2109 1.7360 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.3850 -0.8619 0.8636 C ... |
CHEMBL2104955::en0_A2:R;A12:R;A14:S;A15:R;A21:R;A23:S | CHEMBL2104955 | 0 | 1 | 16,032 | [
"\n RDKit 3D\n\n 61 63 0 0 0 0 0 0 0 0999 V2000\n 5.6574 1.6784 -0.0918 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.5387 0.4440 0.8035 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.7071 0.7175 2.0416 C 0 0 2 0 0 0 0 0 0 0 0 0\n 5.5761 0.9464 3.1757 O ... |
CHEMBL2104955::en4_A2:R;A12:R;A14:R;A15:R;A21:R;A23:S | CHEMBL2104955 | 4 | 1 | 16,033 | [
"\n RDKit 3D\n\n 61 63 0 0 0 0 0 0 0 0999 V2000\n 7.2375 -2.1431 -1.1131 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.2191 -1.7239 -0.6322 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.0202 -2.2472 -0.1663 C 0 0 2 0 0 0 0 0 0 0 0 0\n 5.1135 -3.5899 -0.7049 O ... |
CHEMBL2105086::en0_A2:S;A7:S | CHEMBL2105086 | 0 | 6 | 16,034 | [
"\n RDKit 3D\n\n 49 51 0 0 0 0 0 0 0 0999 V2000\n -3.3484 2.4996 -0.8139 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.8564 1.3458 -1.5243 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.2150 0.1122 -1.4690 C 0 0 2 0 0 0 0 0 0 0 0 0\n -4.5336 -0.1790 -0.8767 C ... |
CHEMBL2104975::en4_A2:S;A22:R;A25:S | CHEMBL2104975 | 4 | 6 | 16,040 | [
"\n RDKit 3D\n\n 91 97 0 0 0 0 0 0 0 0999 V2000\n -13.5411 0.7628 1.9371 C 0 0 0 0 0 0 0 0 0 0 0 0\n -12.1094 0.4646 1.3322 C 0 0 0 0 0 0 0 0 0 0 0 0\n -12.1280 -0.2335 0.0922 C 0 0 2 0 0 0 0 0 0 0 0 0\n -12.2420 -1.7394 0.4517 C ... |
CHEMBL2104975::en1_A2:R;A22:R;A25:R | CHEMBL2104975 | 1 | 5 | 16,046 | [
"\n RDKit 3D\n\n 91 97 0 0 0 0 0 0 0 0999 V2000\n -13.5691 -0.9100 1.0174 C 0 0 0 0 0 0 0 0 0 0 0 0\n -12.7048 -2.0109 0.1695 C 0 0 0 0 0 0 0 0 0 0 0 0\n -11.6720 -1.0634 -0.7333 C 0 0 1 0 0 0 0 0 0 0 0 0\n -12.1652 0.1319 -1.4356 C ... |
CHEMBL2105099::en0_A1:R;A3:R;A12:R;A14:S;A16:S | CHEMBL2105099 | 0 | 2 | 16,051 | [
"\n RDKit 3D\n\n 37 37 0 0 0 0 0 0 0 0999 V2000\n 2.6403 2.0515 -1.2792 O 0 0 0 0 0 0 0 0 0 0 0 0\n 2.2036 0.6034 -0.9933 C 0 0 2 0 0 0 0 0 0 0 0 0\n 1.1798 0.8916 -0.0423 O 0 0 0 0 0 0 0 0 0 0 0 0\n 0.4580 -0.3118 -0.0374 C ... |
CHEMBL2105033::en1_A25:R | CHEMBL2105033 | 1 | 12 | 16,053 | [
"\n RDKit 3D\n\n 70 74 0 0 0 0 0 0 0 0999 V2000\n -5.9159 -4.4682 0.2583 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.4431 -4.7870 0.5744 O 0 0 0 0 0 0 0 0 0 0 0 0\n -3.6684 -3.4307 0.6431 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.2065 -3.6399 0.7537 C ... |
CHEMBL2105074::en2_A4:S;A16:S;A20:R;A25:S | CHEMBL2105074 | 2 | 3 | 16,065 | [
"\n RDKit 3D\n\n 53 55 0 0 0 0 0 0 0 0999 V2000\n -3.4322 -3.7750 -0.3880 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.2437 -2.7117 0.5728 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.6085 -2.0110 0.9556 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.3478 -1.4593 -0.2027 C ... |
CHEMBL2105099::en1_A1:S;A3:R;A12:R;A14:S;A16:S | CHEMBL2105099 | 1 | 2 | 16,068 | [
"\n RDKit 3D\n\n 37 37 0 0 0 0 0 0 0 0999 V2000\n 1.4643 2.8448 -0.4402 O 0 0 0 0 0 0 0 0 0 0 0 0\n 2.0180 1.4324 0.1299 C 0 0 1 0 0 0 0 0 0 0 0 0\n 1.0121 0.9300 0.7783 O 0 0 0 0 0 0 0 0 0 0 0 0\n 0.5518 -0.1905 0.0324 C ... |
CHEMBL2105074::en1_A4:R;A16:R;A20:R;A25:S | CHEMBL2105074 | 1 | 3 | 16,070 | [
"\n RDKit 3D\n\n 53 55 0 0 0 0 0 0 0 0999 V2000\n -3.2586 -1.6843 -2.3004 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.8579 -2.1582 -1.4696 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.6271 -1.5381 -2.3290 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.7035 -1.3029 -0.0999 C ... |
CHEMBL2105063::en2_A9:R;A10:R;A27:R;A30:S | CHEMBL2105063 | 2 | 7 | 16,073 | [
"\n RDKit 3D\n\n 63 65 0 0 0 0 0 0 0 0999 V2000\n 5.5053 0.6501 2.1194 O 0 0 0 0 0 0 0 0 0 0 0 0\n 5.8411 1.2601 1.3686 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.2466 2.6643 1.3105 O 0 0 0 0 0 0 0 0 0 0 0 0\n 7.0330 1.2982 0.3161 C ... |
CHEMBL2105074::en3_A4:R;A16:S;A20:R;A25:S | CHEMBL2105074 | 3 | 2 | 16,080 | [
"\n RDKit 3D\n\n 53 55 0 0 0 0 0 0 0 0999 V2000\n -4.3876 3.4919 -0.9598 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.4482 2.3541 -1.7043 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.0485 2.3830 -3.0888 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.1788 1.1618 -1.0490 C ... |
CHEMBL2105063::en1_A9:S;A10:S;A27:R;A30:S | CHEMBL2105063 | 1 | 5 | 16,082 | [
"\n RDKit 3D\n\n 63 65 0 0 0 0 0 0 0 0999 V2000\n 7.5412 -2.6387 -0.6703 O 0 0 0 0 0 0 0 0 0 0 0 0\n 7.9348 -1.8061 -1.1015 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.2448 -1.2385 -1.3045 O 0 0 0 0 0 0 0 0 0 0 0 0\n 7.1050 -0.5866 -1.6580 C ... |
CHEMBL2105104::en0_A1:S | CHEMBL2105104 | 0 | 1 | 16,087 | [
"\n RDKit 3D\n\n 56 58 0 0 0 0 0 0 0 0999 V2000\n -3.9339 1.3689 2.2933 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.7393 0.8714 1.1877 C 0 0 2 0 0 0 0 0 0 0 0 0\n -4.5056 -0.1610 0.5132 N 0 0 0 0 0 0 0 0 0 0 0 0\n -3.3157 -0.5194 -0.0216 C ... |
CHEMBL2105086::en2_A2:S;A7:R | CHEMBL2105086 | 2 | 6 | 16,088 | [
"\n RDKit 3D\n\n 49 51 0 0 0 0 0 0 0 0999 V2000\n -2.9513 3.3579 -0.6581 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.1899 2.1607 0.2443 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.6041 1.0278 -0.2324 C 0 0 2 0 0 0 0 0 0 0 0 0\n -4.9437 0.6673 0.3116 C ... |
CHEMBL2105104::en1_A1:R | CHEMBL2105104 | 1 | 2 | 16,094 | [
"\n RDKit 3D\n\n 56 58 0 0 0 0 0 0 0 0999 V2000\n -3.5287 -0.5795 -3.0710 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.4864 -0.2643 -1.9695 C 0 0 1 0 0 0 0 0 0 0 0 0\n -4.3927 -0.5714 -0.6445 N 0 0 0 0 0 0 0 0 0 0 0 0\n -3.2924 -0.4853 0.0976 C ... |
CHEMBL2105063::en0_A9:R;A10:S;A27:R;A30:S | CHEMBL2105063 | 0 | 5 | 16,096 | [
"\n RDKit 3D\n\n 63 65 0 0 0 0 0 0 0 0999 V2000\n 8.1382 1.1753 -2.2520 O 0 0 0 0 0 0 0 0 0 0 0 0\n 7.5791 0.6398 -1.1947 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.8259 -0.3035 -0.5623 O 0 0 0 0 0 0 0 0 0 0 0 0\n 6.5825 1.6092 -0.5579 C ... |
CHEMBL2104989::en4_A9:R;A11:S;A12:S;A16:S;A29:R;A31:S;A34:S | CHEMBL2104989 | 4 | 2 | 16,101 | [
"\n RDKit 3D\n\n 84 86 0 0 0 0 0 0 0 0999 V2000\n -8.4270 -1.4572 1.3030 C 0 0 0 0 0 0 0 0 0 0 0 0\n -8.0831 -0.7435 0.4751 C 0 0 0 0 0 0 0 0 0 0 0 0\n -6.7154 0.0579 0.2865 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.5452 -0.7731 0.3113 C ... |
CHEMBL2105118::en0_A3:R | CHEMBL2105118 | 0 | 2 | 16,103 | [
"\n RDKit 3D\n\n 57 61 0 0 0 0 0 0 0 0999 V2000\n 7.0845 -0.3654 -0.3850 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.7656 -0.9853 -0.6717 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.9085 -0.2981 0.3270 O 0 0 0 0 0 0 0 0 0 0 0 0\n 3.6546 -0.7052 0.1411 C ... |
CHEMBL2105063::en3_A9:S;A10:R;A27:R;A30:S | CHEMBL2105063 | 3 | 6 | 16,105 | [
"\n RDKit 3D\n\n 63 65 0 0 0 0 0 0 0 0999 V2000\n -6.5692 -1.5047 2.5739 O 0 0 0 0 0 0 0 0 0 0 0 0\n -6.6889 -1.8208 1.4993 C 0 0 0 0 0 0 0 0 0 0 0 0\n -7.7794 -2.1705 1.0229 O 0 0 0 0 0 0 0 0 0 0 0 0\n -5.6733 -1.1744 0.3809 C ... |
CHEMBL2105116::en2_A10:R;A12:S;A15:R;A17:S | CHEMBL2105116 | 2 | 1 | 16,111 | [
"\n RDKit 3D\n\n 33 35 0 0 0 0 0 0 0 0999 V2000\n -4.2605 1.4611 1.9747 N 0 0 0 0 0 0 0 0 0 0 0 0\n -3.7898 0.4996 1.0279 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.6136 0.1880 0.2563 N 0 0 0 0 0 0 0 0 0 0 0 0\n -4.2157 -0.7139 -0.7803 C ... |
CHEMBL2104975::en2_A2:S;A22:S;A25:R | CHEMBL2104975 | 2 | 11 | 16,112 | [
"\n RDKit 3D\n\n 91 97 0 0 0 0 0 0 0 0999 V2000\n 12.5795 -0.4230 -1.5917 C 0 0 0 0 0 0 0 0 0 0 0 0\n 12.6938 0.8766 -1.7739 C 0 0 0 0 0 0 0 0 0 0 0 0\n 12.0499 1.9607 -0.7004 C 0 0 2 0 0 0 0 0 0 0 0 0\n 12.6250 1.6255 0.7098 C ... |
CHEMBL2105010::en4_A1:R;A12:R;A13:R;A16:R;A18:R;A21:S | CHEMBL2105010 | 4 | 1 | 16,123 | [
"\n RDKit 3D\n\n 54 58 0 0 0 0 0 0 0 0999 V2000\n 2.1917 -0.2564 -2.5324 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.0666 -0.1903 -0.9261 C 0 0 2 0 0 0 0 0 0 0 0 0\n 3.1719 1.1072 -0.5783 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.7646 0.9600 0.8094 C ... |
CHEMBL2105118::en1_A3:S | CHEMBL2105118 | 1 | 2 | 16,124 | [
"\n RDKit 3D\n\n 57 61 0 0 0 0 0 0 0 0999 V2000\n 6.9532 0.4890 -0.3382 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.7184 0.6288 0.4362 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.7055 0.6030 -0.4811 O 0 0 0 0 0 0 0 0 0 0 0 0\n 3.5321 1.0398 -0.0792 C ... |
CHEMBL2104989::en0_A9:R;A11:S;A12:R;A16:S;A29:R;A31:S;A34:S | CHEMBL2104989 | 0 | 4 | 16,126 | [
"\n RDKit 3D\n\n 84 86 0 0 0 0 0 0 0 0999 V2000\n -7.5893 -0.8423 -1.9105 C 0 0 0 0 0 0 0 0 0 0 0 0\n -7.3164 -1.3046 -0.5109 C 0 0 0 0 0 0 0 0 0 0 0 0\n -6.0175 -0.8555 0.1657 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.1468 0.1353 -0.2247 C ... |
CHEMBL2105135::en1_A8:R | CHEMBL2105135 | 1 | 1 | 16,130 | [
"\n RDKit 3D\n\n 32 33 0 0 0 0 0 0 0 0999 V2000\n 5.2560 -0.4448 -0.0696 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.5864 0.4918 -0.3064 O 0 0 0 0 0 0 0 0 0 0 0 0\n 3.2578 0.6306 -0.2189 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.6548 1.7717 -0.5980 C ... |
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