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 |
|---|---|---|---|---|---|
CHEMBL1868702::en4_A2:R;A6:R;A7:R;A20:S | CHEMBL1868702 | 4 | 1 | 10,692 | [
"\n RDKit 3D\n\n 47 50 0 0 0 0 0 0 0 0999 V2000\n -5.1545 -0.2663 1.3334 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.2536 -0.3886 0.5617 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.3134 -0.0274 -0.5717 C 0 0 2 0 0 0 0 0 0 0 0 0\n -3.6842 0.9709 -1.4336 O ... |
CHEMBL1875086::en1_A8:R | CHEMBL1875086 | 1 | 4 | 10,693 | [
"\n RDKit 3D\n\n 56 55 0 0 0 0 0 0 0 0999 V2000\n -5.6037 -2.1998 0.4954 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.8457 -1.5788 -0.4927 O 0 0 0 0 0 0 0 0 0 0 0 0\n -6.0422 0.0260 -0.2485 C 0 0 0 0 0 0 0 0 0 0 0 0\n -7.0636 0.2094 0.7905 C ... |
CHEMBL184999::en3_A13:S;A14:R;A18:R;A21:S | CHEMBL184999 | 3 | 11 | 10,697 | [
"\n RDKit 3D\n\n 67 68 0 0 0 0 0 0 0 0999 V2000\n 4.9597 3.3878 -2.8859 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.9126 2.0181 -2.3436 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.9763 1.1221 -3.3869 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.4630 1.6952 -1.1235 O ... |
CHEMBL1873035::en3_A2:R;A4:R;A6:R;A8:R;A10:S | CHEMBL1873035 | 3 | 1 | 10,708 | [
"\n RDKit 3D\n\n 24 24 0 0 0 0 0 0 0 0999 V2000\n 2.2377 0.2084 -1.3278 O 0 0 0 0 0 0 0 0 0 0 0 0\n 2.3997 0.1191 0.1814 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.0346 0.2082 0.7725 C 0 0 1 0 0 0 0 0 0 0 0 0\n 0.4712 1.4061 0.5431 O ... |
CHEMBL1873035::en4_A2:S;A4:S;A6:S;A8:R;A10:S | CHEMBL1873035 | 4 | 1 | 10,709 | [
"\n RDKit 3D\n\n 24 24 0 0 0 0 0 0 0 0999 V2000\n 3.2005 0.1673 -0.8197 O 0 0 0 0 0 0 0 0 0 0 0 0\n 2.2702 -0.3066 0.2160 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.9541 -0.1136 -0.5288 C 0 0 2 0 0 0 0 0 0 0 0 0\n 0.5178 1.1568 -0.6868 O ... |
CHEMBL1751::en4_A1:S;A3:R;A5:S;A6:S;A9:R;A11:R;A12:R;A15:R;A17:S;A20:R;A22:S;A25:R;A26:S;A28:S;A30:S;A32:S;A41:S;A45:S;A48:S;A51:S;A53:R | CHEMBL1751 | 4 | 8 | 10,710 | [
"\n RDKit 3D\n\n119126 0 0 0 0 0 0 0 0999 V2000\n 9.2849 0.0975 -2.1997 C 0 0 0 0 0 0 0 0 0 0 0 0\n 10.5531 -0.5776 -1.2532 C 0 0 2 0 0 0 0 0 0 0 0 0\n 10.1935 -0.8649 0.0168 O 0 0 0 0 0 0 0 0 0 0 0 0\n 9.9673 0.0275 1.0135 C ... |
CHEMBL1875086::en3_A8:R | CHEMBL1875086 | 3 | 5 | 10,718 | [
"\n RDKit 3D\n\n 56 55 0 0 0 0 0 0 0 0999 V2000\n -7.5473 1.9031 1.3352 C 0 0 0 0 0 0 0 0 0 0 0 0\n -6.3037 1.3954 0.7076 O 0 0 0 0 0 0 0 0 0 0 0 0\n -5.2585 0.8086 1.3253 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.3998 1.6201 2.3385 C ... |
CHEMBL1823241::en1_A20:R;A21:R;A25:R;A27:S;A37:R;A46:S;A47:R;A51:R;A53:S;A63:R | CHEMBL1823241 | 1 | 20 | 10,723 | [
"\n RDKit 3D\n\n132143 0 0 0 0 0 0 0 0999 V2000\n 3.1707 -0.2665 0.5478 O 0 0 0 0 0 0 0 0 0 0 0 0\n 2.7988 -0.8727 -0.3779 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.3868 -0.5486 -0.8123 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.7197 -1.8789 -0.4597 C ... |
CHEMBL1875086::en2_A8:S | CHEMBL1875086 | 2 | 5 | 10,743 | [
"\n RDKit 3D\n\n 56 55 0 0 0 0 0 0 0 0999 V2000\n -7.6162 1.3769 -1.9237 C 0 0 0 0 0 0 0 0 0 0 0 0\n -6.2681 1.2013 -1.2023 O 0 0 0 0 0 0 0 0 0 0 0 0\n -5.7947 0.2422 -0.5186 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.5790 -0.9857 -1.4780 C ... |
CHEMBL186141::en2_A4:S;A5:S;A9:R;A13:R;A15:R;A23:R | CHEMBL186141 | 2 | 2 | 10,748 | [
"\n RDKit 3D\n\n 55 57 0 0 0 0 0 0 0 0999 V2000\n 0.1600 -0.8703 -2.2861 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.0345 -1.3014 -0.8963 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.6574 -2.3078 -0.4174 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.4520 -2.0223 0.7983 C ... |
CHEMBL186141::en3_A4:R;A5:S;A9:R;A13:R;A15:R;A23:R | CHEMBL186141 | 3 | 2 | 10,750 | [
"\n RDKit 3D\n\n 55 57 0 0 0 0 0 0 0 0999 V2000\n 0.4712 -2.6081 1.5673 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.3290 -1.5073 1.5598 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.2847 -0.5023 2.6661 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.1532 0.5194 2.0877 C ... |
CHEMBL186141::en4_A4:S;A5:R;A9:S;A13:R;A15:R;A23:R | CHEMBL186141 | 4 | 2 | 10,752 | [
"\n RDKit 3D\n\n 55 57 0 0 0 0 0 0 0 0999 V2000\n 0.1361 -3.1014 -1.6547 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.0451 -2.5519 -0.4739 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.8764 -2.7221 0.6053 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.9729 -1.8054 0.4806 C ... |
CHEMBL186113::en2_A6:S;A8:R;A18:S;A30:R;A32:S | CHEMBL186113 | 2 | 4 | 10,754 | [
"\n RDKit 3D\n\n 61 65 0 0 0 0 0 0 0 0999 V2000\n 6.7755 3.6358 0.3826 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.3690 2.3707 -0.4781 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.8792 1.3035 -0.1128 N 0 0 0 0 0 0 0 0 0 0 0 0\n 7.4438 0.5539 0.8676 N ... |
CHEMBL1875086::en4_A8:S | CHEMBL1875086 | 4 | 5 | 10,758 | [
"\n RDKit 3D\n\n 56 55 0 0 0 0 0 0 0 0999 V2000\n -6.5226 -1.9252 0.3259 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.6803 -1.7104 -0.6806 O 0 0 0 0 0 0 0 0 0 0 0 0\n -5.2308 -0.1292 -0.7332 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.5447 -0.0116 -2.1365 C ... |
CHEMBL17976::en0_A3:R;A5:S;A7:R;A9:S;A18:R;A19:S;A37:R;A44:R | CHEMBL17976 | 0 | 5 | 10,763 | [
"\n RDKit 3D\n\n 86 92 0 0 0 0 0 0 0 0999 V2000\n -4.3098 -3.7304 -2.3057 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.2964 -3.1535 -2.7423 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.6537 -3.2317 -4.0853 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.7134 -1.7182 -2.0471 C ... |
CHEMBL184999::en0_A13:R;A14:S;A18:R;A21:S | CHEMBL184999 | 0 | 10 | 10,768 | [
"\n RDKit 3D\n\n 67 68 0 0 0 0 0 0 0 0999 V2000\n 8.1288 0.2319 -1.4341 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.5814 -0.1054 0.1446 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.0882 1.4221 0.7446 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.5283 -0.3219 0.8846 O ... |
CHEMBL188462::en0_A2:R | CHEMBL188462 | 0 | 1 | 10,778 | [
"\n RDKit 3D\n\n 39 39 0 0 0 0 0 0 0 0999 V2000\n 5.4093 -1.7125 -1.5491 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.1569 -1.2188 -0.2180 N 0 0 0 0 0 0 0 0 0 0 0 0\n 3.8034 -0.5441 -0.1563 C 0 0 2 0 0 0 0 0 0 0 0 0\n 3.7415 0.6794 -1.0116 C ... |
CHEMBL188462::en1_A2:S | CHEMBL188462 | 1 | 2 | 10,779 | [
"\n RDKit 3D\n\n 39 39 0 0 0 0 0 0 0 0999 V2000\n -6.2529 0.5368 -0.8765 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.0897 1.2981 -0.9364 N 0 0 0 0 0 0 0 0 0 0 0 0\n -3.7746 1.1715 -0.3496 C 0 0 1 0 0 0 0 0 0 0 0 0\n -3.7069 1.0712 1.1833 C ... |
CHEMBL187829::en0_A3:R | CHEMBL187829 | 0 | 5 | 10,781 | [
"\n RDKit 3D\n\n 55 56 0 0 0 0 0 0 0 0999 V2000\n -3.8091 0.1941 3.1985 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.0665 0.3687 1.8613 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.9627 2.0991 1.6763 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.0728 -0.2210 0.8138 C ... |
CHEMBL188361::en0_A21:R | CHEMBL188361 | 0 | 4 | 10,786 | [
"\n RDKit 3D\n\n 63 62 0 0 0 0 0 0 0 0999 V2000\n 9.3804 1.2583 0.1720 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.1682 1.3962 -1.1817 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.6986 1.5405 -1.5157 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.3785 0.2457 -2.2915 C ... |
CHEMBL187829::en1_A3:S | CHEMBL187829 | 1 | 5 | 10,790 | [
"\n RDKit 3D\n\n 55 56 0 0 0 0 0 0 0 0999 V2000\n -3.7265 0.9070 1.7018 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.3322 1.5402 0.5607 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.4919 2.6792 0.2841 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.8584 0.8259 -0.6783 C ... |
CHEMBL188462::en2_A2:R | CHEMBL188462 | 2 | 2 | 10,795 | [
"\n RDKit 3D\n\n 39 39 0 0 0 0 0 0 0 0999 V2000\n -4.2366 2.3612 1.0197 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.1684 1.1019 1.1507 N 0 0 0 0 0 0 0 0 0 0 0 0\n -3.4363 0.1680 0.3072 C 0 0 2 0 0 0 0 0 0 0 0 0\n -4.3705 -0.8317 0.9063 C ... |
CHEMBL188462::en3_A2:S | CHEMBL188462 | 3 | 2 | 10,797 | [
"\n RDKit 3D\n\n 39 39 0 0 0 0 0 0 0 0999 V2000\n 5.4044 -0.7530 0.4928 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.1536 -0.7554 1.1063 N 0 0 0 0 0 0 0 0 0 0 0 0\n 3.1075 -0.7984 0.1607 C 0 0 1 0 0 0 0 0 0 0 0 0\n 3.0544 -2.3073 -0.2320 C ... |
CHEMBL1873035::en2_A2:S;A4:R;A6:R;A8:R;A10:S | CHEMBL1873035 | 2 | 1 | 10,799 | [
"\n RDKit 3D\n\n 24 24 0 0 0 0 0 0 0 0999 V2000\n 2.8306 1.5264 -0.7903 O 0 0 0 0 0 0 0 0 0 0 0 0\n 2.3290 0.3277 0.1107 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.8631 0.5068 -0.1937 C 0 0 2 0 0 0 0 0 0 0 0 0\n 0.2792 1.1591 0.8495 O ... |
CHEMBL187927::en2_A7:R;A13:R | CHEMBL187927 | 2 | 1 | 10,800 | [
"\n RDKit 3D\n\n 32 35 0 0 0 0 0 0 0 0999 V2000\n 4.0504 0.5307 0.1954 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.0442 -0.8887 -0.3476 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.9299 -1.1691 -0.7884 N 0 0 0 0 0 0 0 0 0 0 0 0\n 1.9003 -0.5138 -0.6226 C ... |
CHEMBL187927::en1_A7:S;A13:S | CHEMBL187927 | 1 | 1 | 10,801 | [
"\n RDKit 3D\n\n 32 35 0 0 0 0 0 0 0 0999 V2000\n 4.0932 0.1432 0.0982 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.8933 1.0087 -0.6404 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.7082 1.4732 -1.1012 N 0 0 0 0 0 0 0 0 0 0 0 0\n 1.7964 0.6345 -0.7642 C ... |
CHEMBL1823241::en4_A20:S;A21:R;A25:S;A27:S;A37:R;A46:S;A47:R;A51:R;A53:S;A63:R | CHEMBL1823241 | 4 | 20 | 10,802 | [
"\n RDKit 3D\n\n132143 0 0 0 0 0 0 0 0999 V2000\n 3.7195 -1.9250 -2.7183 O 0 0 0 0 0 0 0 0 0 0 0 0\n 3.5265 -0.9554 -2.6324 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.3454 -0.1472 -3.3258 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.1541 -0.8148 -2.7589 C ... |
CHEMBL188361::en1_A21:S | CHEMBL188361 | 1 | 9 | 10,822 | [
"\n RDKit 3D\n\n 63 62 0 0 0 0 0 0 0 0999 V2000\n 10.6779 -0.8717 0.1196 C 0 0 0 0 0 0 0 0 0 0 0 0\n 10.1645 -1.0327 -1.1768 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.9394 0.0522 -1.2783 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.8433 -0.5331 -0.4831 C ... |
CHEMBL188361::en2_A21:R | CHEMBL188361 | 2 | 6 | 10,831 | [
"\n RDKit 3D\n\n 63 62 0 0 0 0 0 0 0 0999 V2000\n -9.9236 0.0312 2.1429 C 0 0 0 0 0 0 0 0 0 0 0 0\n -8.6331 0.7488 2.4460 C 0 0 0 0 0 0 0 0 0 0 0 0\n -7.7134 1.0749 1.2027 C 0 0 0 0 0 0 0 0 0 0 0 0\n -6.9052 -0.2647 0.8609 C ... |
CHEMBL184999::en4_A13:R;A14:S;A18:S;A21:S | CHEMBL184999 | 4 | 12 | 10,837 | [
"\n RDKit 3D\n\n 67 68 0 0 0 0 0 0 0 0999 V2000\n -8.3914 1.6380 -0.8004 C 0 0 0 0 0 0 0 0 0 0 0 0\n -7.6303 1.1948 0.6454 C 0 0 0 0 0 0 0 0 0 0 0 0\n -8.6115 1.0728 1.7374 C 0 0 0 0 0 0 0 0 0 0 0 0\n -6.6102 0.2786 0.4600 O ... |
CHEMBL188361::en3_A21:S | CHEMBL188361 | 3 | 8 | 10,849 | [
"\n RDKit 3D\n\n 63 62 0 0 0 0 0 0 0 0999 V2000\n -10.7266 0.5948 0.3781 C 0 0 0 0 0 0 0 0 0 0 0 0\n -9.2351 0.9365 0.2369 C 0 0 0 0 0 0 0 0 0 0 0 0\n -8.2331 0.7097 1.3229 C 0 0 0 0 0 0 0 0 0 0 0 0\n -6.7626 1.3044 1.1921 C ... |
CHEMBL187927::en0_A7:R;A13:S | CHEMBL187927 | 0 | 1 | 10,857 | [
"\n RDKit 3D\n\n 32 35 0 0 0 0 0 0 0 0999 V2000\n 4.0932 0.4367 -0.4614 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.9665 -1.1262 -0.4624 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.8530 -1.4948 -0.1461 N 0 0 0 0 0 0 0 0 0 0 0 0\n 1.9423 -0.7729 0.2732 C ... |
CHEMBL1892145::en0_A2:S;A21:S | CHEMBL1892145 | 0 | 1 | 10,858 | [
"\n RDKit 3D\n\n 44 48 0 0 0 0 0 0 0 0999 V2000\n 2.9326 -1.9272 -1.4859 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.1283 -0.8925 -1.2744 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.6157 -0.3855 0.1495 C 0 0 2 0 0 0 0 0 0 0 0 0\n 2.8582 -0.1279 1.1099 C ... |
CHEMBL1892145::en1_A2:R;A21:S | CHEMBL1892145 | 1 | 1 | 10,859 | [
"\n RDKit 3D\n\n 44 48 0 0 0 0 0 0 0 0999 V2000\n -1.3505 0.2415 2.1049 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.3029 0.1010 1.0981 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.8694 0.8847 -0.2681 C 0 0 1 0 0 0 0 0 0 0 0 0\n -2.9925 0.7151 -1.2304 C ... |
CHEMBL190083::en1_A1:R | CHEMBL190083 | 1 | 1 | 10,860 | [
"\n RDKit 3D\n\n 31 32 0 0 0 0 0 0 0 0999 V2000\n 3.6158 -0.9995 -1.4425 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.2428 -0.9137 0.0938 C 0 0 1 0 0 0 0 0 0 0 0 0\n 3.9581 0.5203 0.6745 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.3631 0.5788 1.8380 O ... |
CHEMBL1892145::en2_A2:S;A21:R | CHEMBL1892145 | 2 | 1 | 10,861 | [
"\n RDKit 3D\n\n 44 48 0 0 0 0 0 0 0 0999 V2000\n -0.7767 -1.8391 1.4841 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.9472 -1.5856 0.8559 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.7706 -0.6314 -0.4793 C 0 0 2 0 0 0 0 0 0 0 0 0\n -3.1044 -0.3830 -1.0368 C ... |
CHEMBL186141::en0_A4:S;A5:R;A9:R;A13:R;A15:R;A23:R | CHEMBL186141 | 0 | 2 | 10,862 | [
"\n RDKit 3D\n\n 55 57 0 0 0 0 0 0 0 0999 V2000\n -0.0278 -3.4042 1.8661 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.1187 -2.7371 0.9860 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.9841 -2.7527 -0.1830 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.0673 -1.7988 -0.0901 C ... |
CHEMBL189475::en0_A1:S | CHEMBL189475 | 0 | 2 | 10,864 | [
"\n RDKit 3D\n\n 35 35 0 0 0 0 0 0 0 0999 V2000\n -2.4401 -2.6088 -0.8755 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.7649 -1.8145 0.2357 C 0 0 2 0 0 0 0 0 0 0 0 0\n -2.3756 -0.2445 0.0920 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.2408 -0.0658 -0.6168 O ... |
CHEMBL190083::en0_A1:S | CHEMBL190083 | 0 | 1 | 10,866 | [
"\n RDKit 3D\n\n 31 32 0 0 0 0 0 0 0 0999 V2000\n 3.8336 -0.6764 1.0869 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.2850 -0.6286 -0.1772 C 0 0 2 0 0 0 0 0 0 0 0 0\n 3.8611 0.8435 -0.8417 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.4246 0.8535 -1.9320 O ... |
CHEMBL1892145::en3_A2:R;A21:R | CHEMBL1892145 | 3 | 1 | 10,867 | [
"\n RDKit 3D\n\n 44 48 0 0 0 0 0 0 0 0999 V2000\n -2.9161 -2.6390 -0.9530 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.1514 -1.4880 -1.0718 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.8421 -0.4453 0.1865 C 0 0 1 0 0 0 0 0 0 0 0 0\n -3.0350 0.1914 0.7219 C ... |
CHEMBL189475::en1_A1:R | CHEMBL189475 | 1 | 2 | 10,868 | [
"\n RDKit 3D\n\n 35 35 0 0 0 0 0 0 0 0999 V2000\n -1.9486 -2.7383 0.0490 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.3787 -1.5937 -0.4190 C 0 0 1 0 0 0 0 0 0 0 0 0\n -2.4061 -0.3208 -0.0798 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.4182 0.1829 1.0147 O ... |
CHEMBL1875999::en0_A1:R;A4:S;A11:R;A12:S;A15:S;A21:R | CHEMBL1875999 | 0 | 1 | 10,870 | [
"\n RDKit 3D\n\n 48 51 0 0 0 0 0 0 0 0999 V2000\n -1.8007 0.4330 -1.9424 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.5680 -0.1844 -0.3663 C 0 0 2 0 0 0 0 0 0 0 0 0\n -2.3197 -1.2862 -0.1323 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.7478 -1.1830 -0.2078 C ... |
CHEMBL190461::en1_A3:S;A9:S | CHEMBL190461 | 1 | 1 | 10,871 | [
"\n RDKit 3D\n\n 53 54 0 0 0 0 0 0 0 0999 V2000\n -4.3541 2.0935 1.4524 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.0885 1.3502 1.2998 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.8026 2.3844 1.3838 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.7531 0.0887 0.8923 C ... |
CHEMBL1863513::en1_A7:S;A11:S;A14:R;A19:S;A21:S;A23:S;A24:S;A26:S | CHEMBL1863513 | 1 | 1 | 10,872 | [
"\n RDKit 3D\n\n 65 68 0 0 0 0 0 0 0 0999 V2000\n 7.4611 0.9920 -0.5369 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.2884 0.0279 -0.2647 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.1185 0.6956 0.1131 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.8491 2.0700 0.4617 C ... |
CHEMBL1863513::en4_A7:R;A11:S;A14:S;A19:S;A21:S;A23:S;A24:S;A26:S | CHEMBL1863513 | 4 | 1 | 10,873 | [
"\n RDKit 3D\n\n 65 68 0 0 0 0 0 0 0 0999 V2000\n 4.9583 3.6024 -1.9023 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.2286 2.2530 -1.3353 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.5347 1.6945 -0.2839 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.7967 1.8275 0.6246 C ... |
CHEMBL1863513::en2_A7:R;A11:R;A14:R;A19:S;A21:S;A23:S;A24:S;A26:S | CHEMBL1863513 | 2 | 1 | 10,874 | [
"\n RDKit 3D\n\n 65 68 0 0 0 0 0 0 0 0999 V2000\n 5.7198 2.7177 1.3531 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.0351 1.3008 1.1029 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.8505 1.4466 0.5431 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.0601 2.5610 0.1489 C ... |
CHEMBL1875999::en3_A1:S;A4:R;A11:R;A12:S;A15:S;A21:R | CHEMBL1875999 | 3 | 1 | 10,875 | [
"\n RDKit 3D\n\n 48 51 0 0 0 0 0 0 0 0999 V2000\n -2.1770 -1.8872 0.6965 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.6232 -0.7277 0.2477 C 0 0 1 0 0 0 0 0 0 0 0 0\n -2.3723 -0.1320 -1.0269 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.7701 0.0898 -0.7752 C ... |
CHEMBL1875999::en4_A1:R;A4:S;A11:S;A12:S;A15:S;A21:R | CHEMBL1875999 | 4 | 1 | 10,876 | [
"\n RDKit 3D\n\n 48 51 0 0 0 0 0 0 0 0999 V2000\n 1.9440 -0.2432 1.7123 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.4453 -0.4406 0.3956 C 0 0 2 0 0 0 0 0 0 0 0 0\n 1.9605 -1.5081 -0.3469 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.5459 -1.5807 -0.6150 C ... |
CHEMBL188361::en4_A21:R | CHEMBL188361 | 4 | 13 | 10,877 | [
"\n RDKit 3D\n\n 63 62 0 0 0 0 0 0 0 0999 V2000\n 4.6153 -2.1572 3.3494 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.8321 -1.5295 2.8472 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.9893 -1.4916 1.3287 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.9333 -0.8815 0.5428 C ... |
CHEMBL190461::en0_A3:R;A9:S | CHEMBL190461 | 0 | 2 | 10,890 | [
"\n RDKit 3D\n\n 53 54 0 0 0 0 0 0 0 0999 V2000\n -1.9043 1.4370 0.6705 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.5198 1.0806 -0.3338 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.0373 2.4781 -1.0887 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.7703 -0.0724 -0.9555 C ... |
CHEMBL190461::en2_A3:R;A9:R | CHEMBL190461 | 2 | 2 | 10,892 | [
"\n RDKit 3D\n\n 53 54 0 0 0 0 0 0 0 0999 V2000\n -3.9242 1.8049 1.9482 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.9471 1.8991 1.1171 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.5590 3.5352 0.7827 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.1146 1.0404 0.2804 C ... |
CHEMBL1875999::en2_A1:R;A4:R;A11:R;A12:S;A15:S;A21:R | CHEMBL1875999 | 2 | 1 | 10,894 | [
"\n RDKit 3D\n\n 48 51 0 0 0 0 0 0 0 0999 V2000\n 1.4754 0.1471 1.8604 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.3963 -0.2692 0.4534 C 0 0 2 0 0 0 0 0 0 0 0 0\n 2.2430 -1.2910 0.0105 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.8291 -1.2197 0.2821 C ... |
CHEMBL1875999::en1_A1:S;A4:S;A11:R;A12:S;A15:S;A21:R | CHEMBL1875999 | 1 | 1 | 10,895 | [
"\n RDKit 3D\n\n 48 51 0 0 0 0 0 0 0 0999 V2000\n 1.8539 -0.8220 -1.9206 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.3997 -0.4783 -0.4813 C 0 0 1 0 0 0 0 0 0 0 0 0\n 1.8751 -1.1672 0.6786 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.1173 -0.5897 1.4721 C ... |
CHEMBL1863513::en0_A7:R;A11:S;A14:R;A19:S;A21:S;A23:S;A24:S;A26:S | CHEMBL1863513 | 0 | 1 | 10,896 | [
"\n RDKit 3D\n\n 65 68 0 0 0 0 0 0 0 0999 V2000\n 6.3901 -1.2326 -2.4724 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.1710 -0.7894 -2.0676 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.5846 -0.5089 -0.8819 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.1572 -1.1223 0.4060 C ... |
CHEMBL19019::en0_A4:R;A6:S;A15:R;A23:S | CHEMBL19019 | 0 | 1 | 10,897 | [
"\n RDKit 3D\n\n 48 53 0 0 0 0 0 0 0 0999 V2000\n 1.8765 -0.3163 3.7793 O 0 0 0 0 0 0 0 0 0 0 0 0\n 2.0224 -0.6517 2.6883 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.0130 -1.7581 1.9710 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.7157 -1.9762 1.2950 C ... |
CHEMBL1894187::en4_A21:S;A23:S;A26:R;A28:S | CHEMBL1894187 | 4 | 10 | 10,898 | [
"\n RDKit 3D\n\n 74 74 0 0 0 0 0 0 0 0999 V2000\n 10.1331 3.3508 0.8022 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.2197 2.4167 0.0244 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.8084 2.9697 0.4190 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.8314 2.2774 -0.4696 C ... |
CHEMBL19019::en1_A4:S;A6:S;A15:R;A23:S | CHEMBL19019 | 1 | 1 | 10,908 | [
"\n RDKit 3D\n\n 48 53 0 0 0 0 0 0 0 0999 V2000\n -3.6938 -2.1968 1.6397 O 0 0 0 0 0 0 0 0 0 0 0 0\n -2.6781 -2.4108 0.9846 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.4078 -3.0499 1.2071 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.0022 -2.3589 0.8897 C ... |
CHEMBL190461::en3_A3:S;A9:R | CHEMBL190461 | 3 | 3 | 10,909 | [
"\n RDKit 3D\n\n 53 54 0 0 0 0 0 0 0 0999 V2000\n -2.1972 -2.6435 -1.3206 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.1988 -2.2911 -0.7028 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.3559 -2.9208 -0.3426 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.2966 -0.6262 -0.5420 C ... |
CHEMBL1893554::en3_A1:R;A9:R;A12:R;A13:S;A16:R;A18:R;A21:S | CHEMBL1893554 | 3 | 1 | 10,912 | [
"\n RDKit 3D\n\n 54 58 0 0 0 0 0 0 0 0999 V2000\n 2.5763 -0.7221 -1.5752 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.0399 -0.5419 -0.1202 C 0 0 1 0 0 0 0 0 0 0 0 0\n 2.4932 -1.3998 0.9118 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.0278 -1.3175 1.1656 C ... |
CHEMBL1863513::en3_A7:S;A11:R;A14:R;A19:S;A21:S;A23:S;A24:S;A26:S | CHEMBL1863513 | 3 | 1 | 10,913 | [
"\n RDKit 3D\n\n 65 68 0 0 0 0 0 0 0 0999 V2000\n 6.0563 1.9029 0.7308 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.9237 0.9431 0.4570 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.7559 0.5158 -0.6969 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.8192 0.4389 -1.8404 C ... |
CHEMBL1893554::en0_A1:S;A9:S;A12:R;A13:S;A16:R;A18:R;A21:S | CHEMBL1893554 | 0 | 1 | 10,914 | [
"\n RDKit 3D\n\n 54 58 0 0 0 0 0 0 0 0999 V2000\n 2.3365 0.2447 -1.8182 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.9800 0.2310 -0.2605 C 0 0 2 0 0 0 0 0 0 0 0 0\n 2.7040 1.7330 0.2640 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.2243 1.4597 0.5073 C ... |
CHEMBL1906890::en1_A2:R;A7:R;A9:R;A10:R | CHEMBL1906890 | 1 | 2 | 10,915 | [
"\n RDKit 3D\n\n 50 53 0 0 0 0 0 0 0 0999 V2000\n 4.4484 0.8382 2.0178 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.3608 -0.4065 1.0294 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.9100 -0.5766 0.8423 C 0 0 1 0 0 0 0 0 0 0 0 0\n 2.1423 0.5317 0.2315 C ... |
CHEMBL1893554::en1_A1:R;A9:S;A12:R;A13:S;A16:R;A18:R;A21:S | CHEMBL1893554 | 1 | 1 | 10,917 | [
"\n RDKit 3D\n\n 54 58 0 0 0 0 0 0 0 0999 V2000\n 2.4665 2.1695 -0.3334 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.0569 0.5202 -0.1852 C 0 0 1 0 0 0 0 0 0 0 0 0\n 2.4067 0.0828 -1.5571 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.8660 -0.4779 -1.5878 C ... |
CHEMBL1894187::en1_A21:R;A23:S;A26:S;A28:S | CHEMBL1894187 | 1 | 9 | 10,918 | [
"\n RDKit 3D\n\n 74 74 0 0 0 0 0 0 0 0999 V2000\n -8.5372 0.3266 2.7159 C 0 0 0 0 0 0 0 0 0 0 0 0\n -9.6104 0.0189 1.8370 C 0 0 0 0 0 0 0 0 0 0 0 0\n -9.3346 -0.7404 0.6820 C 0 0 0 0 0 0 0 0 0 0 0 0\n -8.5846 -0.1893 -0.5663 C ... |
CHEMBL1906890::en0_A2:S;A7:R;A9:R;A10:R | CHEMBL1906890 | 0 | 2 | 10,927 | [
"\n RDKit 3D\n\n 50 53 0 0 0 0 0 0 0 0999 V2000\n -4.6447 2.6177 -0.7425 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.9154 1.0746 -0.9560 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.9586 0.8182 0.1502 C 0 0 2 0 0 0 0 0 0 0 0 0\n -1.5325 1.5542 0.1890 C ... |
CHEMBL1906890::en2_A2:S;A7:S;A9:R;A10:R | CHEMBL1906890 | 2 | 2 | 10,929 | [
"\n RDKit 3D\n\n 50 53 0 0 0 0 0 0 0 0999 V2000\n 3.2381 2.2241 1.6439 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.0654 0.5243 1.7549 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.8164 0.3483 1.0045 C 0 0 2 0 0 0 0 0 0 0 0 0\n 1.6365 -1.2135 1.0647 C ... |
CHEMBL1894187::en3_A21:R;A23:R;A26:S;A28:S | CHEMBL1894187 | 3 | 11 | 10,931 | [
"\n RDKit 3D\n\n 74 74 0 0 0 0 0 0 0 0999 V2000\n 10.7779 -1.2583 -1.7545 C 0 0 0 0 0 0 0 0 0 0 0 0\n 10.3217 -0.1621 -1.0551 C 0 0 0 0 0 0 0 0 0 0 0 0\n 10.2027 0.0009 0.4646 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.3857 -1.1485 0.9911 C ... |
CHEMBL1894187::en2_A21:S;A23:R;A26:S;A28:S | CHEMBL1894187 | 2 | 12 | 10,942 | [
"\n RDKit 3D\n\n 74 74 0 0 0 0 0 0 0 0999 V2000\n 7.8910 0.4137 -0.3168 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.1883 -1.2690 0.0593 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.9918 -1.9093 -0.2627 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.8705 -1.6076 0.6138 C ... |
CHEMBL1893554::en2_A1:S;A9:R;A12:R;A13:S;A16:R;A18:R;A21:S | CHEMBL1893554 | 2 | 1 | 10,954 | [
"\n RDKit 3D\n\n 54 58 0 0 0 0 0 0 0 0999 V2000\n -2.6088 -1.9444 0.5976 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.1560 -0.6603 0.5705 C 0 0 2 0 0 0 0 0 0 0 0 0\n -2.7582 0.3472 1.7285 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.1261 0.4811 1.5580 C ... |
CHEMBL190279::en3_A3:S;A6:S;A7:S;A10:R;A12:R;A16:S;A18:R;A22:S | CHEMBL190279 | 3 | 1 | 10,955 | [
"\n RDKit 3D\n\n 56 59 0 0 0 0 0 0 0 0999 V2000\n -5.5391 -1.5416 0.3459 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.0185 -0.3559 0.8679 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.4835 0.4128 1.8231 O 0 0 0 0 0 0 0 0 0 0 0 0\n -3.8404 0.4672 -0.0059 C ... |
CHEMBL1908006::en2_A1:R;A11:S;A12:S;A15:R;A17:R;A20:S | CHEMBL1908006 | 2 | 1 | 10,956 | [
"\n RDKit 3D\n\n 53 56 0 0 0 0 0 0 0 0999 V2000\n 1.3685 -0.6111 1.4642 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.8929 -0.5800 0.1110 C 0 0 2 0 0 0 0 0 0 0 0 0\n 3.0122 -1.3963 -0.2465 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.3944 -1.2068 0.5076 C ... |
CHEMBL1894187::en0_A21:S;A23:S;A26:S;A28:S | CHEMBL1894187 | 0 | 12 | 10,957 | [
"\n RDKit 3D\n\n 74 74 0 0 0 0 0 0 0 0999 V2000\n 10.2428 3.1910 0.8589 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.7714 2.1727 2.1197 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.3019 2.1395 2.0122 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.9936 1.1129 0.9110 C ... |
CHEMBL1908006::en0_A1:R;A11:R;A12:S;A15:R;A17:R;A20:S | CHEMBL1908006 | 0 | 1 | 10,969 | [
"\n RDKit 3D\n\n 53 56 0 0 0 0 0 0 0 0999 V2000\n -2.7347 -1.7068 0.7150 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.2791 -0.4432 0.5147 C 0 0 2 0 0 0 0 0 0 0 0 0\n -2.8729 0.7053 1.5629 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.3065 0.6287 1.5487 C ... |
CHEMBL1908006::en1_A1:S;A11:R;A12:S;A15:R;A17:R;A20:S | CHEMBL1908006 | 1 | 1 | 10,970 | [
"\n RDKit 3D\n\n 53 56 0 0 0 0 0 0 0 0999 V2000\n 2.7608 -0.6629 -1.7327 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.1481 -0.4700 -0.3154 C 0 0 1 0 0 0 0 0 0 0 0 0\n 2.6534 -1.1601 0.8227 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.2121 -0.9901 1.1484 C ... |
CHEMBL1893554::en4_A1:S;A9:S;A12:S;A13:S;A16:R;A18:R;A21:S | CHEMBL1893554 | 4 | 1 | 10,971 | [
"\n RDKit 3D\n\n 54 58 0 0 0 0 0 0 0 0999 V2000\n 2.1004 -1.7990 -0.8706 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.8543 -0.5009 -0.7456 C 0 0 2 0 0 0 0 0 0 0 0 0\n 2.3753 0.3088 -2.0893 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.9324 0.3370 -2.1428 C ... |
CHEMBL1908006::en3_A1:S;A11:S;A12:S;A15:R;A17:R;A20:S | CHEMBL1908006 | 3 | 1 | 10,972 | [
"\n RDKit 3D\n\n 53 56 0 0 0 0 0 0 0 0999 V2000\n -2.5742 1.6294 1.4796 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.2717 0.0922 0.8422 C 0 0 1 0 0 0 0 0 0 0 0 0\n -2.8968 -0.7653 1.7323 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.3626 -2.0238 1.0006 C ... |
CHEMBL1908006::en4_A1:R;A11:R;A12:R;A15:R;A17:R;A20:S | CHEMBL1908006 | 4 | 1 | 10,973 | [
"\n RDKit 3D\n\n 53 56 0 0 0 0 0 0 0 0999 V2000\n 2.5537 0.0708 1.9403 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.1579 -0.5243 0.6334 C 0 0 2 0 0 0 0 0 0 0 0 0\n 2.8434 -1.6391 0.2314 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.4386 -1.5642 0.1097 C ... |
CHEMBL1908305::en3_A1:R;A3:S;A13:R;A16:S;A20:R | CHEMBL1908305 | 3 | 1 | 10,974 | [
"\n RDKit 3D\n\n 36 38 0 0 0 0 0 0 0 0999 V2000\n -5.4041 -0.7109 1.2174 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.2434 0.1652 1.1916 C 0 0 1 0 0 0 0 0 0 0 0 0\n -4.0632 0.9962 2.4468 O 0 0 0 0 0 0 0 0 0 0 0 0\n -2.8112 -0.2876 0.7158 C ... |
CHEMBL1908305::en0_A1:S;A3:R;A13:R;A16:S;A20:R | CHEMBL1908305 | 0 | 2 | 10,975 | [
"\n RDKit 3D\n\n 36 38 0 0 0 0 0 0 0 0999 V2000\n -5.1024 0.2222 -0.9176 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.6132 -0.5678 -0.7195 C 0 0 2 0 0 0 0 0 0 0 0 0\n -3.4737 -1.5975 -1.3650 O 0 0 0 0 0 0 0 0 0 0 0 0\n -3.0839 -0.4951 0.7480 C ... |
CHEMBL190279::en0_A3:R;A6:R;A7:S;A10:R;A12:R;A16:S;A18:R;A22:S | CHEMBL190279 | 0 | 1 | 10,977 | [
"\n RDKit 3D\n\n 56 59 0 0 0 0 0 0 0 0999 V2000\n -5.4911 -0.3463 1.2661 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.0810 -1.2537 1.5485 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.6850 -1.4209 2.6384 O 0 0 0 0 0 0 0 0 0 0 0 0\n -3.1864 -1.3213 0.2742 C ... |
CHEMBL190279::en4_A3:R;A6:R;A7:R;A10:R;A12:R;A16:S;A18:R;A22:S | CHEMBL190279 | 4 | 1 | 10,978 | [
"\n RDKit 3D\n\n 56 59 0 0 0 0 0 0 0 0999 V2000\n 4.6209 0.8293 -2.0029 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.5422 0.5229 -0.4055 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.0197 1.5534 0.3506 O 0 0 0 0 0 0 0 0 0 0 0 0\n 3.8684 -0.4858 0.1021 C ... |
CHEMBL190279::en2_A3:R;A6:S;A7:S;A10:R;A12:R;A16:S;A18:R;A22:S | CHEMBL190279 | 2 | 1 | 10,979 | [
"\n RDKit 3D\n\n 56 59 0 0 0 0 0 0 0 0999 V2000\n -4.6149 1.9217 -1.7413 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.7756 1.2649 -0.4120 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.3503 2.2521 0.4244 O 0 0 0 0 0 0 0 0 0 0 0 0\n -3.5241 -0.0566 -0.2849 C ... |
CHEMBL190279::en1_A3:S;A6:R;A7:S;A10:R;A12:R;A16:S;A18:R;A22:S | CHEMBL190279 | 1 | 1 | 10,980 | [
"\n RDKit 3D\n\n 56 59 0 0 0 0 0 0 0 0999 V2000\n -5.5491 0.1063 -1.3605 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.6938 0.7811 -0.2962 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.2361 1.6712 0.5387 O 0 0 0 0 0 0 0 0 0 0 0 0\n -3.0838 0.9564 -0.4645 C ... |
CHEMBL1908305::en1_A1:R;A3:R;A13:R;A16:S;A20:R | CHEMBL1908305 | 1 | 1 | 10,981 | [
"\n RDKit 3D\n\n 36 38 0 0 0 0 0 0 0 0999 V2000\n 3.1698 2.2818 0.5423 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.3182 0.7407 -0.0819 C 0 0 1 0 0 0 0 0 0 0 0 0\n 4.5506 0.7809 -0.7773 O 0 0 0 0 0 0 0 0 0 0 0 0\n 3.1831 -0.2244 0.9089 C ... |
CHEMBL1908074::en0_A1:S;A4:S;A14:S;A15:S;A17:S;A19:R | CHEMBL1908074 | 0 | 1 | 10,982 | [
"\n RDKit 3D\n\n 45 48 0 0 0 0 0 0 0 0999 V2000\n -2.3805 -1.1144 1.0673 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.1314 -0.7405 -0.2367 C 0 0 2 0 0 0 0 0 0 0 0 0\n -1.3004 -1.4842 -1.1132 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.2708 -1.4617 -0.7479 C ... |
CHEMBL1908074::en1_A1:R;A4:S;A14:S;A15:S;A17:S;A19:R | CHEMBL1908074 | 1 | 1 | 10,983 | [
"\n RDKit 3D\n\n 45 48 0 0 0 0 0 0 0 0999 V2000\n -3.5480 -1.0635 1.4359 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.4353 -0.3301 0.8910 C 0 0 1 0 0 0 0 0 0 0 0 0\n -1.6487 0.6329 1.9866 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.1786 1.0420 1.5359 C ... |
CHEMBL1908048::en4_A3:R;A6:R;A7:R;A10:R;A12:R;A16:S;A18:R;A22:S | CHEMBL1908048 | 4 | 1 | 10,984 | [
"\n RDKit 3D\n\n 56 59 0 0 0 0 0 0 0 0999 V2000\n 4.5259 1.2533 1.5405 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.4229 -0.1732 0.7953 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.9728 -1.0126 1.0804 O 0 0 0 0 0 0 0 0 0 0 0 0\n 3.7139 0.1426 -0.4652 C ... |
CHEMBL1908074::en4_A1:S;A4:S;A14:R;A15:S;A17:S;A19:R | CHEMBL1908074 | 4 | 1 | 10,985 | [
"\n RDKit 3D\n\n 45 48 0 0 0 0 0 0 0 0999 V2000\n -2.2523 -1.5154 0.7889 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.2502 -0.4904 -0.0241 C 0 0 2 0 0 0 0 0 0 0 0 0\n -1.8913 -0.6581 -1.4664 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.3300 -1.0804 -1.5765 C ... |
CHEMBL1908074::en3_A1:R;A4:R;A14:S;A15:S;A17:S;A19:R | CHEMBL1908074 | 3 | 1 | 10,986 | [
"\n RDKit 3D\n\n 45 48 0 0 0 0 0 0 0 0999 V2000\n -2.5988 -1.6440 -1.2351 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.3262 -0.7131 -0.1195 C 0 0 1 0 0 0 0 0 0 0 0 0\n -1.6715 -1.0276 1.1748 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.1039 -1.3967 1.0401 C ... |
CHEMBL1908074::en2_A1:S;A4:R;A14:S;A15:S;A17:S;A19:R | CHEMBL1908074 | 2 | 1 | 10,987 | [
"\n RDKit 3D\n\n 45 48 0 0 0 0 0 0 0 0999 V2000\n -2.3431 1.3272 0.7329 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.2313 -0.3202 0.3385 C 0 0 2 0 0 0 0 0 0 0 0 0\n -1.7517 -1.0546 1.4512 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.1743 -1.4616 1.3444 C ... |
CHEMBL1908306::en1_A13:R | CHEMBL1908306 | 1 | 10 | 10,988 | [
"\n RDKit 3D\n\n 76 77 0 0 0 0 0 0 0 0999 V2000\n 10.1079 1.5876 0.5911 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.3989 0.2803 1.3705 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.2727 -0.7455 0.4821 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.6388 -0.5497 -0.8488 C ... |
CHEMBL1908048::en2_A3:R;A6:S;A7:S;A10:R;A12:R;A16:S;A18:R;A22:S | CHEMBL1908048 | 2 | 1 | 10,998 | [
"\n RDKit 3D\n\n 56 59 0 0 0 0 0 0 0 0999 V2000\n -3.9470 -1.8524 0.5360 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.3201 -0.6468 0.9381 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.9652 -0.1959 1.9047 O 0 0 0 0 0 0 0 0 0 0 0 0\n -3.8359 0.6763 -0.0199 C ... |
CHEMBL1908048::en3_A3:S;A6:S;A7:S;A10:R;A12:R;A16:S;A18:R;A22:S | CHEMBL1908048 | 3 | 1 | 10,999 | [
"\n RDKit 3D\n\n 56 59 0 0 0 0 0 0 0 0999 V2000\n 5.7548 -1.5038 0.6478 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.4741 -1.7332 0.1161 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.3013 -2.1459 -0.9124 O 0 0 0 0 0 0 0 0 0 0 0 0\n 3.5058 -0.8066 0.8345 C ... |
CHEMBL1908048::en0_A3:R;A6:R;A7:S;A10:R;A12:R;A16:S;A18:R;A22:S | CHEMBL1908048 | 0 | 1 | 11,000 | [
"\n RDKit 3D\n\n 56 59 0 0 0 0 0 0 0 0999 V2000\n 4.9948 1.0276 1.8933 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.0898 -0.2304 1.5877 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.8018 -0.9111 2.3134 O 0 0 0 0 0 0 0 0 0 0 0 0\n 3.7262 0.0472 0.1443 C ... |
CHEMBL1908305::en2_A1:S;A3:S;A13:R;A16:S;A20:R | CHEMBL1908305 | 2 | 1 | 11,001 | [
"\n RDKit 3D\n\n 36 38 0 0 0 0 0 0 0 0999 V2000\n -4.2513 2.6340 0.0792 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.2947 0.9518 -0.1366 C 0 0 2 0 0 0 0 0 0 0 0 0\n -5.4425 0.6961 0.4582 O 0 0 0 0 0 0 0 0 0 0 0 0\n -2.9779 0.3365 0.3867 C ... |
CHEMBL1908048::en1_A3:S;A6:R;A7:S;A10:R;A12:R;A16:S;A18:R;A22:S | CHEMBL1908048 | 1 | 1 | 11,002 | [
"\n RDKit 3D\n\n 56 59 0 0 0 0 0 0 0 0999 V2000\n -6.0108 0.2659 0.8700 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.5457 -0.3047 1.4530 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.2634 -0.1606 2.6406 O 0 0 0 0 0 0 0 0 0 0 0 0\n -3.3818 -0.4224 0.4153 C ... |
CHEMBL1823241::en3_A20:R;A21:S;A25:R;A27:S;A37:R;A46:S;A47:R;A51:R;A53:S;A63:R | CHEMBL1823241 | 3 | 20 | 11,003 | [
"\n RDKit 3D\n\n132143 0 0 0 0 0 0 0 0999 V2000\n -5.1013 -1.5474 1.2478 O 0 0 0 0 0 0 0 0 0 0 0 0\n -4.2678 -1.2464 0.5564 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.8056 -1.4413 0.3168 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.4445 -1.7847 -1.1610 C ... |
CHEMBL1800807::en1_A27:S;A42:S | CHEMBL1800807 | 1 | 6 | 11,023 | [
"\n RDKit 3D\n\n 69 72 0 0 0 0 0 0 0 0999 V2000\n -0.0436 -0.8603 3.0317 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.5280 -1.1618 1.8492 O 0 0 0 0 0 0 0 0 0 0 0 0\n -1.7641 -0.4707 1.6796 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.5503 -0.1454 2.6944 C ... |
CHEMBL1908305::en4_A1:S;A3:R;A13:S;A16:S;A20:R | CHEMBL1908305 | 4 | 2 | 11,029 | [
"\n RDKit 3D\n\n 36 38 0 0 0 0 0 0 0 0999 V2000\n 4.3574 -0.7670 0.0844 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.9471 -1.2456 0.1243 C 0 0 2 0 0 0 0 0 0 0 0 0\n 2.6557 -2.3548 0.4825 O 0 0 0 0 0 0 0 0 0 0 0 0\n 2.5516 -0.8789 -1.3120 C ... |
CHEMBL1908319::en0_A2:R;A6:R;A7:S;A20:S | CHEMBL1908319 | 0 | 1 | 11,031 | [
"\n RDKit 3D\n\n 44 47 0 0 0 0 0 0 0 0999 V2000\n -5.2655 1.0964 1.4207 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.3809 0.3490 0.8199 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.4758 -0.1411 -0.1078 C 0 0 2 0 0 0 0 0 0 0 0 0\n -4.0454 -0.3545 -1.3592 O ... |
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