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 |
|---|---|---|---|---|---|
CHEMBL1951050::en1_A1:S | CHEMBL1951050 | 1 | 3 | 11,818 | [
"\n RDKit 3D\n\n 38 39 0 0 0 0 0 0 0 0999 V2000\n -1.4687 -2.8683 0.1024 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.5585 -1.8006 -0.0107 C 0 0 1 0 0 0 0 0 0 0 0 0\n -1.3198 -0.3152 0.4002 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.3847 -0.1812 -0.4716 N ... |
CHEMBL1950554::en1_A19:S;A21:R;A24:R;A26:S | CHEMBL1950554 | 1 | 2 | 11,821 | [
"\n RDKit 3D\n\n 53 56 0 0 0 0 0 0 0 0999 V2000\n -0.8679 3.8430 -0.0951 N 0 0 0 0 0 0 0 0 0 0 0 0\n -0.2012 2.4348 0.0679 C 0 0 0 0 0 3 0 0 0 0 0 0\n -0.9409 1.5852 0.2752 N 0 0 0 0 0 0 0 0 0 0 0 0\n -0.3026 0.3364 0.3379 C ... |
CHEMBL1950554::en2_A19:R;A21:S;A24:R;A26:S | CHEMBL1950554 | 2 | 2 | 11,823 | [
"\n RDKit 3D\n\n 53 56 0 0 0 0 0 0 0 0999 V2000\n -0.0246 3.5920 0.4987 N 0 0 0 0 0 0 0 0 0 0 0 0\n -0.3038 2.1273 0.3390 C 0 0 0 0 0 3 0 0 0 0 0 0\n 0.6764 1.4309 0.1492 N 0 0 0 0 0 0 0 0 0 0 0 0\n 0.4178 0.1267 -0.0980 C ... |
CHEMBL1908360::en3_A2:S;A4:S;A7:S;A9:S;A21:S;A25:S;A26:R;A29:S;A32:S;A37:S;A44:R;A49:S;A51:S;A56:S;A59:R | CHEMBL1908360 | 3 | 3 | 11,825 | [
"\n RDKit 3D\n\n151154 0 0 0 0 0 0 0 0999 V2000\n -7.8365 -3.7100 -3.3029 C 0 0 0 0 0 0 0 0 0 0 0 0\n -6.6392 -4.0291 -2.3511 O 0 0 0 0 0 0 0 0 0 0 0 0\n -6.9564 -3.9245 -0.9847 C 0 0 1 0 0 0 0 0 0 0 0 0\n -5.5990 -4.2126 -0.1617 C ... |
CHEMBL1950554::en3_A19:S;A21:S;A24:R;A26:S | CHEMBL1950554 | 3 | 2 | 11,828 | [
"\n RDKit 3D\n\n 53 56 0 0 0 0 0 0 0 0999 V2000\n -0.1433 -2.4222 -2.8577 N 0 0 0 0 0 0 0 0 0 0 0 0\n 0.2147 -1.7793 -1.7374 C 0 0 0 0 0 3 0 0 0 0 0 0\n -0.7401 -1.2278 -0.9129 N 0 0 0 0 0 0 0 0 0 0 0 0\n -0.4172 -0.4031 0.0754 C ... |
CHEMBL1950554::en4_A19:R;A21:R;A24:S;A26:S | CHEMBL1950554 | 4 | 1 | 11,830 | [
"\n RDKit 3D\n\n 53 56 0 0 0 0 0 0 0 0999 V2000\n -0.3371 -2.9582 1.9039 N 0 0 0 0 0 0 0 0 0 0 0 0\n 0.3531 -2.3561 1.1102 C 0 0 0 0 0 3 0 0 0 0 0 0\n -0.3524 -1.2286 0.4685 N 0 0 0 0 0 0 0 0 0 0 0 0\n 0.3177 -0.4639 -0.4214 C ... |
CHEMBL1908360::en2_A2:R;A4:S;A7:R;A9:S;A21:R;A25:R;A26:S;A29:R;A32:S;A37:S;A44:S;A49:R;A51:R;A56:R;A59:R | CHEMBL1908360 | 2 | 1 | 11,831 | [
"\n RDKit 3D\n\n151154 0 0 0 0 0 0 0 0999 V2000\n -4.3920 -0.3873 -2.5322 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.5430 -0.1759 -1.9064 O 0 0 0 0 0 0 0 0 0 0 0 0\n -5.5753 1.4168 -1.5362 C 0 0 2 0 0 0 0 0 0 0 0 0\n -5.1423 1.5569 -0.0490 C ... |
CHEMBL1950651::en2_A19:R;A21:R;A28:R;A30:S | CHEMBL1950651 | 2 | 3 | 11,832 | [
"\n RDKit 3D\n\n 65 69 0 0 0 0 0 0 0 0999 V2000\n -10.7356 -0.4943 -1.2646 C 0 0 0 0 0 0 0 0 0 0 0 0\n -9.2866 -0.4126 -1.4451 O 0 0 0 0 0 0 0 0 0 0 0 0\n -8.3489 -0.6119 -0.5348 C 0 0 0 0 0 0 0 0 0 0 0 0\n -8.5793 -1.1260 0.5329 O ... |
CHEMBL1946186::en1_A2:R;A5:S;A7:S | CHEMBL1946186 | 1 | 2 | 11,835 | [
"\n RDKit 3D\n\n 52 56 0 0 0 0 0 0 0 0999 V2000\n 4.4448 0.4874 2.4920 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.3040 0.3415 1.8346 N 0 0 0 0 0 0 0 0 0 0 0 0\n 2.8172 -0.7479 1.4377 C 0 0 2 0 0 0 0 0 0 0 0 0\n 3.7244 -1.2249 0.2020 C ... |
CHEMBL1951095::en0_A3:S;A12:R;A37:S;A39:R | CHEMBL1951095 | 0 | 1 | 11,837 | [
"\n RDKit 3D\n\n 71 75 0 0 0 0 0 0 0 0999 V2000\n -5.5308 -2.8484 1.2233 C 0 0 0 0 0 0 0 0 0 0 0 0\n -6.0648 -2.1364 0.3853 N 0 0 0 0 0 0 0 0 0 0 0 0\n -7.4784 -1.9754 0.5364 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.4811 -0.5802 0.4592 C ... |
CHEMBL1908360::en0_A2:R;A4:S;A7:S;A9:R;A21:S;A25:S;A26:R;A29:S;A32:R;A37:S;A44:R;A49:S;A51:S;A56:R;A59:S | CHEMBL1908360 | 0 | 3 | 11,838 | [
"\n RDKit 3D\n\n151154 0 0 0 0 0 0 0 0999 V2000\n -8.1509 -0.9132 0.6341 C 0 0 0 0 0 0 0 0 0 0 0 0\n -7.0785 -2.0412 1.1004 O 0 0 0 0 0 0 0 0 0 0 0 0\n -6.1358 -2.1284 0.0500 C 0 0 2 0 0 0 0 0 0 0 0 0\n -5.1668 -3.3094 0.5711 C ... |
CHEMBL195923::en2_A2:S;A4:R;A6:R;A8:R;A10:S | CHEMBL195923 | 2 | 1 | 11,841 | [
"\n RDKit 3D\n\n 24 24 0 0 0 0 0 0 0 0999 V2000\n 2.5706 0.2333 0.6859 O 0 0 0 0 0 0 0 0 0 0 0 0\n 2.2782 0.2392 -0.5457 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.7757 0.3399 -0.6657 C 0 0 2 0 0 0 0 0 0 0 0 0\n 0.3123 1.2205 0.2681 O ... |
CHEMBL1908360::en1_A2:S;A4:S;A7:S;A9:R;A21:R;A25:S;A26:S;A29:R;A32:R;A37:S;A44:S;A49:R;A51:R;A56:S;A59:S | CHEMBL1908360 | 1 | 3 | 11,842 | [
"\n RDKit 3D\n\n151154 0 0 0 0 0 0 0 0999 V2000\n 7.7327 -3.3144 -1.1680 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.4607 -3.7396 -1.3248 O 0 0 0 0 0 0 0 0 0 0 0 0\n 5.7393 -2.3277 -1.5087 C 0 0 1 0 0 0 0 0 0 0 0 0\n 4.4817 -2.7536 -2.1603 C ... |
CHEMBL1908333::en2_A2:R;A7:R;A9:R;A11:S;A13:S;A15:R;A17:R;A19:S;A23:R;A25:S;A30:S;A33:R;A37:R;A46:S;A49:R;A51:S;A53:R;A55:R;A58:R | CHEMBL1908333 | 2 | 3 | 11,845 | [
"\n RDKit 3D\n\n141144 0 0 0 0 0 0 0 0999 V2000\n 3.4615 -1.6847 2.0050 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.9921 -0.5710 1.4670 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.7683 -0.3492 -0.0468 C 0 0 1 0 0 0 0 0 0 0 0 0\n 2.4571 -0.6126 -0.2987 O ... |
CHEMBL1908360::en4_A2:S;A4:R;A7:R;A9:R;A21:R;A25:R;A26:S;A29:S;A32:S;A37:S;A44:S;A49:S;A51:S;A56:R;A59:S | CHEMBL1908360 | 4 | 3 | 11,848 | [
"\n RDKit 3D\n\n151154 0 0 0 0 0 0 0 0999 V2000\n -7.8383 -2.0086 2.4637 C 0 0 0 0 0 0 0 0 0 0 0 0\n -7.0182 -2.6599 1.4612 O 0 0 0 0 0 0 0 0 0 0 0 0\n -6.6534 -1.4153 0.5354 C 0 0 1 0 0 0 0 0 0 0 0 0\n -5.5240 -2.0091 -0.4434 C ... |
CHEMBL1950651::en4_A19:R;A21:S;A28:S;A30:S | CHEMBL1950651 | 4 | 3 | 11,851 | [
"\n RDKit 3D\n\n 65 69 0 0 0 0 0 0 0 0999 V2000\n 8.6271 2.2327 -0.6840 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.6538 1.1053 -0.4362 O 0 0 0 0 0 0 0 0 0 0 0 0\n 7.6707 0.6633 0.7508 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.6107 0.7298 1.5862 O ... |
CHEMBL1951095::en2_A3:S;A12:S;A37:S;A39:R | CHEMBL1951095 | 2 | 1 | 11,854 | [
"\n RDKit 3D\n\n 71 75 0 0 0 0 0 0 0 0999 V2000\n 6.2882 -1.0796 1.1827 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.7182 -1.6148 0.0408 N 0 0 0 0 0 0 0 0 0 0 0 0\n 6.5966 -2.2256 -0.7936 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.2025 -0.3347 -0.6849 C ... |
CHEMBL1951095::en1_A3:R;A12:R;A37:S;A39:R | CHEMBL1951095 | 1 | 2 | 11,855 | [
"\n RDKit 3D\n\n 71 75 0 0 0 0 0 0 0 0999 V2000\n -6.2702 0.0402 -2.6108 C 0 0 0 0 0 0 0 0 0 0 0 0\n -6.1584 0.9670 -1.5820 N 0 0 0 0 0 0 0 0 0 0 0 0\n -5.6890 2.4021 -2.2348 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.3719 0.8703 -0.3245 C ... |
CHEMBL195923::en4_A2:S;A4:S;A6:S;A8:R;A10:S | CHEMBL195923 | 4 | 1 | 11,857 | [
"\n RDKit 3D\n\n 24 24 0 0 0 0 0 0 0 0999 V2000\n 2.9905 0.6865 0.2031 O 0 0 0 0 0 0 0 0 0 0 0 0\n 2.2490 0.9026 -0.7387 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.8409 0.5706 -0.6956 C 0 0 2 0 0 0 0 0 0 0 0 0\n 0.1959 1.2855 0.2530 O ... |
CHEMBL195923::en0_A2:S;A4:S;A6:R;A8:R;A10:S | CHEMBL195923 | 0 | 1 | 11,858 | [
"\n RDKit 3D\n\n 24 24 0 0 0 0 0 0 0 0999 V2000\n 1.6180 -1.0619 -0.6413 O 0 0 0 0 0 0 0 0 0 0 0 0\n 1.9644 -0.5365 0.6415 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.8024 0.4340 1.2449 C 0 0 2 0 0 0 0 0 0 0 0 0\n -0.1363 -0.4364 1.7739 O ... |
CHEMBL195923::en1_A2:R;A4:S;A6:R;A8:R;A10:S | CHEMBL195923 | 1 | 1 | 11,859 | [
"\n RDKit 3D\n\n 24 24 0 0 0 0 0 0 0 0999 V2000\n -3.1704 -0.5807 0.7282 O 0 0 0 0 0 0 0 0 0 0 0 0\n -2.4900 0.3364 0.1921 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.9361 0.3882 0.0744 C 0 0 1 0 0 0 0 0 0 0 0 0\n -0.2661 1.3864 0.8574 O ... |
CHEMBL1950651::en3_A19:S;A21:R;A28:R;A30:S | CHEMBL1950651 | 3 | 3 | 11,860 | [
"\n RDKit 3D\n\n 65 69 0 0 0 0 0 0 0 0999 V2000\n 10.3296 -1.1975 0.8135 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.1606 -0.7377 0.9683 O 0 0 0 0 0 0 0 0 0 0 0 0\n 8.4809 -0.4761 -0.1889 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.9793 -0.9408 -1.2444 O ... |
CHEMBL1951706::en1_A4:R;A13:R;A14:R;A18:R;A20:S | CHEMBL1951706 | 1 | 1 | 11,863 | [
"\n RDKit 3D\n\n 43 47 0 0 0 0 0 0 0 0999 V2000\n -3.3136 -1.5309 -1.3594 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.8991 -1.8140 -0.6797 N 0 0 0 0 0 0 0 0 0 0 0 0\n -0.8064 -1.6550 -1.7283 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.0367 -0.3585 -2.0647 C ... |
CHEMBL1951706::en0_A4:R;A13:S;A14:R;A18:R;A20:S | CHEMBL1951706 | 0 | 1 | 11,864 | [
"\n RDKit 3D\n\n 43 47 0 0 0 0 0 0 0 0999 V2000\n -3.9275 -0.8969 0.6779 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.4552 -0.6846 0.8196 N 0 0 0 0 0 0 0 0 0 0 0 0\n -1.7987 -0.7612 2.0541 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.2720 -0.2961 2.1067 C ... |
CHEMBL1950651::en1_A19:S;A21:S;A28:R;A30:S | CHEMBL1950651 | 1 | 2 | 11,865 | [
"\n RDKit 3D\n\n 65 69 0 0 0 0 0 0 0 0999 V2000\n -9.8412 0.4905 -1.6516 C 0 0 0 0 0 0 0 0 0 0 0 0\n -8.5977 -0.2067 -0.8940 O 0 0 0 0 0 0 0 0 0 0 0 0\n -8.4584 0.2809 0.4225 C 0 0 0 0 0 0 0 0 0 0 0 0\n -9.1791 0.9065 1.0313 O ... |
CHEMBL1951095::en4_A3:S;A12:R;A37:R;A39:R | CHEMBL1951095 | 4 | 1 | 11,867 | [
"\n RDKit 3D\n\n 71 75 0 0 0 0 0 0 0 0999 V2000\n -6.3598 1.4732 -1.0808 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.7353 -0.0435 -1.2326 N 0 0 0 0 0 0 0 0 0 0 0 0\n -6.4330 -0.5287 -2.2674 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.2038 -0.6519 -0.0851 C ... |
CHEMBL195923::en3_A2:R;A4:R;A6:R;A8:R;A10:S | CHEMBL195923 | 3 | 1 | 11,868 | [
"\n RDKit 3D\n\n 24 24 0 0 0 0 0 0 0 0999 V2000\n -3.5864 0.0248 0.0227 O 0 0 0 0 0 0 0 0 0 0 0 0\n -2.5188 -1.0726 -0.3098 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.0913 -0.5140 0.2100 C 0 0 1 0 0 0 0 0 0 0 0 0\n -0.1312 -1.5221 -0.3198 O ... |
CHEMBL196003::en1_A4:S;A8:R;A9:S;A22:S | CHEMBL196003 | 1 | 1 | 11,869 | [
"\n RDKit 3D\n\n 54 57 0 0 0 0 0 0 0 0999 V2000\n -5.4943 -1.1503 1.9563 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.7949 -0.5028 0.9487 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.3461 -0.6934 0.6466 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.8814 -1.8479 0.8794 O ... |
CHEMBL1908333::en1_A2:S;A7:S;A9:R;A11:R;A13:R;A15:R;A17:R;A19:S;A23:S;A25:S;A30:S;A33:S;A37:S;A46:R;A49:R;A51:S;A53:R;A55:R;A58:R | CHEMBL1908333 | 1 | 3 | 11,870 | [
"\n RDKit 3D\n\n141144 0 0 0 0 0 0 0 0999 V2000\n 2.0093 2.5164 -1.2703 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.5453 0.8954 -0.8483 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.6681 0.2585 -2.1151 C 0 0 2 0 0 0 0 0 0 0 0 0\n 1.4239 -0.1818 -2.4958 O ... |
CHEMBL196::en0_A3:R;A4:R | CHEMBL196 | 0 | 1 | 11,873 | [
"\n RDKit 3D\n\n 20 20 0 0 0 0 0 0 0 0999 V2000\n -3.2198 -0.4270 -2.0496 O 0 0 0 0 0 0 0 0 0 0 0 0\n -2.1850 -0.3184 -1.2700 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.8727 -0.0983 -1.6896 O 0 0 0 0 0 0 0 0 0 0 0 0\n 0.0762 0.2707 -0.6452 C ... |
CHEMBL1909452::en3_A2:R;A3:S;A5:R;A7:S;A10:R;A12:S;A14:R;A17:S;A19:S;A21:S;A23:S;A24:S;A26:S;A28:S;A31:S;A34:R;A35:S | CHEMBL1909452 | 3 | 2 | 11,874 | [
"\n RDKit 3D\n\n 78 81 0 0 0 0 0 0 0 0999 V2000\n -0.6748 4.8076 0.5780 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.1023 3.5085 -0.1044 N 0 0 0 0 0 0 0 0 0 0 0 0\n -0.8029 2.4231 0.4616 C 0 0 1 0 0 0 0 0 0 0 0 0\n -1.6364 1.3656 -0.2276 C ... |
CHEMBL196::en1_A3:S;A4:R | CHEMBL196 | 1 | 1 | 11,876 | [
"\n RDKit 3D\n\n 20 20 0 0 0 0 0 0 0 0999 V2000\n 2.1238 -1.6113 -1.8599 O 0 0 0 0 0 0 0 0 0 0 0 0\n 1.5976 -0.9845 -1.1300 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.3208 -0.4731 -1.3193 O 0 0 0 0 0 0 0 0 0 0 0 0\n -0.0115 0.4676 -0.3907 C ... |
CHEMBL196::en2_A3:R;A4:S | CHEMBL196 | 2 | 1 | 11,877 | [
"\n RDKit 3D\n\n 20 20 0 0 0 0 0 0 0 0999 V2000\n -2.3678 1.3233 -2.0631 O 0 0 0 0 0 0 0 0 0 0 0 0\n -1.7192 0.7809 -0.9535 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.6488 1.6551 -0.3902 O 0 0 0 0 0 0 0 0 0 0 0 0\n -0.1233 0.9391 0.7656 C ... |
CHEMBL1909452::en0_A2:R;A3:S;A5:S;A7:S;A10:R;A12:R;A14:S;A17:R;A19:R;A21:S;A23:S;A24:S;A26:R;A28:R;A31:S;A34:R;A35:S | CHEMBL1909452 | 0 | 2 | 11,878 | [
"\n RDKit 3D\n\n 78 81 0 0 0 0 0 0 0 0999 V2000\n 2.4334 -2.1590 2.3981 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.3919 -1.8676 1.7332 N 0 0 0 0 0 0 0 0 0 0 0 0\n 1.7374 -0.4940 0.9087 C 0 0 1 0 0 0 0 0 0 0 0 0\n 2.3684 -0.9656 -0.4717 C ... |
CHEMBL196::en3_A3:S;A4:S | CHEMBL196 | 3 | 1 | 11,880 | [
"\n RDKit 3D\n\n 20 20 0 0 0 0 0 0 0 0999 V2000\n 1.0783 2.4147 -2.1550 O 0 0 0 0 0 0 0 0 0 0 0 0\n 0.7103 1.2048 -1.5855 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.0965 0.9039 -0.3864 O 0 0 0 0 0 0 0 0 0 0 0 0\n 0.4119 -0.2874 -0.1063 C ... |
CHEMBL1908333::en3_A2:S;A7:S;A9:S;A11:R;A13:R;A15:S;A17:S;A19:R;A23:R;A25:R;A30:S;A33:S;A37:R;A46:R;A49:S;A51:R;A53:S;A55:R;A58:R | CHEMBL1908333 | 3 | 3 | 11,881 | [
"\n RDKit 3D\n\n141144 0 0 0 0 0 0 0 0999 V2000\n 5.4011 3.6498 0.5554 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.6010 1.9642 0.3491 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.4271 1.6824 -0.4528 C 0 0 2 0 0 0 0 0 0 0 0 0\n 3.4082 1.5173 0.4606 O ... |
CHEMBL1909452::en1_A2:S;A3:R;A5:R;A7:R;A10:S;A12:S;A14:S;A17:R;A19:S;A21:S;A23:R;A24:R;A26:R;A28:R;A31:S;A34:R;A35:S | CHEMBL1909452 | 1 | 1 | 11,884 | [
"\n RDKit 3D\n\n 78 81 0 0 0 0 0 0 0 0999 V2000\n -2.6721 1.9836 -2.2257 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.4415 1.0994 -1.5498 N 0 0 0 0 0 0 0 0 0 0 0 0\n -1.6982 -0.0494 -1.1524 C 0 0 2 0 0 0 0 0 0 0 0 0\n -1.9527 -0.1359 0.3555 C ... |
CHEMBL1950651::en0_A19:R;A21:S;A28:R;A30:S | CHEMBL1950651 | 0 | 3 | 11,885 | [
"\n RDKit 3D\n\n 65 69 0 0 0 0 0 0 0 0999 V2000\n 9.9963 1.0224 -0.9255 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.0146 -0.0951 -0.9605 O 0 0 0 0 0 0 0 0 0 0 0 0\n 7.8767 0.6684 -1.3966 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.8013 1.8227 -1.5501 O ... |
CHEMBL1951095::en3_A3:R;A12:S;A37:S;A39:R | CHEMBL1951095 | 3 | 2 | 11,888 | [
"\n RDKit 3D\n\n 71 75 0 0 0 0 0 0 0 0999 V2000\n -5.7195 0.1018 2.4670 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.5554 -1.1105 1.5399 N 0 0 0 0 0 0 0 0 0 0 0 0\n -6.5366 -1.9146 1.6922 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.1800 -0.4486 0.1835 C ... |
CHEMBL196003::en0_A4:R;A8:R;A9:S;A22:S | CHEMBL196003 | 0 | 1 | 11,890 | [
"\n RDKit 3D\n\n 54 57 0 0 0 0 0 0 0 0999 V2000\n -3.1563 2.8560 -1.0151 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.4181 1.2096 -0.5933 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.4005 0.8010 0.3715 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.7158 1.4379 1.1716 O ... |
CHEMBL1908333::en0_A2:R;A7:R;A9:S;A11:R;A13:S;A15:S;A17:S;A19:S;A23:S;A25:S;A30:S;A33:R;A37:S;A46:S;A49:R;A51:S;A53:S;A55:R;A58:S | CHEMBL1908333 | 0 | 4 | 11,891 | [
"\n RDKit 3D\n\n141144 0 0 0 0 0 0 0 0999 V2000\n 4.7791 -2.6710 -2.0745 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.8843 -2.0897 -2.8364 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.9570 -0.9583 -2.0642 C 0 0 1 0 0 0 0 0 0 0 0 0\n 2.3200 -1.7519 -1.0758 O ... |
CHEMBL1963502::en0_A1:S | CHEMBL1963502 | 0 | 1 | 11,895 | [
"\n RDKit 3D\n\n 43 46 0 0 0 0 0 0 0 0999 V2000\n -3.7477 -1.6505 1.2769 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.2890 -1.0116 0.1489 C 0 0 2 0 0 0 0 0 0 0 0 0\n -1.9074 -0.3570 0.1750 N 0 0 0 0 0 0 0 0 0 0 0 0\n -0.7787 -1.2120 -0.0230 C ... |
CHEMBL1963502::en1_A1:R | CHEMBL1963502 | 1 | 1 | 11,896 | [
"\n RDKit 3D\n\n 43 46 0 0 0 0 0 0 0 0999 V2000\n 3.5351 -0.4874 -2.1011 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.1194 0.1855 -0.8365 C 0 0 1 0 0 0 0 0 0 0 0 0\n 1.7336 0.4138 -0.7353 N 0 0 0 0 0 0 0 0 0 0 0 0\n 1.0448 1.2233 -1.4335 C ... |
CHEMBL196003::en3_A4:S;A8:S;A9:S;A22:S | CHEMBL196003 | 3 | 1 | 11,897 | [
"\n RDKit 3D\n\n 54 57 0 0 0 0 0 0 0 0999 V2000\n -5.4567 0.4589 1.9405 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.4636 -0.5537 1.1301 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.0048 0.4573 -0.1017 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.3488 1.5266 -0.3076 O ... |
CHEMBL196003::en2_A4:R;A8:S;A9:S;A22:S | CHEMBL196003 | 2 | 1 | 11,898 | [
"\n RDKit 3D\n\n 54 57 0 0 0 0 0 0 0 0999 V2000\n 4.6625 0.5559 2.6022 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.9106 0.8877 1.5492 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.5110 -0.0086 0.6152 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.7088 -1.2075 0.9451 O ... |
CHEMBL196003::en4_A4:R;A8:R;A9:R;A22:S | CHEMBL196003 | 4 | 1 | 11,899 | [
"\n RDKit 3D\n\n 54 57 0 0 0 0 0 0 0 0999 V2000\n -5.5386 1.6542 0.4731 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.2830 1.4980 -0.4093 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.5793 0.3655 -0.4774 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.6067 -0.3449 -1.4644 O ... |
CHEMBL19611::en1_A4:R;A18:S | CHEMBL19611 | 1 | 5 | 11,900 | [
"\n RDKit 3D\n\n 56 57 0 0 0 0 0 0 0 0999 V2000\n -0.7006 -1.1551 -3.4141 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.8291 -0.6698 -2.0570 N 0 0 0 0 0 0 0 0 0 0 0 0\n -1.1582 -1.0911 -0.9368 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.2857 -2.3206 -0.8625 O ... |
CHEMBL19611::en0_A4:S;A18:S | CHEMBL19611 | 0 | 4 | 11,905 | [
"\n RDKit 3D\n\n 56 57 0 0 0 0 0 0 0 0999 V2000\n 1.9152 -3.4356 2.2888 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.5507 -2.4632 1.6821 N 0 0 0 0 0 0 0 0 0 0 0 0\n 1.6480 -1.0099 2.1968 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.1923 -0.7833 3.2852 O ... |
CHEMBL19611::en2_A4:S;A18:R | CHEMBL19611 | 2 | 5 | 11,909 | [
"\n RDKit 3D\n\n 56 57 0 0 0 0 0 0 0 0999 V2000\n -2.4252 2.0153 -1.8373 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.5635 0.9700 -0.8586 N 0 0 0 0 0 0 0 0 0 0 0 0\n -1.6034 -0.1617 -0.9264 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.1491 -0.7938 -1.7732 O ... |
CHEMBL1963249::en4_A1:R;A4:R;A12:S;A17:R | CHEMBL1963249 | 4 | 2 | 11,914 | [
"\n RDKit 3D\n\n 78 81 0 0 0 0 0 0 0 0999 V2000\n -3.4293 1.5609 3.2062 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.4120 1.1356 1.8021 C 0 0 2 0 0 0 0 0 0 0 0 0\n -2.9021 -0.0644 1.4489 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.6667 -0.2602 0.0108 N ... |
CHEMBL19611::en3_A4:R;A18:R | CHEMBL19611 | 3 | 5 | 11,916 | [
"\n RDKit 3D\n\n 56 57 0 0 0 0 0 0 0 0999 V2000\n 1.5824 -2.5327 1.3373 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.1029 -1.5481 0.8423 N 0 0 0 0 0 0 0 0 0 0 0 0\n 1.4118 -0.0917 1.2894 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.3132 0.1084 2.1448 O ... |
CHEMBL1963681::en0_A15:R | CHEMBL1963681 | 0 | 6 | 11,921 | [
"\n RDKit 3D\n\n 60 63 0 0 0 0 0 0 0 0999 V2000\n 7.8862 0.0022 0.0765 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.1291 -0.4531 1.2760 O 0 0 0 0 0 0 0 0 0 0 0 0\n 5.8689 -0.5792 1.0284 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.3779 -0.7551 -0.2337 C ... |
CHEMBL1963681::en1_A15:S | CHEMBL1963681 | 1 | 4 | 11,927 | [
"\n RDKit 3D\n\n 60 63 0 0 0 0 0 0 0 0999 V2000\n 7.2180 -1.9950 1.1653 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.6099 -2.0961 0.0503 O 0 0 0 0 0 0 0 0 0 0 0 0\n 5.2845 -1.8781 0.0690 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.5805 -2.0315 1.2036 C ... |
CHEMBL197084::en2_A1:R;A5:S | CHEMBL197084 | 2 | 2 | 11,931 | [
"\n RDKit 3D\n\n 43 43 0 0 0 0 0 0 0 0999 V2000\n 1.1638 0.8474 -1.4669 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.8956 0.5862 0.1208 C 0 0 2 0 0 0 0 0 0 0 0 0\n -0.1924 -0.2020 0.4594 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.1773 -0.7897 1.5246 O ... |
CHEMBL197084::en1_A1:S;A5:R | CHEMBL197084 | 1 | 2 | 11,933 | [
"\n RDKit 3D\n\n 43 43 0 0 0 0 0 0 0 0999 V2000\n -1.8137 1.4005 -1.7189 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.5315 0.7800 -0.1595 C 0 0 1 0 0 0 0 0 0 0 0 0\n -0.1526 0.3103 0.1315 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.2443 0.0703 1.2863 O ... |
CHEMBL197084::en0_A1:R;A5:R | CHEMBL197084 | 0 | 4 | 11,935 | [
"\n RDKit 3D\n\n 43 43 0 0 0 0 0 0 0 0999 V2000\n -1.5621 -2.0132 -1.3256 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.4695 -1.6494 0.2021 C 0 0 2 0 0 0 0 0 0 0 0 0\n 0.0062 -1.0654 0.6108 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.5425 -1.4538 1.6953 O ... |
CHEMBL197084::en3_A1:S;A5:S | CHEMBL197084 | 3 | 3 | 11,939 | [
"\n RDKit 3D\n\n 43 43 0 0 0 0 0 0 0 0999 V2000\n -1.9483 1.1295 -2.9873 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.2656 0.9811 -1.4765 C 0 0 1 0 0 0 0 0 0 0 0 0\n 0.1044 0.4450 -1.4781 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.8204 0.1529 -2.4792 O ... |
CHEMBL1909452::en4_A2:R;A3:R;A5:R;A7:R;A10:S;A12:S;A14:S;A17:S;A19:R;A21:S;A23:R;A24:R;A26:R;A28:R;A31:S;A34:S;A35:S | CHEMBL1909452 | 4 | 1 | 11,942 | [
"\n RDKit 3D\n\n 78 81 0 0 0 0 0 0 0 0999 V2000\n 0.9022 2.8638 1.0869 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.1988 1.9012 0.2436 N 0 0 0 0 0 0 0 0 0 0 0 0\n 0.7895 2.0109 -1.0888 C 0 0 1 0 0 0 0 0 0 0 0 0\n 2.0087 0.9293 -1.3037 C ... |
CHEMBL1951914::en1_A22:R | CHEMBL1951914 | 1 | 9 | 11,943 | [
"\n RDKit 3D\n\n 86 89 0 0 0 0 0 0 0 0999 V2000\n 4.6983 -0.5822 3.4642 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.1318 -1.8860 2.7354 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.6798 -1.2235 1.4388 N 0 0 0 0 0 0 0 0 0 0 0 0\n 4.5475 -1.1296 0.3357 C ... |
CHEMBL1980825::en0_A4:S | CHEMBL1980825 | 0 | 3 | 11,952 | [
"\n RDKit 3D\n\n 32 33 0 0 0 0 0 0 0 0999 V2000\n 5.8606 -0.3269 -1.2348 O 0 0 0 0 0 0 0 0 0 0 0 0\n 4.7991 -0.3886 -0.8009 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.0371 1.1002 -0.9846 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.9557 1.1723 -0.0140 C ... |
CHEMBL197::en0_A13:R | CHEMBL197 | 0 | 5 | 11,955 | [
"\n RDKit 3D\n\n 71 72 0 0 0 0 0 0 0 0999 V2000\n 7.7933 -0.6824 0.4743 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.9203 -1.5339 -0.2088 O 0 0 0 0 0 0 0 0 0 0 0 0\n 5.8912 -0.5904 -0.6769 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.7554 0.7154 -0.4329 C ... |
CHEMBL1980825::en1_A4:R | CHEMBL1980825 | 1 | 3 | 11,960 | [
"\n RDKit 3D\n\n 32 33 0 0 0 0 0 0 0 0999 V2000\n -5.8589 0.8598 1.1311 O 0 0 0 0 0 0 0 0 0 0 0 0\n -4.6339 0.3882 0.9581 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.9415 -0.7150 1.2508 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.7167 -1.0594 0.2872 C ... |
CHEMBL197::en1_A13:S | CHEMBL197 | 1 | 7 | 11,963 | [
"\n RDKit 3D\n\n 71 72 0 0 0 0 0 0 0 0999 V2000\n 6.6922 3.8738 -1.9640 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.9316 2.6094 -2.1972 O 0 0 0 0 0 0 0 0 0 0 0 0\n 5.3752 2.1219 -1.1914 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.6120 2.3429 0.1551 C ... |
CHEMBL1951914::en0_A22:S | CHEMBL1951914 | 0 | 10 | 11,970 | [
"\n RDKit 3D\n\n 86 89 0 0 0 0 0 0 0 0999 V2000\n 2.3437 3.7472 0.3372 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.3973 2.1421 1.0379 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.9479 1.3403 0.1441 N 0 0 0 0 0 0 0 0 0 0 0 0\n 4.3482 1.0146 -0.0183 C ... |
CHEMBL1963249::en2_A1:R;A4:S;A12:R;A17:R | CHEMBL1963249 | 2 | 1 | 11,980 | [
"\n RDKit 3D\n\n 78 81 0 0 0 0 0 0 0 0999 V2000\n -4.6715 0.2598 1.6827 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.1749 -0.5287 1.8353 C 0 0 2 0 0 0 0 0 0 0 0 0\n -2.0842 0.8009 1.9283 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.3010 1.9012 1.0693 N ... |
CHEMBL197676::en0_A10:R | CHEMBL197676 | 0 | 3 | 11,981 | [
"\n RDKit 3D\n\n 53 56 0 0 0 0 0 0 0 0999 V2000\n -1.0096 -3.0835 1.2055 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.4693 -2.0736 0.7951 O 0 0 0 0 0 0 0 0 0 0 0 0\n -1.0589 -1.5484 -0.4499 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.2560 -2.2557 -1.1412 O ... |
CHEMBL197676::en1_A10:S | CHEMBL197676 | 1 | 3 | 11,984 | [
"\n RDKit 3D\n\n 53 56 0 0 0 0 0 0 0 0999 V2000\n 0.9512 3.3041 0.7063 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.5399 1.7867 0.6427 O 0 0 0 0 0 0 0 0 0 0 0 0\n 1.0272 1.0878 1.4425 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.2818 1.2737 2.2759 O ... |
CHEMBL1963249::en3_A1:S;A4:S;A12:R;A17:R | CHEMBL1963249 | 3 | 2 | 11,987 | [
"\n RDKit 3D\n\n 78 81 0 0 0 0 0 0 0 0999 V2000\n -3.7806 0.9764 1.5555 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.5751 0.4836 0.6649 C 0 0 1 0 0 0 0 0 0 0 0 0\n -2.8058 -0.6288 -0.0749 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.4622 -1.2389 -0.5012 N ... |
CHEMBL1963249::en0_A1:R;A4:R;A12:R;A17:R | CHEMBL1963249 | 0 | 2 | 11,989 | [
"\n RDKit 3D\n\n 78 81 0 0 0 0 0 0 0 0999 V2000\n 5.0398 1.3011 -0.3648 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.7483 0.5425 0.0848 C 0 0 2 0 0 0 0 0 0 0 0 0\n 3.6763 -0.7284 -0.2722 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.4082 -1.2114 0.0053 N ... |
CHEMBL1963683::en0_A12:R;A13:S;A27:R;A30:S | CHEMBL1963683 | 0 | 5 | 11,991 | [
"\n RDKit 3D\n\n 66 67 0 0 0 0 0 0 0 0999 V2000\n -7.6369 -2.7703 0.7340 C 0 0 0 0 0 0 0 0 0 0 0 0\n -7.5811 -1.7904 1.8049 C 0 0 0 0 0 0 0 0 0 0 0 0\n -7.1247 -1.9752 3.2066 C 0 0 0 0 0 0 0 0 0 0 0 0\n -6.5514 -0.6120 1.3138 O ... |
CHEMBL198877::en0_A5:R | CHEMBL198877 | 0 | 1 | 11,996 | [
"\n RDKit 3D\n\n 32 34 0 0 0 0 0 0 0 0999 V2000\n -6.1372 0.0942 0.3530 O 0 0 0 0 0 0 0 0 0 0 0 0\n -4.6943 0.0066 0.4187 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.9673 -0.7591 -0.3227 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.5084 -0.7359 -0.4122 C ... |
CHEMBL198877::en1_A5:S | CHEMBL198877 | 1 | 1 | 11,997 | [
"\n RDKit 3D\n\n 32 34 0 0 0 0 0 0 0 0999 V2000\n -6.0933 0.7202 -0.2557 O 0 0 0 0 0 0 0 0 0 0 0 0\n -4.6875 0.2489 0.0404 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.0687 0.3613 1.2582 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.6400 0.0247 1.3745 C ... |
CHEMBL198362::en0_A4:R | CHEMBL198362 | 0 | 5 | 11,998 | [
"\n RDKit 3D\n\n 47 50 0 0 0 0 0 0 0 0999 V2000\n 3.9729 1.8467 0.8643 O 0 0 0 0 0 0 0 0 0 0 0 0\n 4.5922 0.8742 0.1933 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.4161 1.1379 -1.1508 N 0 0 0 0 0 0 0 0 0 0 0 0\n 3.8823 2.2282 -1.7817 C ... |
CHEMBL1963249::en1_A1:S;A4:R;A12:R;A17:R | CHEMBL1963249 | 1 | 1 | 12,003 | [
"\n RDKit 3D\n\n 78 81 0 0 0 0 0 0 0 0999 V2000\n 5.4360 1.1415 0.1716 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.0267 0.6928 0.0707 C 0 0 1 0 0 0 0 0 0 0 0 0\n 3.7282 -0.5795 0.2084 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.4978 -0.9083 -0.3142 N ... |
CHEMBL2007884::en0_A18:R | CHEMBL2007884 | 0 | 3 | 12,004 | [
"\n RDKit 3D\n\n 55 57 0 0 0 0 0 0 0 0999 V2000\n 7.5106 -2.6665 -2.0424 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.9845 -1.8391 -1.0391 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.7778 -0.7788 -0.2581 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.2173 -0.9339 -0.2941 F ... |
CHEMBL1997373::en0_A2:R | CHEMBL1997373 | 0 | 2 | 12,007 | [
"\n RDKit 3D\n\n 60 64 0 0 0 0 0 0 0 0999 V2000\n -7.7073 0.2307 -0.6474 C 0 0 0 0 0 0 0 0 0 0 0 0\n -6.0952 -0.0313 -0.5189 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.4893 0.3901 0.8809 C 0 0 2 0 0 0 0 0 0 0 0 0\n -6.0099 -0.5321 1.8144 O ... |
CHEMBL1963683::en1_A12:S;A13:S;A27:R;A30:S | CHEMBL1963683 | 1 | 9 | 12,009 | [
"\n RDKit 3D\n\n 66 67 0 0 0 0 0 0 0 0999 V2000\n -7.5732 -3.0573 -0.7094 C 0 0 0 0 0 0 0 0 0 0 0 0\n -6.3635 -2.6249 0.2112 C 0 0 0 0 0 0 0 0 0 0 0 0\n -6.6311 -2.4277 1.7009 C 0 0 0 0 0 0 0 0 0 0 0 0\n -6.1061 -1.0754 -0.2054 O ... |
CHEMBL1997373::en1_A2:S | CHEMBL1997373 | 1 | 2 | 12,018 | [
"\n RDKit 3D\n\n 60 64 0 0 0 0 0 0 0 0999 V2000\n 7.3632 -0.7593 -0.1269 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.9389 -0.8945 -0.2254 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.4027 0.7324 -0.0304 C 0 0 1 0 0 0 0 0 0 0 0 0\n 5.8954 1.2407 1.2151 O ... |
CHEMBL2007884::en1_A18:S | CHEMBL2007884 | 1 | 3 | 12,020 | [
"\n RDKit 3D\n\n 55 57 0 0 0 0 0 0 0 0999 V2000\n -7.8766 2.3747 -1.4554 C 0 0 0 0 0 0 0 0 0 0 0 0\n -7.0898 1.0744 -0.6235 C 0 0 0 0 0 0 0 0 0 0 0 0\n -7.7592 0.4123 0.1810 C 0 0 0 0 0 0 0 0 0 0 0 0\n -9.0226 0.5298 0.2902 F ... |
CHEMBL1963683::en4_A12:R;A13:S;A27:S;A30:S | CHEMBL1963683 | 4 | 6 | 12,023 | [
"\n RDKit 3D\n\n 66 67 0 0 0 0 0 0 0 0999 V2000\n 7.5292 3.0513 -2.2632 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.9856 1.5604 -1.4419 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.1965 1.9596 -0.5034 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.9746 1.3086 -0.6653 O ... |
CHEMBL198362::en1_A4:S | CHEMBL198362 | 1 | 6 | 12,029 | [
"\n RDKit 3D\n\n 47 50 0 0 0 0 0 0 0 0999 V2000\n 5.4940 -1.2868 1.8247 O 0 0 0 0 0 0 0 0 0 0 0 0\n 5.6119 -0.5473 1.1528 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.5310 0.3840 0.8176 N 0 0 0 0 0 0 0 0 0 0 0 0\n 3.3078 -0.1044 1.2126 C ... |
CHEMBL1963683::en3_A12:S;A13:R;A27:R;A30:S | CHEMBL1963683 | 3 | 8 | 12,035 | [
"\n RDKit 3D\n\n 66 67 0 0 0 0 0 0 0 0999 V2000\n 7.0132 0.7193 -2.6412 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.1483 0.7392 -1.0325 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.7489 2.3657 -0.6458 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.3745 -0.0453 -0.4484 O ... |
CHEMBL1963683::en2_A12:R;A13:R;A27:R;A30:S | CHEMBL1963683 | 2 | 10 | 12,043 | [
"\n RDKit 3D\n\n 66 67 0 0 0 0 0 0 0 0999 V2000\n 6.9948 -1.9090 1.7729 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.7192 -0.6969 1.4273 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.9327 0.4736 1.5073 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.3999 -0.5842 0.0460 O ... |
CHEMBL197672::en3_A1:R;A21:S | CHEMBL197672 | 3 | 7 | 12,053 | [
"\n RDKit 3D\n\n 67 68 0 0 0 0 0 0 0 0999 V2000\n 0.2703 0.2114 3.0979 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.0866 -0.2689 1.7195 C 0 0 1 0 0 0 0 0 0 0 0 0\n -1.0004 0.7144 1.2426 N 0 0 0 0 0 0 0 0 0 0 0 0\n -2.1175 0.1696 0.9641 C ... |
CHEMBL1817968::en0_A20:S;A24:R;A36:S | CHEMBL1817968 | 0 | 10 | 12,060 | [
"\n RDKit 3D\n\n126128 0 0 0 0 0 0 0 0999 V2000\n -5.2436 -1.4441 -2.4921 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.9075 -2.5354 -2.4081 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.2592 -3.6473 -3.0726 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.7043 -1.6960 -3.2726 C ... |
CHEMBL1950289::en1_A1:R;A4:R;A23:R | CHEMBL1950289 | 1 | 2 | 12,070 | [
"\n RDKit 3D\n\n 55 59 0 0 0 0 0 0 0 0999 V2000\n 7.7791 -0.0421 -0.0726 O 0 0 0 0 0 0 0 0 0 0 0 0\n 6.6421 -0.5792 0.6520 C 0 0 1 0 0 0 0 0 0 0 0 0\n 5.9173 0.9551 0.8731 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.4931 0.7155 0.8235 C ... |
CHEMBL1908336::en2_A5:R;A10:S;A17:R;A19:S;A22:R;A26:R;A28:S;A30:S;A32:R;A34:S;A36:S;A39:R;A45:S;A48:S;A52:S;A54:S | CHEMBL1908336 | 2 | 5 | 12,072 | [
"\n RDKit 3D\n\n124126 0 0 0 0 0 0 0 0999 V2000\n -3.5607 -2.9538 4.7845 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.8202 -1.6919 4.6384 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.6626 -1.1350 3.2508 O 0 0 0 0 0 0 0 0 0 0 0 0\n -2.3608 -0.8414 2.8177 C ... |
CHEMBL197672::en1_A1:R;A21:R | CHEMBL197672 | 1 | 10 | 12,077 | [
"\n RDKit 3D\n\n 67 68 0 0 0 0 0 0 0 0999 V2000\n 1.1436 2.7499 2.2649 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.5577 1.3282 1.7534 C 0 0 1 0 0 0 0 0 0 0 0 0\n -0.5062 1.9410 0.8998 N 0 0 0 0 0 0 0 0 0 0 0 0\n -1.5291 1.1736 0.7405 C ... |
CHEMBL1909452::en2_A2:R;A3:R;A5:R;A7:R;A10:R;A12:S;A14:S;A17:S;A19:S;A21:R;A23:R;A24:S;A26:S;A28:R;A31:S;A34:R;A35:R | CHEMBL1909452 | 2 | 2 | 12,087 | [
"\n RDKit 3D\n\n 78 81 0 0 0 0 0 0 0 0999 V2000\n -2.6603 -0.2425 -3.4433 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.2580 0.9455 -3.0333 N 0 0 0 0 0 0 0 0 0 0 0 0\n -1.4629 1.4235 -1.8388 C 0 0 1 0 0 0 0 0 0 0 0 0\n -2.2721 1.4153 -0.5915 C ... |
CHEMBL1950289::en3_A1:S;A4:R;A23:S | CHEMBL1950289 | 3 | 2 | 12,089 | [
"\n RDKit 3D\n\n 55 59 0 0 0 0 0 0 0 0999 V2000\n 7.2367 1.4590 0.8740 O 0 0 0 0 0 0 0 0 0 0 0 0\n 5.9598 0.9132 0.8412 C 0 0 1 0 0 0 0 0 0 0 0 0\n 5.6461 1.1914 -0.6507 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.2788 0.7588 -0.8951 C ... |
CHEMBL2009312::en0_A3:S;A12:R;A27:S;A29:R | CHEMBL2009312 | 0 | 1 | 12,091 | [
"\n RDKit 3D\n\n 52 55 0 0 0 0 0 0 0 0999 V2000\n -3.1034 -2.3501 -1.2479 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.7441 -2.4815 0.2785 N 0 0 0 0 0 0 0 0 0 0 0 0\n -3.5694 -3.1691 1.0124 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.5259 -0.9695 0.8483 C ... |
CHEMBL197672::en0_A1:S;A21:R | CHEMBL197672 | 0 | 9 | 12,092 | [
"\n RDKit 3D\n\n 67 68 0 0 0 0 0 0 0 0999 V2000\n 0.8619 -3.3979 2.0326 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.4876 -2.3232 1.4252 C 0 0 2 0 0 0 0 0 0 0 0 0\n -0.8686 -2.2123 1.0526 N 0 0 0 0 0 0 0 0 0 0 0 0\n -1.6413 -1.2302 1.1094 C ... |
CHEMBL1956820::en1_A8:S;A10:R;A14:S;A15:R;A28:S;A36:S | CHEMBL1956820 | 1 | 5 | 12,101 | [
"\n RDKit 3D\n\n121128 0 0 0 0 0 0 0 0999 V2000\n 4.5180 -2.1644 -5.9795 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.4212 -1.9209 -4.8168 O 0 0 0 0 0 0 0 0 0 0 0 0\n 4.8672 -1.3224 -3.6609 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.5652 -1.3327 -3.4362 C ... |
CHEMBL1956820::en3_A8:S;A10:S;A14:S;A15:R;A28:S;A36:S | CHEMBL1956820 | 3 | 5 | 12,106 | [
"\n RDKit 3D\n\n121128 0 0 0 0 0 0 0 0999 V2000\n 6.6669 0.9530 -4.1841 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.6633 1.1759 -2.7400 O 0 0 0 0 0 0 0 0 0 0 0 0\n 5.6976 0.8992 -1.9688 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.8620 -0.1197 -2.3816 C ... |
CHEMBL2009312::en3_A3:R;A12:S;A27:S;A29:R | CHEMBL2009312 | 3 | 1 | 12,111 | [
"\n RDKit 3D\n\n 52 55 0 0 0 0 0 0 0 0999 V2000\n -3.0235 2.3970 -0.7642 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.3424 1.2818 0.3876 N 0 0 0 0 0 0 0 0 0 0 0 0\n -3.3689 2.1247 1.6865 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.5988 0.1499 0.3166 C ... |
CHEMBL2009312::en1_A3:R;A12:R;A27:S;A29:R | CHEMBL2009312 | 1 | 1 | 12,112 | [
"\n RDKit 3D\n\n 52 55 0 0 0 0 0 0 0 0999 V2000\n -3.6964 -0.8599 2.0877 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.4698 -1.6941 0.9005 N 0 0 0 0 0 0 0 0 0 0 0 0\n -3.0738 -2.8681 1.0134 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.5665 -0.7817 -0.0781 C ... |
CHEMBL197672::en2_A1:S;A21:S | CHEMBL197672 | 2 | 11 | 12,113 | [
"\n RDKit 3D\n\n 67 68 0 0 0 0 0 0 0 0999 V2000\n 1.6175 2.2382 -1.8940 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.7351 0.9778 -1.2881 C 0 0 2 0 0 0 0 0 0 0 0 0\n -0.3547 1.8135 -0.6247 N 0 0 0 0 0 0 0 0 0 0 0 0\n -1.4324 1.1513 -0.4333 C ... |
CHEMBL2009312::en4_A3:S;A12:R;A27:R;A29:R | CHEMBL2009312 | 4 | 1 | 12,124 | [
"\n RDKit 3D\n\n 52 55 0 0 0 0 0 0 0 0999 V2000\n -3.1902 -2.3173 1.2201 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.6619 -1.3582 2.0792 N 0 0 0 0 0 0 0 0 0 0 0 0\n -3.3901 -1.0073 3.3016 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.3962 0.0643 1.3281 C ... |
CHEMBL1956820::en4_A8:R;A10:R;A14:R;A15:R;A28:S;A36:S | CHEMBL1956820 | 4 | 6 | 12,125 | [
"\n RDKit 3D\n\n121128 0 0 0 0 0 0 0 0999 V2000\n 5.6711 -3.0973 -4.4818 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.1643 -2.6366 -3.2025 O 0 0 0 0 0 0 0 0 0 0 0 0\n 5.2529 -2.0516 -2.3048 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.9628 -2.3487 -2.4298 C ... |
CHEMBL1950576::en2_A2:R;A3:R;A5:S;A6:R;A8:S;A9:R;A11:S;A13:R;A18:S;A20:S;A26:R;A28:S;A33:S;A36:R;A38:R | CHEMBL1950576 | 2 | 3 | 12,131 | [
"\n RDKit 3D\n\n 81 83 0 0 0 0 0 0 0 0999 V2000\n -1.7761 -1.4162 -3.4777 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.8234 -0.2474 -2.9094 N 0 0 0 0 0 0 0 0 0 0 0 0\n -3.0363 0.3141 -2.2777 C 0 0 1 0 0 0 0 0 0 0 0 0\n -2.9477 0.1049 -0.7311 C ... |
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