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 |
|---|---|---|---|---|---|
CHEMBL2104731::en3_A3:S;A24:R | CHEMBL2104731 | 3 | 4 | 15,549 | [
"\n RDKit 3D\n\n 46 50 0 0 0 0 0 0 0 0999 V2000\n -1.0786 -1.3609 0.1845 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.5226 -0.9582 -0.9432 N 0 0 0 0 0 0 0 0 0 0 0 0\n -1.3003 0.3715 -1.4005 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.0885 1.6195 -0.5619 C ... |
CHEMBL2104731::en1_A3:S;A24:S | CHEMBL2104731 | 1 | 3 | 15,553 | [
"\n RDKit 3D\n\n 46 50 0 0 0 0 0 0 0 0999 V2000\n -0.7241 -1.6317 2.7280 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.7079 -0.4978 2.2770 N 0 0 0 0 0 0 0 0 0 0 0 0\n 0.5800 0.3154 1.8935 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.2553 -0.1936 0.5448 C ... |
CHEMBL2104661::en1_A6:S;A16:R;A17:S;A19:S;A27:R;A29:R;A30:R;A33:S | CHEMBL2104661 | 1 | 1 | 15,556 | [
"\n RDKit 3D\n\n 75 78 0 0 0 0 0 0 0 0999 V2000\n 5.6840 -3.9432 -1.7930 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.6865 -3.1254 -1.3514 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.2119 -1.4827 -1.5798 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.3024 -0.4527 -1.2054 C ... |
CHEMBL2104661::en2_A6:R;A16:S;A17:S;A19:S;A27:R;A29:R;A30:R;A33:S | CHEMBL2104661 | 2 | 1 | 15,557 | [
"\n RDKit 3D\n\n 75 78 0 0 0 0 0 0 0 0999 V2000\n -3.2425 -4.1575 2.4795 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.4713 -3.5352 1.4978 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.1815 -2.0061 1.2281 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.5127 -1.3211 0.0269 C ... |
CHEMBL2104661::en3_A6:S;A16:S;A17:S;A19:S;A27:R;A29:R;A30:R;A33:S | CHEMBL2104661 | 3 | 1 | 15,558 | [
"\n RDKit 3D\n\n 75 78 0 0 0 0 0 0 0 0999 V2000\n 7.0279 -3.0868 1.4820 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.7553 -3.3825 0.9089 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.1578 -1.7885 0.7095 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.9360 -1.8989 -0.0571 C ... |
CHEMBL2104733::en4_A4:R;A5:R;A25:S | CHEMBL2104733 | 4 | 3 | 15,559 | [
"\n RDKit 3D\n\n 45 48 0 0 0 0 0 0 0 0999 V2000\n -4.0716 2.0733 -1.6705 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.2316 0.7319 -0.9063 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.4831 0.0915 -1.9542 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.8394 1.6256 0.2389 S ... |
CHEMBL2104661::en4_A6:R;A16:R;A17:R;A19:S;A27:R;A29:R;A30:R;A33:S | CHEMBL2104661 | 4 | 1 | 15,562 | [
"\n RDKit 3D\n\n 75 78 0 0 0 0 0 0 0 0999 V2000\n -6.2537 -2.3695 -0.4555 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.2931 -2.2518 -1.5585 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.7872 -2.3994 -1.3308 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.0908 -1.4933 -0.3306 C ... |
CHEMBL2104719::en0_A7:R;A14:R;A15:S;A24:R;A26:R;A27:R;A30:S | CHEMBL2104719 | 0 | 2 | 15,563 | [
"\n RDKit 3D\n\n 68 71 0 0 0 0 0 0 0 0999 V2000\n 7.7168 1.0288 -0.2484 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.2911 0.9182 0.0115 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.6175 1.1518 -1.3490 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.1888 1.2665 -1.2214 C ... |
CHEMBL2104724::en3_A4:R;A6:R;A10:R;A11:S;A24:R;A26:S | CHEMBL2104724 | 3 | 2 | 15,565 | [
"\n RDKit 3D\n\n 61 62 0 0 0 0 0 0 0 0999 V2000\n -7.7576 -0.3737 -1.1749 C 0 0 0 0 0 0 0 0 0 0 0 0\n -6.4445 -0.7456 -0.1821 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.8942 0.8112 0.3300 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.5783 0.6291 1.2170 C ... |
CHEMBL2104724::en1_A4:R;A6:S;A10:R;A11:S;A24:R;A26:S | CHEMBL2104724 | 1 | 2 | 15,567 | [
"\n RDKit 3D\n\n 61 62 0 0 0 0 0 0 0 0999 V2000\n -6.0007 0.6950 2.3168 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.5732 0.4558 1.6968 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.8475 -0.6777 1.8455 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.4126 -0.7148 1.1341 C ... |
CHEMBL2104748::en0_A1:R;A3:S | CHEMBL2104748 | 0 | 2 | 15,569 | [
"\n RDKit 3D\n\n 39 40 0 0 0 0 0 0 0 0999 V2000\n -2.6787 1.8754 1.6488 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.3627 1.4086 0.2680 C 0 0 2 0 0 0 0 0 0 0 0 0\n -3.2578 0.5351 -0.3072 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.5657 -0.9090 -0.3367 C ... |
CHEMBL2104724::en0_A4:S;A6:S;A10:R;A11:S;A24:R;A26:S | CHEMBL2104724 | 0 | 4 | 15,571 | [
"\n RDKit 3D\n\n 61 62 0 0 0 0 0 0 0 0999 V2000\n -4.5093 3.1710 -2.5872 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.9893 1.5442 -2.1783 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.5955 1.7244 -1.4976 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.9157 0.2843 -1.3836 C ... |
CHEMBL2104719::en3_A7:S;A14:S;A15:S;A24:R;A26:R;A27:R;A30:S | CHEMBL2104719 | 3 | 2 | 15,575 | [
"\n RDKit 3D\n\n 68 71 0 0 0 0 0 0 0 0999 V2000\n 7.8023 1.8796 -0.4864 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.3992 1.8982 -0.1518 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.9664 1.4609 1.1433 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.5575 1.6189 1.3997 C ... |
CHEMBL2104719::en2_A7:R;A14:S;A15:S;A24:R;A26:R;A27:R;A30:S | CHEMBL2104719 | 2 | 2 | 15,577 | [
"\n RDKit 3D\n\n 68 71 0 0 0 0 0 0 0 0999 V2000\n 7.2453 2.3227 0.9916 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.8493 1.9837 1.4133 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.2619 1.0115 0.6772 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.8598 0.8201 0.9826 C ... |
CHEMBL2104719::en4_A7:R;A14:R;A15:R;A24:R;A26:R;A27:R;A30:S | CHEMBL2104719 | 4 | 2 | 15,579 | [
"\n RDKit 3D\n\n 68 71 0 0 0 0 0 0 0 0999 V2000\n 3.6594 2.0893 -1.4757 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.9253 1.2187 -2.0611 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.4862 0.2269 -1.2960 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.5508 -0.9452 -1.1868 C ... |
CHEMBL2104719::en1_A7:S;A14:R;A15:S;A24:R;A26:R;A27:R;A30:S | CHEMBL2104719 | 1 | 3 | 15,581 | [
"\n RDKit 3D\n\n 68 71 0 0 0 0 0 0 0 0999 V2000\n 6.7884 -1.3169 -1.8885 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.6703 -0.5822 -1.7929 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.5570 0.3765 -0.4718 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.4247 1.2766 -0.4576 C ... |
CHEMBL2104748::en1_A1:S;A3:S | CHEMBL2104748 | 1 | 3 | 15,584 | [
"\n RDKit 3D\n\n 39 40 0 0 0 0 0 0 0 0999 V2000\n -4.4614 0.7091 1.0258 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.9409 -0.0112 1.1820 C 0 0 1 0 0 0 0 0 0 0 0 0\n -2.6088 -0.7533 0.0136 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.9964 -0.0324 -1.2078 C ... |
CHEMBL2104748::en2_A1:R;A3:R | CHEMBL2104748 | 2 | 3 | 15,587 | [
"\n RDKit 3D\n\n 39 40 0 0 0 0 0 0 0 0999 V2000\n -3.3878 -2.4666 -1.2430 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.4592 -1.6676 -0.3483 C 0 0 2 0 0 0 0 0 0 0 0 0\n -3.3194 -0.4753 0.4336 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.5220 0.8197 0.7149 C ... |
CHEMBL2104743::en1_A9:R | CHEMBL2104743 | 1 | 7 | 15,590 | [
"\n RDKit 3D\n\n 64 66 0 0 0 0 0 0 0 0999 V2000\n -7.0767 -3.6495 -1.4089 C 0 0 0 0 0 0 0 0 0 0 0 0\n -6.5388 -2.5195 -1.1711 O 0 0 0 0 0 0 0 0 0 0 0 0\n -6.5414 -1.7234 0.0540 C 0 0 0 0 0 0 0 0 0 0 0 0\n -7.0464 -2.3336 1.1722 C ... |
CHEMBL2104740::en0_A5:S;A10:S;A15:R;A20:S | CHEMBL2104740 | 0 | 5 | 15,597 | [
"\n RDKit 3D\n\n 38 37 0 0 0 0 0 0 0 0999 V2000\n 5.6573 -1.0547 -1.4360 O 0 0 0 0 0 0 0 0 0 0 0 0\n 4.9548 -0.5991 -0.7641 N 0 0 0 0 0 0 0 0 0 0 0 0\n 4.8829 0.7813 -0.6268 O 0 0 0 0 0 0 0 0 0 0 0 0\n 4.0669 -1.2304 -0.1360 O ... |
CHEMBL2104712::en0_A4:R;A7:R;A8:R;A11:R;A25:R;A28:S;A30:R;A33:S | CHEMBL2104712 | 0 | 1 | 15,602 | [
"\n RDKit 3D\n\n 70 74 0 0 0 0 0 0 0 0999 V2000\n -4.4671 2.3595 -2.5932 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.1549 1.2446 -1.5766 C 0 0 0 0 0 0 0 0 0 0 0 0\n -6.1757 0.9448 -1.8579 O 0 0 0 0 0 0 0 0 0 0 0 0\n -4.3953 1.2549 -0.4297 O ... |
CHEMBL2104740::en3_A5:R;A10:R;A15:R;A20:S | CHEMBL2104740 | 3 | 3 | 15,603 | [
"\n RDKit 3D\n\n 38 37 0 0 0 0 0 0 0 0999 V2000\n -4.6511 2.0236 1.6074 O 0 0 0 0 0 0 0 0 0 0 0 0\n -3.6339 1.3922 1.1507 N 0 0 0 0 0 0 0 0 0 0 0 0\n -2.4559 1.9145 1.1896 O 0 0 0 0 0 0 0 0 0 0 0 0\n -3.8243 0.5054 0.2726 O ... |
CHEMBL2104740::en2_A5:S;A10:R;A15:R;A20:S | CHEMBL2104740 | 2 | 5 | 15,606 | [
"\n RDKit 3D\n\n 38 37 0 0 0 0 0 0 0 0999 V2000\n 2.8429 3.5614 -0.3927 O 0 0 0 0 0 0 0 0 0 0 0 0\n 2.7708 2.2084 -0.3551 N 0 0 0 0 0 0 0 0 0 0 0 0\n 2.5544 1.7176 -1.2777 O 0 0 0 0 0 0 0 0 0 0 0 0\n 2.9955 1.7403 0.9003 O ... |
CHEMBL2104712::en1_A4:S;A7:R;A8:R;A11:R;A25:R;A28:S;A30:R;A33:S | CHEMBL2104712 | 1 | 2 | 15,611 | [
"\n RDKit 3D\n\n 70 74 0 0 0 0 0 0 0 0999 V2000\n -8.1482 1.8097 0.8826 C 0 0 0 0 0 0 0 0 0 0 0 0\n -7.3233 0.5084 0.2713 C 0 0 0 0 0 0 0 0 0 0 0 0\n -7.7271 -0.3833 0.0884 O 0 0 0 0 0 0 0 0 0 0 0 0\n -6.0184 1.1113 -0.1598 O ... |
CHEMBL2104712::en3_A4:S;A7:S;A8:R;A11:R;A25:R;A28:S;A30:R;A33:S | CHEMBL2104712 | 3 | 1 | 15,613 | [
"\n RDKit 3D\n\n 70 74 0 0 0 0 0 0 0 0999 V2000\n 7.2693 1.8120 2.0880 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.0320 1.7536 1.4874 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.1910 2.7382 1.8004 O 0 0 0 0 0 0 0 0 0 0 0 0\n 6.0693 1.0958 0.4432 O ... |
CHEMBL2104751::en1_A9:R;A17:S;A18:S;A24:R | CHEMBL2104751 | 1 | 1 | 15,614 | [
"\n RDKit 3D\n\n 48 52 0 0 0 0 0 0 0 0999 V2000\n 0.8434 5.2925 -0.0218 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.1330 3.7122 0.2272 O 0 0 0 0 0 0 0 0 0 0 0 0\n 0.1915 3.0745 -0.2037 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.9459 3.4205 -0.7696 C ... |
CHEMBL2104751::en0_A9:S;A17:S;A18:S;A24:R | CHEMBL2104751 | 0 | 1 | 15,615 | [
"\n RDKit 3D\n\n 48 52 0 0 0 0 0 0 0 0999 V2000\n -0.6813 5.0790 -0.5580 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.0469 3.7160 0.1084 O 0 0 0 0 0 0 0 0 0 0 0 0\n -0.6275 2.7402 -0.1579 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.7232 2.5382 -0.8793 C ... |
CHEMBL2104433::en3_A4:S;A8:S;A9:R;A11:R;A20:R;A29:R;A32:S;A35:S;A38:S;A41:R;A43:R;A45:R;A47:S;A50:S;A52:R;A57:S;A62:R;A67:S;A71:S;A73:S | CHEMBL2104433 | 3 | 1 | 15,616 | [
"\n RDKit 3D\n\n178179 0 0 0 0 0 0 0 0999 V2000\n 5.3584 2.7456 -2.4939 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.6305 2.7787 -1.4584 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.2892 2.9532 0.0191 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.7449 1.5857 0.4232 C ... |
CHEMBL2104743::en0_A9:S | CHEMBL2104743 | 0 | 8 | 15,617 | [
"\n RDKit 3D\n\n 64 66 0 0 0 0 0 0 0 0999 V2000\n -6.2181 -0.5342 -3.3132 C 0 0 0 0 0 0 0 0 0 0 0 0\n -6.0092 -0.4012 -1.8462 O 0 0 0 0 0 0 0 0 0 0 0 0\n -6.3947 -1.0911 -0.9117 C 0 0 0 0 0 0 0 0 0 0 0 0\n -6.8399 -2.3733 -1.2329 C ... |
CHEMBL2104642::en4_A2:S;A3:R;A5:R;A6:R;A8:R;A9:R;A11:S;A13:S;A18:S;A20:R;A26:S;A28:R;A33:R;A36:R;A38:S | CHEMBL2104642 | 4 | 4 | 15,625 | [
"\n RDKit 3D\n\n 79 81 0 0 0 0 0 0 0 0999 V2000\n -1.9465 -2.3309 -3.5552 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.1077 -2.3499 -2.0301 N 0 0 0 0 0 0 0 0 0 0 0 0\n -3.0464 -1.0997 -1.7245 C 0 0 2 0 0 0 0 0 0 0 0 0\n -2.9030 -0.8732 -0.2093 C ... |
CHEMBL2104756::en0_A3:S;A12:R;A28:S;A30:R | CHEMBL2104756 | 0 | 1 | 15,629 | [
"\n RDKit 3D\n\n 54 57 0 0 0 0 0 0 0 0999 V2000\n -3.0957 -3.3438 1.4828 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.3980 -2.5599 0.6049 N 0 0 0 0 0 0 0 0 0 0 0 0\n -3.1712 -2.8174 -0.7520 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.9113 -1.0241 0.9147 C ... |
CHEMBL2104433::en0_A4:S;A8:S;A9:R;A11:S;A20:R;A29:R;A32:S;A35:S;A38:S;A41:S;A43:R;A45:S;A47:R;A50:R;A52:S;A57:R;A62:R;A67:R;A71:R;A73:R | CHEMBL2104433 | 0 | 1 | 15,630 | [
"\n RDKit 3D\n\n178179 0 0 0 0 0 0 0 0999 V2000\n 4.9231 5.0172 4.3590 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.2644 3.3271 4.2867 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.4955 2.9291 3.1319 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.0494 3.3740 1.7580 C ... |
CHEMBL2104724::en2_A4:S;A6:R;A10:R;A11:S;A24:R;A26:S | CHEMBL2104724 | 2 | 3 | 15,631 | [
"\n RDKit 3D\n\n 61 62 0 0 0 0 0 0 0 0999 V2000\n 4.3109 3.4492 -0.2619 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.1940 2.1858 -0.9015 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.3450 1.3085 -1.5164 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.5057 0.5575 -0.5248 C ... |
CHEMBL2104756::en1_A3:R;A12:R;A28:S;A30:R | CHEMBL2104756 | 1 | 1 | 15,634 | [
"\n RDKit 3D\n\n 54 57 0 0 0 0 0 0 0 0999 V2000\n -3.8335 -2.9085 0.2519 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.5603 -1.6941 0.0773 N 0 0 0 0 0 0 0 0 0 0 0 0\n -4.2968 -1.1007 -1.1004 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.0086 -1.1846 0.0095 C ... |
CHEMBL2104724::en4_A4:S;A6:S;A10:S;A11:S;A24:R;A26:S | CHEMBL2104724 | 4 | 2 | 15,635 | [
"\n RDKit 3D\n\n 61 62 0 0 0 0 0 0 0 0999 V2000\n 7.4776 1.1379 2.3522 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.8450 -0.0891 1.5933 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.9618 0.7757 0.5439 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.7940 1.3898 1.1445 C ... |
CHEMBL2104696::en1_A5:R;A8:R | CHEMBL2104696 | 1 | 5 | 15,637 | [
"\n RDKit 3D\n\n 57 59 0 0 0 0 0 0 0 0999 V2000\n 5.6102 2.5554 0.7048 N 0 0 0 0 0 0 0 0 0 0 0 0\n 6.3480 1.5826 0.0414 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.1005 2.1917 -1.0884 N 0 0 0 0 0 0 0 0 0 0 0 0\n 6.4915 0.4140 0.2674 N ... |
CHEMBL2104756::en2_A3:S;A12:S;A28:S;A30:R | CHEMBL2104756 | 2 | 1 | 15,642 | [
"\n RDKit 3D\n\n 54 57 0 0 0 0 0 0 0 0999 V2000\n -5.0566 -1.5060 -0.7535 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.5293 -1.6163 -0.8118 N 0 0 0 0 0 0 0 0 0 0 0 0\n -2.9713 -2.6463 -1.3321 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.7681 -1.0216 0.4206 C ... |
CHEMBL2104756::en3_A3:R;A12:S;A28:S;A30:R | CHEMBL2104756 | 3 | 1 | 15,643 | [
"\n RDKit 3D\n\n 54 57 0 0 0 0 0 0 0 0999 V2000\n -3.8606 -2.1039 -0.3897 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.1955 -1.5198 -1.3613 N 0 0 0 0 0 0 0 0 0 0 0 0\n -3.9619 -1.3968 -2.5723 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.6992 0.0148 -1.0040 C ... |
CHEMBL2104740::en4_A5:S;A10:S;A15:S;A20:S | CHEMBL2104740 | 4 | 5 | 15,644 | [
"\n RDKit 3D\n\n 38 37 0 0 0 0 0 0 0 0999 V2000\n -3.5588 3.4629 0.6261 O 0 0 0 0 0 0 0 0 0 0 0 0\n -3.6186 2.1148 0.8644 N 0 0 0 0 0 0 0 0 0 0 0 0\n -4.5428 1.6451 0.8701 O 0 0 0 0 0 0 0 0 0 0 0 0\n -2.2383 1.6080 1.0365 O ... |
CHEMBL2104744::en0_A4:R;A10:R;A11:R;A20:R;A21:R;A22:R;A25:S | CHEMBL2104744 | 0 | 1 | 15,649 | [
"\n RDKit 3D\n\n 59 62 0 0 0 0 0 0 0 0999 V2000\n 1.6271 -0.1180 3.1908 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.3774 0.0711 1.9968 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.5341 0.6931 1.8911 O 0 0 0 0 0 0 0 0 0 0 0 0\n 1.6699 0.0645 0.9509 O ... |
CHEMBL2104433::en4_A4:R;A8:R;A9:S;A11:S;A20:S;A29:R;A32:R;A35:R;A38:S;A41:S;A43:S;A45:S;A47:S;A50:R;A52:S;A57:R;A62:R;A67:R;A71:R;A73:S | CHEMBL2104433 | 4 | 1 | 15,650 | [
"\n RDKit 3D\n\n178179 0 0 0 0 0 0 0 0999 V2000\n 10.0888 -4.0281 1.5512 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.8097 -2.7556 1.8257 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.4605 -2.3342 2.4481 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.4119 -2.8458 1.5323 C ... |
CHEMBL2104845::en0_A8:R | CHEMBL2104845 | 0 | 3 | 15,651 | [
"\n RDKit 3D\n\n 50 53 0 0 0 0 0 0 0 0999 V2000\n 6.8574 1.5652 -1.1033 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.5034 0.9496 -1.0185 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.8601 0.9728 -2.2139 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.6067 0.5714 -2.2760 C ... |
CHEMBL2104751::en2_A9:S;A17:R;A18:S;A24:R | CHEMBL2104751 | 2 | 1 | 15,654 | [
"\n RDKit 3D\n\n 48 52 0 0 0 0 0 0 0 0999 V2000\n 3.3462 4.0721 0.2015 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.9508 2.5679 0.4841 O 0 0 0 0 0 0 0 0 0 0 0 0\n 1.6512 2.5450 0.2501 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.7869 3.4683 -0.0964 C ... |
CHEMBL2104845::en1_A8:S | CHEMBL2104845 | 1 | 3 | 15,655 | [
"\n RDKit 3D\n\n 50 53 0 0 0 0 0 0 0 0999 V2000\n 6.1177 -1.7949 0.3356 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.8797 -1.2881 0.4162 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.5804 -0.2015 1.4679 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.4698 0.4634 1.4929 C ... |
CHEMBL2104756::en4_A3:S;A12:R;A28:R;A30:R | CHEMBL2104756 | 4 | 1 | 15,658 | [
"\n RDKit 3D\n\n 54 57 0 0 0 0 0 0 0 0999 V2000\n -5.2805 -1.8816 0.9102 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.8056 -2.1059 0.5892 N 0 0 0 0 0 0 0 0 0 0 0 0\n -3.6417 -2.5139 -0.7174 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.0174 -0.6624 0.7867 C ... |
CHEMBL2104740::en1_A5:R;A10:S;A15:R;A20:S | CHEMBL2104740 | 1 | 5 | 15,659 | [
"\n RDKit 3D\n\n 38 37 0 0 0 0 0 0 0 0999 V2000\n -2.5144 -1.5513 3.4542 O 0 0 0 0 0 0 0 0 0 0 0 0\n -1.7826 -1.0149 2.9144 N 0 0 0 0 0 0 0 0 0 0 0 0\n -0.5755 -0.7273 2.7616 O 0 0 0 0 0 0 0 0 0 0 0 0\n -2.4328 0.1133 2.1990 O ... |
CHEMBL2104744::en3_A4:S;A10:S;A11:R;A20:R;A21:R;A22:R;A25:S | CHEMBL2104744 | 3 | 1 | 15,664 | [
"\n RDKit 3D\n\n 59 62 0 0 0 0 0 0 0 0999 V2000\n 5.2188 -0.7339 1.8911 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.0670 -0.2231 1.5079 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.4760 0.8054 2.1357 O 0 0 0 0 0 0 0 0 0 0 0 0\n 3.8920 -0.4239 0.2525 O ... |
CHEMBL2104765::en1_A1:R;A5:R;A9:R;A10:S;A23:S | CHEMBL2104765 | 1 | 1 | 15,665 | [
"\n RDKit 3D\n\n 55 58 0 0 0 0 0 0 0 0999 V2000\n 4.6001 1.8799 -1.2924 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.6533 0.6453 -1.6485 C 0 0 1 0 0 0 0 0 0 0 0 0\n 4.2783 -0.3916 -1.9028 O 0 0 0 0 0 0 0 0 0 0 0 0\n 2.6060 0.8365 -0.6376 C ... |
CHEMBL2104696::en0_A5:S;A8:S | CHEMBL2104696 | 0 | 6 | 15,666 | [
"\n RDKit 3D\n\n 57 59 0 0 0 0 0 0 0 0999 V2000\n 6.7786 -0.1640 -1.3591 N 0 0 0 0 0 0 0 0 0 0 0 0\n 6.7102 -1.1746 -0.2946 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.4551 -2.1374 -0.1009 N 0 0 0 0 0 0 0 0 0 0 0 0\n 5.8774 -0.7615 0.6644 N ... |
CHEMBL2104433::en1_A4:S;A8:R;A9:R;A11:R;A20:S;A29:R;A32:S;A35:S;A38:S;A41:S;A43:S;A45:S;A47:S;A50:R;A52:S;A57:R;A62:S;A67:R;A71:S;A73:R | CHEMBL2104433 | 1 | 1 | 15,672 | [
"\n RDKit 3D\n\n178179 0 0 0 0 0 0 0 0999 V2000\n 6.2544 -6.3070 1.2313 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.8422 -5.3550 2.2030 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.9234 -3.8016 1.4577 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.6234 -3.3027 1.0911 C ... |
CHEMBL2104765::en3_A1:R;A5:S;A9:R;A10:S;A23:S | CHEMBL2104765 | 3 | 1 | 15,673 | [
"\n RDKit 3D\n\n 55 58 0 0 0 0 0 0 0 0999 V2000\n -5.3383 -1.6596 1.7681 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.7122 -0.8574 0.8511 C 0 0 1 0 0 0 0 0 0 0 0 0\n -4.7680 0.6839 1.3307 O 0 0 0 0 0 0 0 0 0 0 0 0\n -3.1585 -1.0501 0.4390 C ... |
CHEMBL2104765::en0_A1:S;A5:R;A9:R;A10:S;A23:S | CHEMBL2104765 | 0 | 1 | 15,674 | [
"\n RDKit 3D\n\n 55 58 0 0 0 0 0 0 0 0999 V2000\n -4.8936 0.9812 -1.6753 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.8679 0.0758 -0.2110 C 0 0 2 0 0 0 0 0 0 0 0 0\n -4.9681 1.1994 0.8526 O 0 0 0 0 0 0 0 0 0 0 0 0\n -3.5217 -0.6480 -0.0984 C ... |
CHEMBL2104744::en1_A4:S;A10:R;A11:R;A20:R;A21:R;A22:R;A25:S | CHEMBL2104744 | 1 | 1 | 15,675 | [
"\n RDKit 3D\n\n 59 62 0 0 0 0 0 0 0 0999 V2000\n -5.3612 2.0994 -1.0855 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.4094 0.6879 -1.2049 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.5685 0.0722 -2.0575 O 0 0 0 0 0 0 0 0 0 0 0 0\n -3.2847 0.8411 -0.3431 O ... |
CHEMBL2104744::en2_A4:R;A10:S;A11:R;A20:R;A21:R;A22:R;A25:S | CHEMBL2104744 | 2 | 1 | 15,676 | [
"\n RDKit 3D\n\n 59 62 0 0 0 0 0 0 0 0999 V2000\n -2.2905 3.6324 -1.2132 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.8754 2.1881 -0.6059 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.0292 2.2825 -0.4182 O 0 0 0 0 0 0 0 0 0 0 0 0\n -1.8801 1.3912 -0.4102 O ... |
CHEMBL2104751::en3_A9:R;A17:R;A18:S;A24:R | CHEMBL2104751 | 3 | 1 | 15,677 | [
"\n RDKit 3D\n\n 48 52 0 0 0 0 0 0 0 0999 V2000\n -1.1494 5.3141 -0.2216 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.3438 3.9265 0.0870 O 0 0 0 0 0 0 0 0 0 0 0 0\n -0.8877 2.9606 -0.2689 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.0935 2.7797 -0.7941 C ... |
CHEMBL2104744::en4_A4:R;A10:R;A11:S;A20:R;A21:R;A22:R;A25:S | CHEMBL2104744 | 4 | 1 | 15,678 | [
"\n RDKit 3D\n\n 59 62 0 0 0 0 0 0 0 0999 V2000\n 4.6672 -0.8544 2.3926 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.1062 -0.9640 1.1381 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.3609 -1.4981 0.2224 O 0 0 0 0 0 0 0 0 0 0 0 0\n 3.3723 0.2462 1.0890 O ... |
CHEMBL2104765::en2_A1:S;A5:S;A9:R;A10:S;A23:S | CHEMBL2104765 | 2 | 1 | 15,679 | [
"\n RDKit 3D\n\n 55 58 0 0 0 0 0 0 0 0999 V2000\n -5.9076 -0.5046 -0.4327 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.6779 0.3261 -0.2830 C 0 0 2 0 0 0 0 0 0 0 0 0\n -4.8996 1.5992 -1.1826 O 0 0 0 0 0 0 0 0 0 0 0 0\n -3.2625 -0.1878 -0.7128 C ... |
CHEMBL2104765::en4_A1:S;A5:R;A9:S;A10:S;A23:S | CHEMBL2104765 | 4 | 1 | 15,680 | [
"\n RDKit 3D\n\n 55 58 0 0 0 0 0 0 0 0999 V2000\n -4.7997 -2.5490 -0.0130 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.3770 -2.2136 0.6295 C 0 0 2 0 0 0 0 0 0 0 0 0\n -3.5195 -1.2202 1.7862 O 0 0 0 0 0 0 0 0 0 0 0 0\n -2.5458 -1.3146 -0.5285 C ... |
CHEMBL2104885::en1_A3:R;A25:S | CHEMBL2104885 | 1 | 2 | 15,681 | [
"\n RDKit 3D\n\n 48 52 0 0 0 0 0 0 0 0999 V2000\n 0.7144 -3.6908 -0.1417 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.4422 -2.5018 -0.2523 N 0 0 0 0 0 0 0 0 0 0 0 0\n -0.7466 -1.9569 0.4485 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.2109 -0.6693 -0.0854 C ... |
CHEMBL2104862::en1_A1:R | CHEMBL2104862 | 1 | 2 | 15,683 | [
"\n RDKit 3D\n\n 61 64 0 0 0 0 0 0 0 0999 V2000\n 1.6993 0.9558 -1.1052 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.7940 -0.0552 -0.1489 C 0 0 1 0 0 0 0 0 0 0 0 0\n 1.3541 0.1068 1.2816 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.7548 -0.5387 1.3478 N ... |
CHEMBL2104854::en0_A18:S;A25:S | CHEMBL2104854 | 0 | 2 | 15,685 | [
"\n RDKit 3D\n\n 55 59 0 0 0 0 0 0 0 0999 V2000\n 7.4529 0.6132 1.4602 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.3773 -0.9555 0.9075 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.4989 -0.6487 -0.2860 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.0496 -0.6889 -1.5915 C ... |
CHEMBL2104712::en4_A4:R;A7:R;A8:S;A11:R;A25:R;A28:S;A30:R;A33:S | CHEMBL2104712 | 4 | 1 | 15,687 | [
"\n RDKit 3D\n\n 70 74 0 0 0 0 0 0 0 0999 V2000\n -7.3480 1.0488 2.3690 C 0 0 0 0 0 0 0 0 0 0 0 0\n -6.8153 -0.0099 1.3191 C 0 0 0 0 0 0 0 0 0 0 0 0\n -7.4893 -0.1235 0.3960 O 0 0 0 0 0 0 0 0 0 0 0 0\n -5.4234 -0.1906 1.4545 O ... |
CHEMBL2104854::en1_A18:R;A25:S | CHEMBL2104854 | 1 | 1 | 15,688 | [
"\n RDKit 3D\n\n 55 59 0 0 0 0 0 0 0 0999 V2000\n 7.3931 0.0765 -2.0516 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.2692 -0.7606 -0.5747 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.3572 0.2730 0.2520 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.8664 1.0269 1.3008 C ... |
CHEMBL2104885::en2_A3:S;A25:R | CHEMBL2104885 | 2 | 2 | 15,689 | [
"\n RDKit 3D\n\n 48 52 0 0 0 0 0 0 0 0999 V2000\n -0.9238 -2.0933 -2.2205 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.5127 -2.2376 -0.7024 N 0 0 0 0 0 0 0 0 0 0 0 0\n 0.7898 -1.4115 -0.4446 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.9444 0.0457 -0.8381 C ... |
CHEMBL2104851::en0_A4:S;A5:S;A14:R;A19:R | CHEMBL2104851 | 0 | 1 | 15,691 | [
"\n RDKit 3D\n\n 42 46 0 0 0 0 0 0 0 0999 V2000\n -3.9813 -1.5666 -0.3333 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.4620 -1.4790 0.1023 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.8757 -1.5385 1.2582 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.3673 -1.2868 1.6190 C ... |
CHEMBL2104854::en3_A18:R;A25:R | CHEMBL2104854 | 3 | 2 | 15,692 | [
"\n RDKit 3D\n\n 55 59 0 0 0 0 0 0 0 0999 V2000\n 7.4053 0.6245 -1.6169 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.2677 0.7320 -0.0305 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.3214 -0.0220 0.5571 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.7982 -1.1540 1.3025 C ... |
CHEMBL2104851::en1_A4:R;A5:S;A14:R;A19:R | CHEMBL2104851 | 1 | 1 | 15,694 | [
"\n RDKit 3D\n\n 42 46 0 0 0 0 0 0 0 0999 V2000\n 2.9348 2.8142 0.4305 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.6346 2.0590 0.5005 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.7087 2.6588 1.3465 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.5917 2.0342 1.3827 C ... |
CHEMBL2104885::en0_A3:S;A25:S | CHEMBL2104885 | 0 | 2 | 15,695 | [
"\n RDKit 3D\n\n 48 52 0 0 0 0 0 0 0 0999 V2000\n 0.5663 3.2447 -1.2312 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.3928 1.6367 -0.9701 N 0 0 0 0 0 0 0 0 0 0 0 0\n -0.7891 1.5487 -0.2442 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.1567 0.1018 -0.6275 C ... |
CHEMBL2104854::en2_A18:S;A25:R | CHEMBL2104854 | 2 | 2 | 15,697 | [
"\n RDKit 3D\n\n 55 59 0 0 0 0 0 0 0 0999 V2000\n 7.3471 1.1629 -0.2641 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.0939 -0.4745 0.2281 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.9514 -0.7486 -0.5705 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.1735 -1.6036 -1.6811 C ... |
CHEMBL2104862::en0_A1:S | CHEMBL2104862 | 0 | 3 | 15,699 | [
"\n RDKit 3D\n\n 61 64 0 0 0 0 0 0 0 0999 V2000\n 1.1215 1.5824 -1.6596 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.9900 0.4795 -0.3451 C 0 0 2 0 0 0 0 0 0 0 0 0\n 1.9903 -0.4928 -0.3629 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.3181 -0.1525 0.2988 N ... |
CHEMBL2104712::en2_A4:R;A7:S;A8:R;A11:R;A25:R;A28:S;A30:R;A33:S | CHEMBL2104712 | 2 | 2 | 15,702 | [
"\n RDKit 3D\n\n 70 74 0 0 0 0 0 0 0 0999 V2000\n -6.4881 1.7655 -2.9037 C 0 0 0 0 0 0 0 0 0 0 0 0\n -6.5020 0.7853 -1.5149 C 0 0 0 0 0 0 0 0 0 0 0 0\n -7.4028 0.3041 -1.2134 O 0 0 0 0 0 0 0 0 0 0 0 0\n -5.3076 1.1626 -0.7651 O ... |
CHEMBL2104642::en2_A2:R;A3:R;A5:S;A6:R;A8:S;A9:R;A11:R;A13:S;A18:R;A20:S;A26:R;A28:R;A33:R;A36:R;A38:R | CHEMBL2104642 | 2 | 3 | 15,704 | [
"\n RDKit 3D\n\n 79 81 0 0 0 0 0 0 0 0999 V2000\n -2.4534 -0.8429 -3.3455 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.1266 -0.3413 -1.9942 N 0 0 0 0 0 0 0 0 0 0 0 0\n -3.3063 0.2381 -1.2811 C 0 0 1 0 0 0 0 0 0 0 0 0\n -2.9880 0.0410 0.2240 C ... |
CHEMBL2104885::en3_A3:R;A25:R | CHEMBL2104885 | 3 | 3 | 15,707 | [
"\n RDKit 3D\n\n 48 52 0 0 0 0 0 0 0 0999 V2000\n -0.7878 3.6578 0.2202 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.3791 2.1909 0.9413 N 0 0 0 0 0 0 0 0 0 0 0 0\n 0.9716 1.9335 0.6242 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.2271 1.4784 -0.8452 C ... |
CHEMBL2104886::en0_A13:R;A17:R;A22:S | CHEMBL2104886 | 0 | 2 | 15,710 | [
"\n RDKit 3D\n\n 48 50 0 0 0 0 0 0 0 0999 V2000\n 1.6122 -0.9613 -0.6820 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.9936 0.0960 0.2617 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.0149 0.0173 1.7704 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.2568 0.9797 -0.1542 O ... |
CHEMBL2104801::en0_A3:S;A7:R;A8:R;A22:R;A24:R;A27:S | CHEMBL2104801 | 0 | 1 | 15,712 | [
"\n RDKit 3D\n\n 67 71 0 0 0 0 0 0 0 0999 V2000\n -6.6375 1.4806 1.7097 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.8289 -0.0164 1.6268 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.6664 -0.6086 2.5119 O 0 0 0 0 0 0 0 0 0 0 0 0\n -5.1418 -0.0843 0.2285 C ... |
CHEMBL2104801::en1_A3:R;A7:R;A8:R;A22:R;A24:R;A27:S | CHEMBL2104801 | 1 | 1 | 15,713 | [
"\n RDKit 3D\n\n 67 71 0 0 0 0 0 0 0 0999 V2000\n 6.1230 -1.0762 1.9217 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.0050 -1.2712 0.5349 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.6587 -1.7810 -0.2117 O 0 0 0 0 0 0 0 0 0 0 0 0\n 5.1059 -0.0798 0.0028 C ... |
CHEMBL2104642::en1_A2:R;A3:R;A5:R;A6:R;A8:R;A9:S;A11:R;A13:S;A18:S;A20:R;A26:R;A28:R;A33:R;A36:R;A38:R | CHEMBL2104642 | 1 | 4 | 15,714 | [
"\n RDKit 3D\n\n 79 81 0 0 0 0 0 0 0 0999 V2000\n 1.7532 1.6122 -2.7574 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.7234 0.6806 -1.4055 N 0 0 0 0 0 0 0 0 0 0 0 0\n 2.5905 1.4078 -0.3450 C 0 0 1 0 0 0 0 0 0 0 0 0\n 2.0714 0.8668 0.9830 C ... |
CHEMBL2104423::en1_A2:S;A6:S;A8:S;A9:S;A11:R;A13:R;A17:R;A20:R;A22:R;A25:R;A27:S;A30:R;A32:S;A35:R;A39:S;A44:S;A47:S;A49:S;A52:S | CHEMBL2104423 | 1 | 8 | 15,718 | [
"\n RDKit 3D\n\n126130 0 0 0 0 0 0 0 0999 V2000\n -7.0095 3.6666 0.2997 C 0 0 0 0 0 0 0 0 0 0 0 0\n -6.0721 2.2632 0.0229 C 0 0 0 0 0 0 0 0 0 0 0 0\n -6.8058 1.5043 -0.8778 C 0 0 2 0 0 0 0 0 0 0 0 0\n -7.8829 0.8001 -0.1747 C ... |
CHEMBL2104886::en2_A13:R;A17:S;A22:S | CHEMBL2104886 | 2 | 2 | 15,726 | [
"\n RDKit 3D\n\n 48 50 0 0 0 0 0 0 0 0999 V2000\n -2.7555 -0.7504 1.2320 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.5323 -0.2724 -0.0352 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.8711 -1.0253 -1.1673 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.1363 1.1081 -0.0690 O ... |
CHEMBL2104642::en0_A2:S;A3:R;A5:R;A6:S;A8:S;A9:R;A11:S;A13:R;A18:S;A20:R;A26:R;A28:R;A33:R;A36:S;A38:S | CHEMBL2104642 | 0 | 4 | 15,728 | [
"\n RDKit 3D\n\n 79 81 0 0 0 0 0 0 0 0999 V2000\n -3.9724 1.5827 -2.4588 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.5643 1.8847 -1.0270 N 0 0 0 0 0 0 0 0 0 0 0 0\n -2.3713 1.4907 -0.4062 C 0 0 2 0 0 0 0 0 0 0 0 0\n -2.5932 0.0074 0.0341 C ... |
CHEMBL2104886::en3_A13:S;A17:S;A22:S | CHEMBL2104886 | 3 | 2 | 15,732 | [
"\n RDKit 3D\n\n 48 50 0 0 0 0 0 0 0 0999 V2000\n 1.9755 -0.9571 -0.5684 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.8001 0.3551 -0.4068 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.6702 1.0228 1.0412 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.9184 1.2565 -1.1321 O ... |
CHEMBL2104886::en1_A13:S;A17:R;A22:S | CHEMBL2104886 | 1 | 3 | 15,734 | [
"\n RDKit 3D\n\n 48 50 0 0 0 0 0 0 0 0999 V2000\n 3.1385 0.2235 2.1943 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.5150 0.7961 1.1796 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.1630 2.4068 0.9463 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.5495 0.2056 -0.0521 O ... |
CHEMBL2104801::en2_A3:S;A7:S;A8:R;A22:R;A24:R;A27:S | CHEMBL2104801 | 2 | 1 | 15,737 | [
"\n RDKit 3D\n\n 67 71 0 0 0 0 0 0 0 0999 V2000\n -4.9056 -2.6767 -0.0081 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.5153 -1.6606 0.6433 C 0 0 0 0 0 0 0 0 0 0 0 0\n -6.1791 -1.5245 1.6285 O 0 0 0 0 0 0 0 0 0 0 0 0\n -5.2766 -0.1120 -0.0503 C ... |
CHEMBL2104801::en3_A3:R;A7:S;A8:R;A22:R;A24:R;A27:S | CHEMBL2104801 | 3 | 1 | 15,738 | [
"\n RDKit 3D\n\n 67 71 0 0 0 0 0 0 0 0999 V2000\n -6.5775 0.3345 2.0175 C 0 0 0 0 0 0 0 0 0 0 0 0\n -6.2511 0.1947 0.6349 C 0 0 0 0 0 0 0 0 0 0 0 0\n -6.8415 1.1422 -0.0954 O 0 0 0 0 0 0 0 0 0 0 0 0\n -5.0359 -0.5559 0.0999 C ... |
CHEMBL2104642::en3_A2:R;A3:R;A5:S;A6:S;A8:S;A9:S;A11:S;A13:R;A18:S;A20:R;A26:S;A28:S;A33:R;A36:R;A38:S | CHEMBL2104642 | 3 | 3 | 15,739 | [
"\n RDKit 3D\n\n 79 81 0 0 0 0 0 0 0 0999 V2000\n -4.1598 0.2377 -2.3684 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.5731 -0.1448 -0.9140 N 0 0 0 0 0 0 0 0 0 0 0 0\n -3.8305 0.6854 0.1792 C 0 0 1 0 0 0 0 0 0 0 0 0\n -2.3686 -0.0250 0.4259 C ... |
CHEMBL2104849::en0_A1:R;A15:R;A16:S;A19:R;A21:R;A24:S | CHEMBL2104849 | 0 | 1 | 15,742 | [
"\n RDKit 3D\n\n 65 69 0 0 0 0 0 0 0 0999 V2000\n 0.7581 1.7211 -0.7496 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.4093 0.4255 0.3330 C 0 0 2 0 0 0 0 0 0 0 0 0\n 1.1458 0.8547 1.6847 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.7455 0.8314 1.5388 C ... |
CHEMBL2104849::en1_A1:S;A15:R;A16:S;A19:R;A21:R;A24:S | CHEMBL2104849 | 1 | 1 | 15,743 | [
"\n RDKit 3D\n\n 65 69 0 0 0 0 0 0 0 0999 V2000\n 0.9436 -1.7839 0.7184 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.4122 -0.5786 0.7050 C 0 0 1 0 0 0 0 0 0 0 0 0\n 0.7839 0.4718 1.9517 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.3785 0.5425 2.1681 C ... |
CHEMBL2104879::en1_A9:S;A10:S;A13:S;A22:R;A25:S | CHEMBL2104879 | 1 | 3 | 15,744 | [
"\n RDKit 3D\n\n 55 56 0 0 0 0 0 0 0 0999 V2000\n 5.5884 3.5327 1.7502 O 0 0 0 0 0 0 0 0 0 0 0 0\n 5.9685 3.2193 0.6959 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.8675 4.4407 -0.1868 O 0 0 0 0 0 0 0 0 0 0 0 0\n 6.6417 2.1578 0.0384 C ... |
CHEMBL2104849::en3_A1:S;A15:S;A16:S;A19:R;A21:R;A24:S | CHEMBL2104849 | 3 | 1 | 15,747 | [
"\n RDKit 3D\n\n 65 69 0 0 0 0 0 0 0 0999 V2000\n 0.4022 0.4492 -2.6662 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.3354 -0.4407 -1.1971 C 0 0 1 0 0 0 0 0 0 0 0 0\n 0.9785 -1.6385 -1.3154 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.5783 -1.6547 -1.4656 C ... |
CHEMBL2104801::en4_A3:S;A7:R;A8:S;A22:R;A24:R;A27:S | CHEMBL2104801 | 4 | 1 | 15,748 | [
"\n RDKit 3D\n\n 67 71 0 0 0 0 0 0 0 0999 V2000\n -0.8339 -3.3561 2.7237 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.1892 -4.6687 1.9937 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.8557 -5.3577 1.5924 O 0 0 0 0 0 0 0 0 0 0 0 0\n 1.4266 -4.5402 1.6728 C ... |
CHEMBL2104879::en2_A9:R;A10:R;A13:S;A22:R;A25:S | CHEMBL2104879 | 2 | 3 | 15,749 | [
"\n RDKit 3D\n\n 55 56 0 0 0 0 0 0 0 0999 V2000\n -5.8679 -1.7038 3.9220 O 0 0 0 0 0 0 0 0 0 0 0 0\n -5.5733 -2.9089 3.4049 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.0906 -3.8101 3.9799 O 0 0 0 0 0 0 0 0 0 0 0 0\n -5.6295 -2.9024 1.9096 C ... |
CHEMBL2104879::en0_A9:R;A10:S;A13:S;A22:R;A25:S | CHEMBL2104879 | 0 | 4 | 15,752 | [
"\n RDKit 3D\n\n 55 56 0 0 0 0 0 0 0 0999 V2000\n 1.1911 2.4944 -0.9340 O 0 0 0 0 0 0 0 0 0 0 0 0\n 2.2268 2.5818 -0.1472 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.1545 2.9663 1.1744 O 0 0 0 0 0 0 0 0 0 0 0 0\n 3.7381 3.0327 -0.6518 C ... |
CHEMBL2104849::en2_A1:R;A15:S;A16:S;A19:R;A21:R;A24:S | CHEMBL2104849 | 2 | 1 | 15,756 | [
"\n RDKit 3D\n\n 65 69 0 0 0 0 0 0 0 0999 V2000\n 0.1762 1.6187 1.8642 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.3097 0.1629 1.0852 C 0 0 2 0 0 0 0 0 0 0 0 0\n 1.2314 -0.6842 1.7301 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.7598 -0.2593 1.8755 C ... |
CHEMBL2104888::en3_A3:S;A11:R;A17:S;A19:R | CHEMBL2104888 | 3 | 6 | 15,757 | [
"\n RDKit 3D\n\n 56 59 0 0 0 0 0 0 0 0999 V2000\n 0.1923 -0.6877 1.4650 O 0 0 0 0 0 0 0 0 0 0 0 0\n 1.0264 -0.7439 0.6096 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.5738 -0.3863 -0.6551 N 0 0 0 0 0 0 0 0 0 0 0 0\n -0.7485 -0.1229 -0.8733 C ... |
CHEMBL2104849::en4_A1:R;A15:R;A16:R;A19:R;A21:R;A24:S | CHEMBL2104849 | 4 | 1 | 15,763 | [
"\n RDKit 3D\n\n 65 69 0 0 0 0 0 0 0 0999 V2000\n 0.7124 2.0069 -0.4664 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.3199 0.5317 0.3503 C 0 0 2 0 0 0 0 0 0 0 0 0\n 1.0065 0.6836 1.7398 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.6093 0.7195 1.6494 C ... |
CHEMBL2104879::en3_A9:S;A10:R;A13:S;A22:R;A25:S | CHEMBL2104879 | 3 | 4 | 15,764 | [
"\n RDKit 3D\n\n 55 56 0 0 0 0 0 0 0 0999 V2000\n -4.5038 1.6185 1.6263 O 0 0 0 0 0 0 0 0 0 0 0 0\n -4.9385 0.3383 1.7016 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.4563 -0.4720 2.4294 O 0 0 0 0 0 0 0 0 0 0 0 0\n -6.0765 0.1742 0.9260 C ... |
CHEMBL2104888::en1_A3:S;A11:S;A17:S;A19:R | CHEMBL2104888 | 1 | 3 | 15,768 | [
"\n RDKit 3D\n\n 56 59 0 0 0 0 0 0 0 0999 V2000\n 0.6065 1.1704 1.9119 O 0 0 0 0 0 0 0 0 0 0 0 0\n 1.1913 0.3407 1.0999 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.5007 0.0112 0.0863 N 0 0 0 0 0 0 0 0 0 0 0 0\n -0.7972 0.3255 -0.1439 C ... |
CHEMBL2104946::en0_A2:S;A18:R;A21:S | CHEMBL2104946 | 0 | 1 | 15,771 | [
"\n RDKit 3D\n\n 46 50 0 0 0 0 0 0 0 0999 V2000\n -3.2217 -2.3819 0.9895 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.3224 -1.3093 1.3288 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.7439 -0.4159 0.0466 C 0 0 2 0 0 0 0 0 0 0 0 0\n -2.7838 0.1250 -0.8264 C ... |
CHEMBL2104886::en4_A13:R;A17:R;A22:R | CHEMBL2104886 | 4 | 2 | 15,772 | [
"\n RDKit 3D\n\n 48 50 0 0 0 0 0 0 0 0999 V2000\n 1.8082 1.6962 0.8736 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.0659 0.3470 -0.0234 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.7549 -0.7911 0.6148 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.5128 0.5052 -0.5415 O ... |
CHEMBL2104786::en2_A5:S;A29:S | CHEMBL2104786 | 2 | 16 | 15,774 | [
"\n RDKit 3D\n\n 78 77 0 0 0 0 0 0 0 0999 V2000\n -8.4110 0.9316 1.6900 C 0 0 0 0 0 0 0 0 0 0 0 0\n -8.5203 -0.5949 1.0668 C 0 0 0 0 0 0 0 0 0 0 0 0\n -9.9940 -0.6348 0.8742 C 0 0 0 0 0 0 0 0 0 0 0 0\n -7.7778 -1.5609 1.8804 C ... |
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