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 |
|---|---|---|---|---|---|
CHEMBL1009::en0_A1:R | CHEMBL1009 | 0 | 1 | 0 | [
"\n RDKit 3D\n\n 25 25 0 0 0 0 0 0 0 0999 V2000\n -3.6524 -0.7408 0.5985 N 0 0 0 0 0 0 0 0 0 0 0 0\n -2.1969 -0.9312 0.2257 C 0 0 2 0 0 0 0 0 0 0 0 0\n -1.2773 0.0721 1.1753 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.2369 0.0727 0.7191 C ... |
CHEMBL1009::en1_A1:S | CHEMBL1009 | 1 | 2 | 1 | [
"\n RDKit 3D\n\n 25 25 0 0 0 0 0 0 0 0999 V2000\n -1.9324 -1.0539 -1.8956 N 0 0 0 0 0 0 0 0 0 0 0 0\n -2.3247 -0.8740 -0.4842 C 0 0 1 0 0 0 0 0 0 0 0 0\n -1.4576 -1.2687 0.7100 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.0077 -0.7320 0.7550 C ... |
CHEMBL1059::en0_A4:S | CHEMBL1059 | 0 | 2 | 3 | [
"\n RDKit 3D\n\n 28 27 0 0 0 0 0 0 0 0999 V2000\n -2.7264 -1.2767 0.2851 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.1325 -0.0441 0.5764 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.3938 1.0067 -0.6731 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.5426 0.1787 0.9955 C ... |
CHEMBL100259::en3_A5:S;A7:S;A10:R;A12:S | CHEMBL100259 | 3 | 1 | 5 | [
"\n RDKit 3D\n\n 29 30 0 0 0 0 0 0 0 0999 V2000\n -5.2772 -0.7970 0.6970 O 0 0 0 0 0 0 0 0 0 0 0 0\n -4.0881 -0.5600 0.5696 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.6635 1.0494 0.4851 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.3034 1.3409 0.2280 C ... |
CHEMBL1002::en0_A6:R | CHEMBL1002 | 0 | 1 | 6 | [
"\n RDKit 3D\n\n 38 38 0 0 0 0 0 0 0 0999 V2000\n -3.8905 1.1160 -1.1043 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.4384 -0.1195 0.0689 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.8157 -1.1496 -0.6161 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.5965 -0.3436 0.8136 C ... |
CHEMBL10188::en0_A2:S | CHEMBL10188 | 0 | 2 | 7 | [
"\n RDKit 3D\n\n 51 54 0 0 0 0 0 0 0 0999 V2000\n -3.7616 -1.9728 1.9054 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.7304 -2.2253 0.4873 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.0189 -0.8103 -0.2079 C 0 0 2 0 0 0 0 0 0 0 0 0\n -1.5125 -0.8531 0.0453 N ... |
CHEMBL1002::en1_A6:S | CHEMBL1002 | 1 | 2 | 9 | [
"\n RDKit 3D\n\n 38 38 0 0 0 0 0 0 0 0999 V2000\n -3.8863 0.4600 0.9919 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.2826 -0.7979 0.1141 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.2437 -1.7504 0.0579 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.0589 -0.0053 -1.2948 C ... |
CHEMBL10188::en1_A2:R | CHEMBL10188 | 1 | 2 | 11 | [
"\n RDKit 3D\n\n 51 54 0 0 0 0 0 0 0 0999 V2000\n 4.6438 -1.9393 -1.6756 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.4053 -2.1781 -0.8243 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.7062 -0.6119 -0.9107 C 0 0 1 0 0 0 0 0 0 0 0 0\n 1.4504 -0.7707 -0.3696 N ... |
CHEMBL1059::en1_A4:R | CHEMBL1059 | 1 | 2 | 13 | [
"\n RDKit 3D\n\n 28 27 0 0 0 0 0 0 0 0999 V2000\n -2.1107 -0.3727 -1.4306 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.9195 -0.4715 0.1941 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.1617 0.3739 0.7601 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.5959 0.5433 0.6234 C ... |
CHEMBL100::en0_A12:S;A19:S | CHEMBL100 | 0 | 1 | 15 | [
"\n RDKit 3D\n\n 39 41 0 0 0 0 0 0 0 0999 V2000\n -3.1808 -1.9378 0.1984 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.7329 -1.5200 -0.0411 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.9586 -2.2787 -0.9778 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.8965 -0.1347 -0.8026 O ... |
CHEMBL1027::en0_A14:S | CHEMBL1027 | 0 | 4 | 16 | [
"\n RDKit 3D\n\n 50 52 0 0 0 0 0 0 0 0999 V2000\n -3.2935 -2.4115 1.3039 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.0619 -1.3865 1.3337 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.4248 -1.1894 1.6092 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.9354 -0.0204 1.4466 C ... |
CHEMBL1027::en1_A14:R | CHEMBL1027 | 1 | 4 | 20 | [
"\n RDKit 3D\n\n 50 52 0 0 0 0 0 0 0 0999 V2000\n -4.2191 0.2646 1.7913 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.2681 -1.1240 2.1593 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.3866 -1.7040 3.3049 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.4528 -2.7975 3.3463 C ... |
CHEMBL105318::en4_A4:S;A6:S;A8:R | CHEMBL105318 | 4 | 1 | 24 | [
"\n RDKit 3D\n\n 30 31 0 0 0 0 0 0 0 0999 V2000\n 4.2050 0.0420 1.0418 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.0406 -0.0711 0.3359 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.8573 -0.1133 0.7592 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.7972 -0.1167 -0.0008 N ... |
CHEMBL100::en1_A12:R;A19:S | CHEMBL100 | 1 | 1 | 25 | [
"\n RDKit 3D\n\n 39 41 0 0 0 0 0 0 0 0999 V2000\n -3.2393 -1.9199 1.0715 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.2668 -1.3243 0.2112 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.4397 -1.6435 -1.2318 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.6177 0.2113 0.2711 O ... |
CHEMBL105318::en2_A4:S;A6:R;A8:S | CHEMBL105318 | 2 | 1 | 26 | [
"\n RDKit 3D\n\n 30 31 0 0 0 0 0 0 0 0999 V2000\n -3.3882 -1.4298 -1.2750 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.7009 -0.5438 -0.3358 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.3907 -0.0262 -0.2596 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.7905 0.9358 0.5243 N ... |
CHEMBL105318::en1_A4:R;A6:S;A8:S | CHEMBL105318 | 1 | 1 | 27 | [
"\n RDKit 3D\n\n 30 31 0 0 0 0 0 0 0 0999 V2000\n -3.8736 -1.1054 -1.3694 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.9965 -0.3524 -0.4250 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.6527 -0.0521 -0.3814 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.8754 0.7813 0.4176 N ... |
CHEMBL1013::en3_A1:R;A5:R;A17:R | CHEMBL1013 | 3 | 3 | 28 | [
"\n RDKit 3D\n\n 40 42 0 0 0 0 0 0 0 0999 V2000\n -3.8631 1.3156 -2.3580 N 0 0 0 0 0 0 0 0 0 0 0 0\n -2.8699 0.2074 -1.5732 C 0 0 1 0 0 0 0 0 0 0 0 0\n -1.4478 1.0373 -1.3915 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.0250 2.0323 -1.9347 O ... |
CHEMBL1029::en3_A6:R;A8:R;A10:R;A12:S | CHEMBL1029 | 3 | 1 | 31 | [
"\n RDKit 3D\n\n 36 36 0 0 0 0 0 0 0 0999 V2000\n 3.3607 0.1754 0.7057 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.5890 -1.2319 0.4648 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.1957 -1.0478 -1.0090 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.2389 -0.0103 -1.3450 C ... |
CHEMBL100259::en4_A5:R;A7:R;A10:S;A12:S | CHEMBL100259 | 4 | 1 | 32 | [
"\n RDKit 3D\n\n 29 30 0 0 0 0 0 0 0 0999 V2000\n 4.9306 -0.2136 1.4978 O 0 0 0 0 0 0 0 0 0 0 0 0\n 3.8863 -0.2827 1.1995 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.6937 -0.2454 1.9494 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.5835 -0.0970 1.3610 C ... |
CHEMBL100::en2_A12:S;A19:R | CHEMBL100 | 2 | 1 | 33 | [
"\n RDKit 3D\n\n 39 41 0 0 0 0 0 0 0 0999 V2000\n -0.9285 -2.2182 -1.1992 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.1951 -2.2091 0.3818 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.7040 -3.2904 0.9803 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.1320 -1.1021 0.4843 O ... |
CHEMBL100::en3_A12:R;A19:R | CHEMBL100 | 3 | 1 | 34 | [
"\n RDKit 3D\n\n 39 41 0 0 0 0 0 0 0 0999 V2000\n -2.3645 -1.8951 -1.3924 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.9267 -1.8637 0.1864 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.5789 -2.6870 1.0589 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.2954 -0.4311 0.6035 O ... |
CHEMBL105318::en3_A4:R;A6:R;A8:S | CHEMBL105318 | 3 | 1 | 35 | [
"\n RDKit 3D\n\n 30 31 0 0 0 0 0 0 0 0999 V2000\n -3.4645 2.0570 0.0025 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.7626 0.5015 0.2050 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.5195 0.5043 0.7487 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.8651 -0.7713 0.8450 N ... |
CHEMBL1029::en0_A6:S;A8:S;A10:R;A12:S | CHEMBL1029 | 0 | 1 | 36 | [
"\n RDKit 3D\n\n 36 36 0 0 0 0 0 0 0 0999 V2000\n 4.4491 -1.0068 -0.0355 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.3783 -0.3109 -0.3571 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.0793 -0.5657 0.2238 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.0155 0.3064 -0.2266 C ... |
CHEMBL1029::en2_A6:S;A8:R;A10:R;A12:S | CHEMBL1029 | 2 | 1 | 37 | [
"\n RDKit 3D\n\n 36 36 0 0 0 0 0 0 0 0999 V2000\n 3.5705 0.8557 -0.4171 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.6759 0.0858 0.7044 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.1530 -1.0659 0.2968 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.1818 -0.9969 -0.8120 C ... |
CHEMBL1029::en1_A6:R;A8:S;A10:R;A12:S | CHEMBL1029 | 1 | 1 | 38 | [
"\n RDKit 3D\n\n 36 36 0 0 0 0 0 0 0 0999 V2000\n -4.1676 -1.2997 -0.7637 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.7818 -0.2291 0.1323 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.3624 -0.0178 0.7657 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.1586 0.0714 -0.2698 C ... |
CHEMBL105318::en0_A4:S;A6:S;A8:S | CHEMBL105318 | 0 | 1 | 39 | [
"\n RDKit 3D\n\n 30 31 0 0 0 0 0 0 0 0999 V2000\n 4.2154 -0.8420 1.0046 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.9776 -0.3743 0.9270 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.8550 -0.8482 0.7935 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.7141 -0.3102 0.5702 N ... |
CHEMBL100259::en1_A5:S;A7:R;A10:R;A12:S | CHEMBL100259 | 1 | 1 | 40 | [
"\n RDKit 3D\n\n 29 30 0 0 0 0 0 0 0 0999 V2000\n 5.0231 0.2788 -0.7110 O 0 0 0 0 0 0 0 0 0 0 0 0\n 3.9755 -0.1448 -0.2651 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.5642 -0.4854 0.9935 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.3428 -0.7313 1.2195 C ... |
CHEMBL1013::en1_A1:R;A5:S;A17:R | CHEMBL1013 | 1 | 3 | 41 | [
"\n RDKit 3D\n\n 40 42 0 0 0 0 0 0 0 0999 V2000\n 3.2338 2.3741 -1.9247 N 0 0 0 0 0 0 0 0 0 0 0 0\n 2.4098 1.7194 -0.7876 C 0 0 1 0 0 0 0 0 0 0 0 0\n 0.9716 1.8922 -1.2938 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.7293 2.1454 -2.4225 O ... |
CHEMBL100259::en2_A5:R;A7:S;A10:R;A12:S | CHEMBL100259 | 2 | 1 | 44 | [
"\n RDKit 3D\n\n 29 30 0 0 0 0 0 0 0 0999 V2000\n -5.1542 1.3046 -0.5991 O 0 0 0 0 0 0 0 0 0 0 0 0\n -3.9274 0.8000 -0.2352 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.7120 1.3342 -1.0135 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.4196 0.8775 -0.6073 C ... |
CHEMBL1013::en0_A1:S;A5:S;A17:R | CHEMBL1013 | 0 | 2 | 45 | [
"\n RDKit 3D\n\n 40 42 0 0 0 0 0 0 0 0999 V2000\n 3.6515 -1.2826 -1.8338 N 0 0 0 0 0 0 0 0 0 0 0 0\n 2.6346 -1.3002 -0.8033 C 0 0 2 0 0 0 0 0 0 0 0 0\n 1.3831 -0.6028 -1.5479 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.3898 -0.5715 -2.7556 O ... |
CHEMBL1029::en4_A6:S;A8:S;A10:S;A12:S | CHEMBL1029 | 4 | 1 | 47 | [
"\n RDKit 3D\n\n 36 36 0 0 0 0 0 0 0 0999 V2000\n -4.5367 -0.7908 0.3374 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.9847 -1.2254 0.0946 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.4397 0.0248 -0.9066 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.8753 -0.2188 -1.2510 C ... |
CHEMBL1013::en2_A1:S;A5:R;A17:R | CHEMBL1013 | 2 | 3 | 48 | [
"\n RDKit 3D\n\n 40 42 0 0 0 0 0 0 0 0999 V2000\n -3.5634 1.5935 -2.5326 N 0 0 0 0 0 0 0 0 0 0 0 0\n -2.7385 1.2027 -1.1909 C 0 0 2 0 0 0 0 0 0 0 0 0\n -1.2355 1.2614 -1.4971 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.7368 0.8491 -2.5738 O ... |
CHEMBL100259::en0_A5:R;A7:R;A10:R;A12:S | CHEMBL100259 | 0 | 1 | 51 | [
"\n RDKit 3D\n\n 29 30 0 0 0 0 0 0 0 0999 V2000\n 4.5070 1.3848 1.1131 O 0 0 0 0 0 0 0 0 0 0 0 0\n 3.6122 0.7111 0.7042 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.5756 0.1366 -0.5136 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.4773 -0.3375 -0.9762 C ... |
CHEMBL105::en0_A2:S;A3:S;A21:R;A23:R | CHEMBL105 | 0 | 1 | 52 | [
"\n RDKit 3D\n\n 42 45 0 0 0 0 0 0 0 0999 V2000\n -3.6121 -0.3040 -0.8410 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.1469 -0.4114 -1.0193 O 0 0 0 0 0 0 0 0 0 0 0 0\n -1.1979 -0.6865 -0.0642 C 0 0 2 0 0 0 0 0 0 0 0 0\n -0.4635 0.3909 0.8066 C ... |
CHEMBL1013::en4_A1:S;A5:S;A17:S | CHEMBL1013 | 4 | 4 | 53 | [
"\n RDKit 3D\n\n 40 42 0 0 0 0 0 0 0 0999 V2000\n 2.9125 -0.6084 -2.6017 N 0 0 0 0 0 0 0 0 0 0 0 0\n 2.8128 -1.4061 -1.1841 C 0 0 2 0 0 0 0 0 0 0 0 0\n 1.4009 -1.7316 -1.0393 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.1984 -2.9382 -1.0672 O ... |
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