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 |
|---|---|---|---|---|---|
CHEMBL2106056::en2_A15:S;A32:S | CHEMBL2106056 | 2 | 4 | 18,089 | [
"\n RDKit 3D\n\n 74 78 0 0 0 0 0 0 0 0999 V2000\n 7.4028 -0.7887 -1.9922 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.2957 -1.1918 -1.1526 O 0 0 0 0 0 0 0 0 0 0 0 0\n 6.4674 -1.5423 0.0606 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.6257 -1.9229 0.4985 O ... |
CHEMBL2106053::en1_A14:S;A19:R | CHEMBL2106053 | 1 | 20 | 18,093 | [
"\n RDKit 3D\n\n128133 0 0 0 0 0 0 0 0999 V2000\n 8.3846 1.5672 -0.1005 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.0974 1.7255 0.2967 N 0 0 0 0 0 0 0 0 0 0 0 0\n 6.9932 2.4280 1.6587 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.3726 1.2687 2.6135 C ... |
CHEMBL2106058::en3_A7:S;A26:S;A34:S | CHEMBL2106058 | 3 | 5 | 18,113 | [
"\n RDKit 3D\n\n 66 68 0 0 0 0 0 0 0 0999 V2000\n 2.9716 5.3306 -0.7386 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.8407 3.9559 -0.6400 O 0 0 0 0 0 0 0 0 0 0 0 0\n 3.0597 3.0539 -0.5794 N 0 0 0 0 0 0 0 0 0 0 0 0\n 3.6753 1.8733 -0.7894 C ... |
CHEMBL2106016::en0_A5:S;A6:R;A12:R;A14:R;A16:S;A18:S | CHEMBL2106016 | 0 | 1 | 18,118 | [
"\n RDKit 3D\n\n 39 39 0 0 0 0 0 0 0 0999 V2000\n 0.1890 3.6626 -0.0358 O 0 0 0 0 0 0 0 0 0 0 0 0\n 0.0215 2.4887 1.1131 P 0 0 0 0 0 0 0 0 0 0 0 0\n -1.3296 2.8569 1.8274 O 0 0 0 0 0 0 0 0 0 0 0 0\n 1.1656 2.5559 2.3108 O ... |
CHEMBL2106058::en0_A7:R;A26:R;A34:S | CHEMBL2106058 | 0 | 5 | 18,119 | [
"\n RDKit 3D\n\n 66 68 0 0 0 0 0 0 0 0999 V2000\n -3.2950 -3.8613 3.5673 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.9179 -3.0482 2.9814 O 0 0 0 0 0 0 0 0 0 0 0 0\n -3.0091 -1.9850 2.3387 N 0 0 0 0 0 0 0 0 0 0 0 0\n -3.3488 -1.2116 1.4514 C ... |
CHEMBL2106056::en1_A15:R;A32:R | CHEMBL2106056 | 1 | 6 | 18,124 | [
"\n RDKit 3D\n\n 74 78 0 0 0 0 0 0 0 0999 V2000\n -8.2778 -0.2551 -0.9398 C 0 0 0 0 0 0 0 0 0 0 0 0\n -6.7827 -0.5811 -0.7198 O 0 0 0 0 0 0 0 0 0 0 0 0\n -6.2671 -1.5543 -0.3160 C 0 0 0 0 0 0 0 0 0 0 0 0\n -6.8949 -2.5374 -0.0559 O ... |
CHEMBL2106058::en2_A7:R;A26:S;A34:S | CHEMBL2106058 | 2 | 4 | 18,130 | [
"\n RDKit 3D\n\n 66 68 0 0 0 0 0 0 0 0999 V2000\n 5.2865 2.3513 4.5918 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.1728 1.2982 3.5897 O 0 0 0 0 0 0 0 0 0 0 0 0\n 4.0094 0.8476 3.7137 N 0 0 0 0 0 0 0 0 0 0 0 0\n 3.6717 0.1548 2.6903 C ... |
CHEMBL2106016::en1_A5:R;A6:R;A12:R;A14:R;A16:S;A18:S | CHEMBL2106016 | 1 | 1 | 18,134 | [
"\n RDKit 3D\n\n 39 39 0 0 0 0 0 0 0 0999 V2000\n -0.9151 4.5399 0.7472 O 0 0 0 0 0 0 0 0 0 0 0 0\n -0.5898 3.1347 0.0880 P 0 0 0 0 0 0 0 0 0 0 0 0\n 0.7269 3.3309 -0.8150 O 0 0 0 0 0 0 0 0 0 0 0 0\n -1.6242 2.8740 -0.9527 O ... |
CHEMBL2106099::en1_A4:R | CHEMBL2106099 | 1 | 2 | 18,135 | [
"\n RDKit 3D\n\n 24 23 0 0 0 0 0 0 0 0999 V2000\n 2.3150 1.7857 -0.2920 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.2119 0.7710 0.2560 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.3732 1.3974 0.9897 O 0 0 0 0 0 0 0 0 0 0 0 0\n 1.3080 -0.3029 -0.2751 N ... |
CHEMBL2106099::en0_A4:S | CHEMBL2106099 | 0 | 2 | 18,137 | [
"\n RDKit 3D\n\n 24 23 0 0 0 0 0 0 0 0999 V2000\n -3.2134 1.3087 1.0546 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.7405 0.5405 0.9895 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.7694 1.0201 1.7044 O 0 0 0 0 0 0 0 0 0 0 0 0\n -1.5010 -0.1229 -0.0714 N ... |
CHEMBL2106056::en3_A15:R;A32:S | CHEMBL2106056 | 3 | 6 | 18,139 | [
"\n RDKit 3D\n\n 74 78 0 0 0 0 0 0 0 0999 V2000\n -7.4426 -2.4892 -1.3074 C 0 0 0 0 0 0 0 0 0 0 0 0\n -6.2416 -1.8104 -1.2097 O 0 0 0 0 0 0 0 0 0 0 0 0\n -6.4011 -0.3987 -1.8101 C 0 0 0 0 0 0 0 0 0 0 0 0\n -7.3700 -0.1242 -2.3236 O ... |
CHEMBL2106058::en1_A7:S;A26:R;A34:S | CHEMBL2106058 | 1 | 7 | 18,145 | [
"\n RDKit 3D\n\n 66 68 0 0 0 0 0 0 0 0999 V2000\n 3.7937 -4.1836 -1.7215 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.9109 -2.9712 -1.5496 O 0 0 0 0 0 0 0 0 0 0 0 0\n 2.7410 -2.2154 -1.9200 N 0 0 0 0 0 0 0 0 0 0 0 0\n 2.6449 -0.9993 -1.7535 C ... |
CHEMBL2106016::en4_A5:R;A6:R;A12:S;A14:S;A16:S;A18:S | CHEMBL2106016 | 4 | 1 | 18,152 | [
"\n RDKit 3D\n\n 39 39 0 0 0 0 0 0 0 0999 V2000\n -0.0684 3.7853 -0.3424 O 0 0 0 0 0 0 0 0 0 0 0 0\n 0.0620 2.4218 0.6276 P 0 0 0 0 0 0 0 0 0 0 0 0\n 1.2573 2.4799 1.6713 O 0 0 0 0 0 0 0 0 0 0 0 0\n -1.0371 2.4072 1.6285 O ... |
CHEMBL2106059::en4_A13:R;A16:R;A17:S;A26:R;A28:R;A31:S | CHEMBL2106059 | 4 | 6 | 18,153 | [
"\n RDKit 3D\n\n 77 80 0 0 0 0 0 0 0 0999 V2000\n 10.7695 -1.0321 0.2175 C 0 0 0 0 0 0 0 0 0 0 0 0\n 10.5652 -0.4126 -0.6727 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.2963 0.5147 -0.9070 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.2983 0.2022 0.1285 C ... |
CHEMBL2106037::en0_A2:R;A4:R;A6:S;A8:R;A9:S;A13:S;A16:R;A18:S;A21:S;A25:R;A27:S;A28:S | CHEMBL2106037 | 0 | 6 | 18,159 | [
"\n RDKit 3D\n\n 97100 0 0 0 0 0 0 0 0999 V2000\n 8.1027 -2.4399 -1.3538 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.2350 -1.2634 -1.5295 O 0 0 0 0 0 0 0 0 0 0 0 0\n 7.0053 -0.4095 -1.6437 C 0 0 2 0 0 0 0 0 0 0 0 0\n 7.3223 0.8951 -2.3331 C ... |
CHEMBL2106016::en2_A5:R;A6:S;A12:R;A14:S;A16:S;A18:S | CHEMBL2106016 | 2 | 1 | 18,165 | [
"\n RDKit 3D\n\n 39 39 0 0 0 0 0 0 0 0999 V2000\n -2.2303 -2.8566 -0.6907 O 0 0 0 0 0 0 0 0 0 0 0 0\n -1.2895 -2.4523 -1.5960 P 0 0 0 0 0 0 0 0 0 0 0 0\n -1.8856 -1.3790 -2.7659 O 0 0 0 0 0 0 0 0 0 0 0 0\n -0.2990 -3.3018 -2.4209 O ... |
CHEMBL2106051::en2_A3:R;A7:S;A12:S;A18:R;A20:S;A25:R;A27:S;A34:R;A38:S;A40:R;A44:R | CHEMBL2106051 | 2 | 2 | 18,166 | [
"\n RDKit 3D\n\n101106 0 0 0 0 0 0 0 0999 V2000\n 3.1725 1.8454 1.7027 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.7353 1.1547 0.4490 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.4043 2.2640 -0.6268 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.3162 -0.1150 0.2259 C ... |
CHEMBL2105819::en2_A5:R;A10:S;A13:R;A15:S;A18:S;A20:R;A23:R;A27:R;A29:R;A31:S;A33:S;A35:S;A37:R;A40:S;A46:R;A49:R;A53:R;A55:R | CHEMBL2105819 | 2 | 4 | 18,168 | [
"\n RDKit 3D\n\n125128 0 0 0 0 0 0 0 0999 V2000\n -2.7296 -3.7757 -3.2241 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.2062 -2.5857 -2.6688 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.3118 -1.5923 -2.0591 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.2880 -2.1022 -1.7356 O ... |
CHEMBL2106071::en4_A3:S;A14:R;A29:S;A32:R;A34:R | CHEMBL2106071 | 4 | 1 | 18,172 | [
"\n RDKit 3D\n\n 60 63 0 0 0 0 0 0 0 0999 V2000\n -2.4107 -2.7208 -0.8302 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.0347 -2.8151 0.6897 N 0 0 0 0 0 0 0 0 0 0 0 0\n -2.5970 -3.6751 1.4429 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.9984 -1.3037 1.2755 C ... |
CHEMBL2105819::en0_A5:S;A10:S;A13:S;A15:S;A18:S;A20:R;A23:S;A27:R;A29:S;A31:R;A33:S;A35:S;A37:R;A40:R;A46:R;A49:R;A53:R;A55:R | CHEMBL2105819 | 0 | 5 | 18,173 | [
"\n RDKit 3D\n\n125128 0 0 0 0 0 0 0 0999 V2000\n -5.5336 -4.1844 -1.4873 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.3041 -3.8071 0.0189 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.8056 -2.1585 -0.0071 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.5572 -1.5301 -1.0046 O ... |
CHEMBL2106058::en4_A7:R;A26:R;A34:R | CHEMBL2106058 | 4 | 6 | 18,178 | [
"\n RDKit 3D\n\n 66 68 0 0 0 0 0 0 0 0999 V2000\n -5.6260 -5.2157 4.0591 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.3333 -4.5323 3.0717 O 0 0 0 0 0 0 0 0 0 0 0 0\n -3.9659 -4.0737 2.9048 N 0 0 0 0 0 0 0 0 0 0 0 0\n -3.4496 -3.4387 1.9178 C ... |
CHEMBL2105857::en1_A2:S;A6:R;A10:S;A26:S;A28:R;A30:S;A32:S;A35:S | CHEMBL2105857 | 1 | 14 | 18,184 | [
"\n RDKit 3D\n\n113120 0 0 0 0 0 0 0 0999 V2000\n -3.9362 -0.7898 2.6726 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.9956 -1.7610 1.7767 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.9915 -0.9641 0.3547 C 0 0 1 0 0 0 0 0 0 0 0 0\n -2.8912 0.4491 0.3752 O ... |
CHEMBL2106071::en0_A3:S;A14:R;A29:R;A32:R;A34:R | CHEMBL2106071 | 0 | 1 | 18,198 | [
"\n RDKit 3D\n\n 60 63 0 0 0 0 0 0 0 0999 V2000\n -2.4075 2.9943 -0.2512 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.1058 2.2096 -1.4527 N 0 0 0 0 0 0 0 0 0 0 0 0\n -2.7311 3.1641 -2.5115 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.0270 0.9357 -1.5692 C ... |
CHEMBL2106102::en3_A7:S;A32:S | CHEMBL2106102 | 3 | 3 | 18,199 | [
"\n RDKit 3D\n\n 57 60 0 0 0 0 0 0 0 0999 V2000\n 9.0743 0.1989 0.2882 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.8625 -0.5510 0.4874 O 0 0 0 0 0 0 0 0 0 0 0 0\n 6.9834 0.6611 0.6944 N 0 0 0 0 0 0 0 0 0 0 0 0\n 5.8331 0.3177 0.7856 C ... |
CHEMBL2106115::en0_A1:R | CHEMBL2106115 | 0 | 1 | 18,202 | [
"\n RDKit 3D\n\n 15 15 0 0 0 0 0 0 0 0999 V2000\n -0.6129 -1.2786 0.6409 N 0 0 0 0 0 0 0 0 0 0 0 0\n -0.7932 -0.4996 -0.3043 C 0 0 2 0 0 0 0 0 0 0 0 0\n 0.4962 0.0207 -1.1490 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.5549 0.4047 -0.0719 C ... |
CHEMBL2106054::en1_A3:R;A4:S;A5:R;A8:R;A10:R;A12:S;A14:R;A32:S | CHEMBL2106054 | 1 | 5 | 18,203 | [
"\n RDKit 3D\n\n 88 94 0 0 0 0 0 0 0 0999 V2000\n -2.8970 2.5977 -0.8013 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.5294 1.3503 0.3412 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.6122 1.8078 1.3090 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.0609 0.7860 2.3362 C ... |
CHEMBL2106071::en1_A3:R;A14:R;A29:R;A32:R;A34:R | CHEMBL2106071 | 1 | 1 | 18,208 | [
"\n RDKit 3D\n\n 60 63 0 0 0 0 0 0 0 0999 V2000\n 1.8798 -2.8204 0.8488 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.7661 -1.8317 1.7727 N 0 0 0 0 0 0 0 0 0 0 0 0\n 0.9011 -1.8685 2.8799 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.6698 -0.4060 1.0317 C ... |
CHEMBL2106101::en0_A8:R;A17:R;A35:R | CHEMBL2106101 | 0 | 6 | 18,209 | [
"\n RDKit 3D\n\n 58 62 0 0 0 0 0 0 0 0999 V2000\n -7.8686 -3.7611 -0.7624 N 0 0 0 0 0 0 0 0 0 0 0 0\n -6.4964 -3.6847 -0.3419 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.6444 -4.3401 0.1491 N 0 0 0 0 0 0 0 0 0 0 0 0\n -4.3673 -3.8312 0.4277 C ... |
CHEMBL2106051::en3_A3:R;A7:S;A12:S;A18:S;A20:S;A25:S;A27:S;A34:S;A38:R;A40:S;A44:S | CHEMBL2106051 | 3 | 2 | 18,215 | [
"\n RDKit 3D\n\n101106 0 0 0 0 0 0 0 0999 V2000\n 3.6033 -1.1207 -0.8687 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.8789 -0.0139 -0.7750 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.2789 0.9057 -2.0945 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.4414 1.0474 0.4039 C ... |
CHEMBL2106115::en1_A1:S | CHEMBL2106115 | 1 | 1 | 18,217 | [
"\n RDKit 3D\n\n 15 15 0 0 0 0 0 0 0 0999 V2000\n -0.9752 -0.1015 -1.3264 N 0 0 0 0 0 0 0 0 0 0 0 0\n -0.8119 -0.6210 0.1987 C 0 0 1 0 0 0 0 0 0 0 0 0\n 0.5797 -1.0351 0.5657 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.6241 -0.0193 0.0478 C ... |
CHEMBL2105819::en1_A5:R;A10:R;A13:S;A15:S;A18:R;A20:R;A23:S;A27:S;A29:S;A31:S;A33:R;A35:R;A37:S;A40:R;A46:R;A49:R;A53:R;A55:R | CHEMBL2105819 | 1 | 5 | 18,218 | [
"\n RDKit 3D\n\n125128 0 0 0 0 0 0 0 0999 V2000\n -2.3193 -6.3858 -1.6416 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.2306 -5.7267 -0.7721 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.6270 -4.1577 -0.4165 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.3888 -3.8731 -0.5220 O ... |
CHEMBL2106091::en1_A2:R;A5:S;A7:S | CHEMBL2106091 | 1 | 3 | 18,223 | [
"\n RDKit 3D\n\n 54 58 0 0 0 0 0 0 0 0999 V2000\n 5.0051 -0.1559 -2.0211 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.8196 -0.2642 -1.2369 N 0 0 0 0 0 0 0 0 0 0 0 0\n 3.6335 1.2296 -0.5695 C 0 0 2 0 0 0 0 0 0 0 0 0\n 4.4862 1.1158 0.7633 C ... |
CHEMBL2106071::en3_A3:R;A14:S;A29:R;A32:R;A34:R | CHEMBL2106071 | 3 | 1 | 18,226 | [
"\n RDKit 3D\n\n 60 63 0 0 0 0 0 0 0 0999 V2000\n -3.0362 -2.2034 1.7505 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.3096 -2.6742 0.5825 N 0 0 0 0 0 0 0 0 0 0 0 0\n -2.8687 -3.6108 -0.0714 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.0381 -1.3349 -0.2913 C ... |
CHEMBL2106054::en0_A3:S;A4:S;A5:R;A8:R;A10:R;A12:S;A14:R;A32:S | CHEMBL2106054 | 0 | 3 | 18,227 | [
"\n RDKit 3D\n\n 88 94 0 0 0 0 0 0 0 0999 V2000\n 3.5456 1.2453 -3.0553 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.9193 0.7549 -1.6657 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.7458 1.4709 -1.3719 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.2543 1.0643 -0.0436 C ... |
CHEMBL2106102::en1_A7:S;A32:R | CHEMBL2106102 | 1 | 4 | 18,230 | [
"\n RDKit 3D\n\n 57 60 0 0 0 0 0 0 0 0999 V2000\n -9.1915 -1.9511 -0.3817 C 0 0 0 0 0 0 0 0 0 0 0 0\n -8.1034 -1.2137 0.0792 O 0 0 0 0 0 0 0 0 0 0 0 0\n -6.8439 -1.4676 -0.3302 N 0 0 0 0 0 0 0 0 0 0 0 0\n -5.7334 -0.7909 -0.0908 C ... |
CHEMBL2106091::en0_A2:S;A5:R;A7:R | CHEMBL2106091 | 0 | 4 | 18,234 | [
"\n RDKit 3D\n\n 54 58 0 0 0 0 0 0 0 0999 V2000\n 5.1614 0.1934 1.7464 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.0209 -0.1369 1.1000 N 0 0 0 0 0 0 0 0 0 0 0 0\n 3.4413 1.3444 0.7062 C 0 0 1 0 0 0 0 0 0 0 0 0\n 4.2954 1.7403 -0.5762 C ... |
CHEMBL2106102::en0_A7:R;A32:R | CHEMBL2106102 | 0 | 6 | 18,238 | [
"\n RDKit 3D\n\n 57 60 0 0 0 0 0 0 0 0999 V2000\n -4.2829 1.4967 -2.8392 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.2229 0.8660 -1.8636 O 0 0 0 0 0 0 0 0 0 0 0 0\n -4.6350 0.3179 -0.8412 N 0 0 0 0 0 0 0 0 0 0 0 0\n -5.3250 -0.1621 0.0711 C ... |
CHEMBL2106110::en3_A3:S;A16:S;A28:S | CHEMBL2106110 | 3 | 4 | 18,244 | [
"\n RDKit 3D\n\n 59 63 0 0 0 0 0 0 0 0999 V2000\n 2.6144 0.4681 -3.5423 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.9666 -0.5334 -2.4832 N 0 0 0 0 0 0 0 0 0 0 0 0\n 0.5770 -0.0160 -2.4584 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.3448 1.2847 -1.7752 C ... |
CHEMBL2106110::en1_A3:S;A16:R;A28:S | CHEMBL2106110 | 1 | 3 | 18,248 | [
"\n RDKit 3D\n\n 59 63 0 0 0 0 0 0 0 0999 V2000\n -0.9875 -2.3149 1.1797 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.3479 -1.1531 1.4830 N 0 0 0 0 0 0 0 0 0 0 0 0\n -0.3899 0.1102 1.1046 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.3296 0.5325 -0.3712 C ... |
CHEMBL2106117::en1_A1:R;A3:S;A8:S | CHEMBL2106117 | 1 | 2 | 18,251 | [
"\n RDKit 3D\n\n 38 40 0 0 0 0 0 0 0 0999 V2000\n -1.4157 3.0731 -0.1359 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.3443 1.7400 0.0382 C 0 0 1 0 0 0 0 0 0 0 0 0\n -2.0311 0.9089 -0.8822 O 0 0 0 0 0 0 0 0 0 0 0 0\n -1.6606 -0.3337 -0.2047 C ... |
CHEMBL2106119::en0_achiral | CHEMBL2106119 | 0 | 3 | 18,253 | [
"\n RDKit 3D\n\n 49 38 0 0 0 0 0 0 0 0999 V2000\n -2.3962 2.1024 -0.0586 O 0 0 0 0 0 1 0 0 0 0 0 0\n -0.6552 1.0008 1.2181 C 0 0 0 0 0 2 0 0 0 0 0 0\n -0.6424 1.1361 2.6478 O 0 0 0 0 0 1 0 0 0 0 0 0\n -1.2772 -0.0757 0.9541 C ... |
CHEMBL2106059::en0_A13:R;A16:R;A17:R;A26:R;A28:R;A31:S | CHEMBL2106059 | 0 | 4 | 18,256 | [
"\n RDKit 3D\n\n 77 80 0 0 0 0 0 0 0 0999 V2000\n 11.1200 1.4970 -0.9058 C 0 0 0 0 0 0 0 0 0 0 0 0\n 10.5716 0.1944 -1.1412 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.4232 -0.1473 -0.4144 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.2861 -0.2921 -1.3369 C ... |
CHEMBL2106101::en3_A8:S;A17:S;A35:R | CHEMBL2106101 | 3 | 4 | 18,260 | [
"\n RDKit 3D\n\n 58 62 0 0 0 0 0 0 0 0999 V2000\n -6.0904 5.2651 -0.9700 N 0 0 0 0 0 0 0 0 0 0 0 0\n -5.5587 3.8254 -0.5810 C 0 0 0 0 0 0 0 0 0 0 0 0\n -6.2725 2.9785 -0.6934 N 0 0 0 0 0 0 0 0 0 0 0 0\n -5.4847 1.8324 -0.4168 C ... |
CHEMBL2106117::en4_A1:S;A3:S;A8:R | CHEMBL2106117 | 4 | 2 | 18,264 | [
"\n RDKit 3D\n\n 38 40 0 0 0 0 0 0 0 0999 V2000\n -1.8766 2.0420 2.0818 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.0100 0.6144 1.7326 C 0 0 2 0 0 0 0 0 0 0 0 0\n -0.5528 0.9496 0.3773 O 0 0 0 0 0 0 0 0 0 0 0 0\n -0.9567 -0.1531 -0.4173 C ... |
CHEMBL2106101::en1_A8:S;A17:R;A32:R;A35:R | CHEMBL2106101 | 1 | 4 | 18,266 | [
"\n RDKit 3D\n\n 58 63 0 0 0 0 0 0 0 0999 V2000\n -7.5229 3.3402 3.5013 N 0 0 0 0 0 0 0 0 0 0 0 0\n -6.6174 2.2917 2.9550 C 0 0 0 0 0 0 0 0 0 0 0 0\n -7.0093 1.6630 2.0520 N 0 0 0 0 0 0 0 0 0 0 0 0\n -5.9008 0.9404 1.5173 C ... |
CHEMBL2106101::en4_A8:R;A17:R;A35:S | CHEMBL2106101 | 4 | 3 | 18,270 | [
"\n RDKit 3D\n\n 58 62 0 0 0 0 0 0 0 0999 V2000\n -8.1842 1.6798 2.6601 N 0 0 0 0 0 0 0 0 0 0 0 0\n -6.7565 1.4217 2.6135 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.8928 2.3590 3.2973 N 0 0 0 0 0 0 0 0 0 0 0 0\n -4.5421 2.1206 2.9014 C ... |
CHEMBL2106102::en4_A7:R;A32:R | CHEMBL2106102 | 4 | 4 | 18,273 | [
"\n RDKit 3D\n\n 57 60 0 0 0 0 0 0 0 0999 V2000\n -8.7617 -1.5076 -3.0010 C 0 0 0 0 0 0 0 0 0 0 0 0\n -7.3175 -1.4545 -2.5905 O 0 0 0 0 0 0 0 0 0 0 0 0\n -7.1105 -0.8960 -1.3138 N 0 0 0 0 0 0 0 0 0 0 0 0\n -5.8449 -0.6879 -0.8880 C ... |
CHEMBL2106059::en1_A13:S;A16:R;A17:R;A26:R;A28:R;A31:S | CHEMBL2106059 | 1 | 8 | 18,277 | [
"\n RDKit 3D\n\n 77 80 0 0 0 0 0 0 0 0999 V2000\n 9.6696 -0.9578 0.0726 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.5169 -1.6067 0.2389 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.8874 -1.8520 1.4952 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.1010 -0.8106 2.1558 C ... |
CHEMBL2106117::en0_A1:S;A3:S;A8:S | CHEMBL2106117 | 0 | 2 | 18,285 | [
"\n RDKit 3D\n\n 38 40 0 0 0 0 0 0 0 0999 V2000\n -3.7941 -2.1027 -0.0119 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.3474 -1.9889 0.7151 C 0 0 2 0 0 0 0 0 0 0 0 0\n -2.0927 -0.3763 0.8421 O 0 0 0 0 0 0 0 0 0 0 0 0\n -0.9482 0.0108 0.0053 C ... |
CHEMBL2106101::en2_A8:R;A17:S;A35:R | CHEMBL2106101 | 2 | 7 | 18,287 | [
"\n RDKit 3D\n\n 58 62 0 0 0 0 0 0 0 0999 V2000\n 0.6362 -3.9111 -0.0575 N 0 0 0 0 0 0 0 0 0 0 0 0\n 1.5467 -3.0855 0.2699 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.8663 -2.9419 0.4231 N 0 0 0 0 0 0 0 0 0 0 0 0\n 3.4964 -1.7786 0.6681 C ... |
CHEMBL2106066::en1_A5:S;A11:R;A14:R;A15:S;A17:S;A25:S;A27:S;A29:R;A32:S | CHEMBL2106066 | 1 | 1 | 18,294 | [
"\n RDKit 3D\n\n 65 68 0 0 0 0 0 0 0 0999 V2000\n 5.7265 1.4968 -1.7972 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.5735 0.4260 -1.8276 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.7200 0.7403 -0.6114 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.0014 1.3814 0.3556 O ... |
CHEMBL2106117::en3_A1:R;A3:R;A8:S | CHEMBL2106117 | 3 | 2 | 18,295 | [
"\n RDKit 3D\n\n 38 40 0 0 0 0 0 0 0 0999 V2000\n -2.1572 1.8278 -2.0877 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.0225 0.5951 -1.5873 C 0 0 1 0 0 0 0 0 0 0 0 0\n -0.7307 0.8412 -0.2007 O 0 0 0 0 0 0 0 0 0 0 0 0\n -0.8641 -0.4618 0.3863 C ... |
CHEMBL2106117::en2_A1:S;A3:R;A8:S | CHEMBL2106117 | 2 | 2 | 18,297 | [
"\n RDKit 3D\n\n 38 40 0 0 0 0 0 0 0 0999 V2000\n -1.8451 -2.2647 -1.1746 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.0916 -1.7236 0.2235 C 0 0 2 0 0 0 0 0 0 0 0 0\n -2.1515 -0.1016 0.0388 O 0 0 0 0 0 0 0 0 0 0 0 0\n -0.9984 0.5239 0.6793 C ... |
CHEMBL2106102::en2_A7:R;A32:S | CHEMBL2106102 | 2 | 4 | 18,299 | [
"\n RDKit 3D\n\n 57 60 0 0 0 0 0 0 0 0999 V2000\n -5.4242 -3.4208 0.2386 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.9698 -2.3590 0.2463 O 0 0 0 0 0 0 0 0 0 0 0 0\n -5.0028 -1.1536 0.1425 N 0 0 0 0 0 0 0 0 0 0 0 0\n -5.2960 0.0300 0.0161 C ... |
CHEMBL2106071::en2_A3:S;A14:S;A29:R;A32:R;A34:R | CHEMBL2106071 | 2 | 1 | 18,303 | [
"\n RDKit 3D\n\n 60 63 0 0 0 0 0 0 0 0999 V2000\n 1.5154 -3.2085 0.3373 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.2583 -2.8487 -0.8532 N 0 0 0 0 0 0 0 0 0 0 0 0\n 1.5533 -3.5831 -1.9166 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.8698 -1.3240 -1.1419 C ... |
CHEMBL2106059::en3_A13:S;A16:S;A17:R;A26:R;A28:R;A31:S | CHEMBL2106059 | 3 | 6 | 18,304 | [
"\n RDKit 3D\n\n 77 80 0 0 0 0 0 0 0 0999 V2000\n 9.2662 -2.7441 1.1379 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.2700 -2.2573 0.9279 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.4157 -1.3640 1.9221 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.7503 0.1117 1.9863 C ... |
CHEMBL2106051::en1_A3:R;A7:S;A12:S;A18:S;A20:S;A25:S;A27:R;A34:R;A38:R;A40:R;A44:R | CHEMBL2106051 | 1 | 2 | 18,310 | [
"\n RDKit 3D\n\n101106 0 0 0 0 0 0 0 0999 V2000\n -2.1914 -2.0170 -0.1217 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.8060 -0.7148 -0.1480 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.6535 -0.2037 -1.6559 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.8912 0.2400 0.4224 C ... |
CHEMBL2106179::en1_A4:S | CHEMBL2106179 | 1 | 1 | 18,312 | [
"\n RDKit 3D\n\n 30 31 0 0 0 0 0 0 0 0999 V2000\n 4.6546 1.0727 -0.5503 O 0 0 0 0 0 0 0 0 0 0 0 0\n 3.6956 0.3261 -0.2046 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.2542 0.0138 1.1417 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.8291 -0.1814 0.9654 C ... |
CHEMBL2106066::en0_A5:R;A11:R;A14:R;A15:S;A17:S;A25:S;A27:S;A29:R;A32:S | CHEMBL2106066 | 0 | 1 | 18,313 | [
"\n RDKit 3D\n\n 65 68 0 0 0 0 0 0 0 0999 V2000\n 2.7857 3.4644 0.0692 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.4679 2.2430 -0.7954 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.4844 1.3584 -1.0548 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.5285 1.4936 -1.6375 O ... |
CHEMBL2106163::en0_A11:S;A14:S | CHEMBL2106163 | 0 | 2 | 18,314 | [
"\n RDKit 3D\n\n 35 36 0 0 0 0 0 0 0 0999 V2000\n 2.9431 2.4149 0.9101 O 0 0 0 0 0 0 0 0 0 0 0 0\n 3.3732 1.0157 0.5096 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.6289 0.9376 -0.0729 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.0403 2.2855 -0.1574 Br... |
CHEMBL2106066::en3_A5:S;A11:S;A14:R;A15:S;A17:S;A25:S;A27:S;A29:R;A32:S | CHEMBL2106066 | 3 | 1 | 18,316 | [
"\n RDKit 3D\n\n 65 68 0 0 0 0 0 0 0 0999 V2000\n 5.8778 -2.3308 -1.5300 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.5935 -2.6137 -0.7706 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.0125 -1.0314 -0.5926 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.7045 -0.0314 -0.5387 O ... |
CHEMBL2106179::en0_A4:R | CHEMBL2106179 | 0 | 1 | 18,317 | [
"\n RDKit 3D\n\n 30 31 0 0 0 0 0 0 0 0999 V2000\n -3.5042 1.9644 -0.6135 O 0 0 0 0 0 0 0 0 0 0 0 0\n -3.0064 0.7544 0.0027 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.1886 0.5083 1.4329 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.1473 -0.7066 1.6177 C ... |
CHEMBL2106047::en0_A1:S;A3:S;A6:S;A8:R;A39:R;A41:R;A43:S;A45:R;A47:R;A49:S | CHEMBL2106047 | 0 | 6 | 18,318 | [
"\n RDKit 3D\n\n 92 97 0 0 0 0 0 0 0 0999 V2000\n -6.8641 -0.7048 2.4999 C 0 0 0 0 0 0 0 0 0 0 0 0\n -6.9362 -1.3878 1.1706 C 0 0 2 0 0 0 0 0 0 0 0 0\n -6.0514 -0.3853 0.3487 O 0 0 0 0 0 0 0 0 0 0 0 0\n -5.9698 -0.8324 -1.0003 C ... |
CHEMBL2106205::en1_A1:R | CHEMBL2106205 | 1 | 3 | 18,324 | [
"\n RDKit 3D\n\n 28 29 0 0 0 0 0 0 0 0999 V2000\n -1.2145 -2.0507 1.4560 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.5856 -0.9130 1.0475 C 0 0 1 0 0 0 0 0 0 0 0 0\n 0.2958 -0.9951 -0.0743 O 0 0 0 0 0 0 0 0 0 0 0 0\n 1.6712 -0.6295 -0.0517 C ... |
CHEMBL2106110::en0_A3:R;A16:R;A28:S | CHEMBL2106110 | 0 | 4 | 18,327 | [
"\n RDKit 3D\n\n 59 63 0 0 0 0 0 0 0 0999 V2000\n -2.7274 1.3349 -3.4576 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.9449 0.2865 -2.4128 N 0 0 0 0 0 0 0 0 0 0 0 0\n -0.6262 1.0196 -2.0096 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.5978 2.0872 -0.9409 C ... |
CHEMBL2106110::en4_A3:R;A16:R;A28:R | CHEMBL2106110 | 4 | 3 | 18,331 | [
"\n RDKit 3D\n\n 59 63 0 0 0 0 0 0 0 0999 V2000\n 2.2743 -3.0259 0.6541 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.4731 -2.4603 -0.4689 N 0 0 0 0 0 0 0 0 0 0 0 0\n 1.2598 -2.1457 -1.2052 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.3315 -1.2444 -0.5400 C ... |
CHEMBL2106205::en0_A1:S | CHEMBL2106205 | 0 | 4 | 18,334 | [
"\n RDKit 3D\n\n 28 29 0 0 0 0 0 0 0 0999 V2000\n -1.3769 -1.6510 1.9554 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.6789 -1.1847 0.8309 C 0 0 2 0 0 0 0 0 0 0 0 0\n 0.3705 -0.0588 1.2337 O 0 0 0 0 0 0 0 0 0 0 0 0\n 1.4782 0.0830 0.3406 C ... |
CHEMBL2106051::en4_A3:S;A7:S;A12:S;A18:S;A20:S;A25:S;A27:R;A34:R;A38:S;A40:R;A44:S | CHEMBL2106051 | 4 | 2 | 18,338 | [
"\n RDKit 3D\n\n101106 0 0 0 0 0 0 0 0999 V2000\n 3.3872 -0.4591 2.2486 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.8023 0.0289 1.1525 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.3827 1.6794 1.1213 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.3397 -0.4869 -0.1624 C ... |
CHEMBL2106047::en4_A1:S;A3:S;A6:R;A8:R;A39:R;A41:R;A43:S;A45:R;A47:R;A49:S | CHEMBL2106047 | 4 | 8 | 18,340 | [
"\n RDKit 3D\n\n 92 97 0 0 0 0 0 0 0 0999 V2000\n -9.3524 -0.1828 2.3693 C 0 0 0 0 0 0 0 0 0 0 0 0\n -8.8504 -0.7284 1.0435 C 0 0 2 0 0 0 0 0 0 0 0 0\n -7.4155 -0.7127 0.9192 O 0 0 0 0 0 0 0 0 0 0 0 0\n -6.5552 0.2903 0.3673 C ... |
CHEMBL2106181::en0_A3:R;A6:S;A10:R | CHEMBL2106181 | 0 | 1 | 18,348 | [
"\n RDKit 3D\n\n 27 28 0 0 0 0 0 0 0 0999 V2000\n -1.9432 -0.5360 -1.0405 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.7392 -0.6714 0.1122 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.5236 -1.8747 0.6549 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.9266 0.5580 1.2505 C ... |
CHEMBL2106181::en1_A3:S;A6:R;A10:R | CHEMBL2106181 | 1 | 1 | 18,349 | [
"\n RDKit 3D\n\n 27 28 0 0 0 0 0 0 0 0999 V2000\n 1.3656 -0.5865 1.1955 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.6337 -0.4935 0.0416 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.6806 -0.3191 -1.1563 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.4588 -1.2452 -0.2013 C ... |
CHEMBL2106037::en1_A2:R;A4:R;A6:S;A8:R;A9:S;A13:S;A16:S;A18:R;A21:R;A25:S;A27:R;A28:S | CHEMBL2106037 | 1 | 6 | 18,350 | [
"\n RDKit 3D\n\n 97100 0 0 0 0 0 0 0 0999 V2000\n 9.2460 -1.7311 1.9602 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.6195 -1.8588 0.8576 O 0 0 0 0 0 0 0 0 0 0 0 0\n 7.2969 -1.2440 0.9854 C 0 0 2 0 0 0 0 0 0 0 0 0\n 6.4870 -2.3674 1.5812 C ... |
CHEMBL2106066::en4_A5:R;A11:R;A14:S;A15:S;A17:S;A25:S;A27:S;A29:R;A32:S | CHEMBL2106066 | 4 | 1 | 18,356 | [
"\n RDKit 3D\n\n 65 68 0 0 0 0 0 0 0 0999 V2000\n 3.5386 3.0863 -1.4024 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.2218 1.4338 -1.4929 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.0135 0.9565 -0.1792 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.5504 1.2475 0.8764 O ... |
CHEMBL2106110::en2_A3:R;A16:S;A28:S | CHEMBL2106110 | 2 | 5 | 18,357 | [
"\n RDKit 3D\n\n 59 63 0 0 0 0 0 0 0 0999 V2000\n -3.8081 -2.9537 -1.8495 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.5250 -2.3488 -1.6137 N 0 0 0 0 0 0 0 0 0 0 0 0\n -1.4565 -2.9105 -0.9595 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.2552 -2.0605 -0.4378 C ... |
CHEMBL2106163::en1_A11:R;A14:R | CHEMBL2106163 | 1 | 1 | 18,362 | [
"\n RDKit 3D\n\n 35 36 0 0 0 0 0 0 0 0999 V2000\n 1.9765 1.6756 0.1864 O 0 0 0 0 0 0 0 0 0 0 0 0\n 2.8895 0.4890 -0.0906 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.2278 0.9413 -0.5322 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.9678 2.7081 -0.5001 Br... |
CHEMBL2106047::en3_A1:R;A3:R;A6:S;A8:R;A39:R;A41:R;A43:S;A45:R;A47:R;A49:S | CHEMBL2106047 | 3 | 9 | 18,363 | [
"\n RDKit 3D\n\n 92 97 0 0 0 0 0 0 0 0999 V2000\n -5.5064 2.7727 3.7023 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.4615 2.9502 2.3324 C 0 0 1 0 0 0 0 0 0 0 0 0\n -4.8502 2.1055 1.6009 O 0 0 0 0 0 0 0 0 0 0 0 0\n -4.5840 2.3335 0.2206 C ... |
CHEMBL2106053::en0_A14:R;A19:R | CHEMBL2106053 | 0 | 20 | 18,372 | [
"\n RDKit 3D\n\n128133 0 0 0 0 0 0 0 0999 V2000\n -6.0969 1.6987 1.9229 C 0 0 0 0 0 0 0 0 0 0 0 0\n -6.5709 0.9223 0.8161 N 0 0 0 0 0 0 0 0 0 0 0 0\n -7.6469 0.2343 1.1143 C 0 0 0 0 0 0 0 0 0 0 0 0\n -7.8663 -0.7390 -0.0325 C ... |
CHEMBL2106054::en4_A3:S;A4:S;A5:S;A8:R;A10:R;A12:S;A14:R;A32:S | CHEMBL2106054 | 4 | 5 | 18,392 | [
"\n RDKit 3D\n\n 88 94 0 0 0 0 0 0 0 0999 V2000\n -4.0840 3.1884 0.2148 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.2522 1.7098 0.0829 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.9979 1.8982 -0.4588 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.2730 0.5284 -0.6947 C ... |
CHEMBL2106054::en3_A3:R;A4:R;A5:R;A8:R;A10:R;A12:S;A14:R;A32:S | CHEMBL2106054 | 3 | 5 | 18,397 | [
"\n RDKit 3D\n\n 88 94 0 0 0 0 0 0 0 0999 V2000\n -3.3421 1.0826 2.7018 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.6672 -0.0121 1.7520 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.6867 -0.6774 2.0770 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.9171 -1.6192 1.1018 C ... |
CHEMBL2106248::en1_A3:R;A8:S | CHEMBL2106248 | 1 | 6 | 18,402 | [
"\n RDKit 3D\n\n 35 36 0 0 0 0 0 0 0 0999 V2000\n 2.4695 -1.8266 -0.9530 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.7663 -1.0953 0.0412 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.7272 -1.5570 0.8512 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.6365 0.2106 0.7148 C ... |
CHEMBL2106214::en0_A6:R;A18:S;A19:R;A26:S;A27:S | CHEMBL2106214 | 0 | 1 | 18,408 | [
"\n RDKit 3D\n\n 54 58 0 0 0 0 0 0 0 0999 V2000\n 6.3921 -0.4549 -1.9378 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.2532 -0.1698 -1.8947 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.4695 0.4321 -0.6994 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.1962 -0.1202 -0.8043 N ... |
CHEMBL2106059::en2_A13:R;A16:S;A17:R;A26:R;A28:R;A31:S | CHEMBL2106059 | 2 | 7 | 18,409 | [
"\n RDKit 3D\n\n 77 80 0 0 0 0 0 0 0 0999 V2000\n 7.1228 0.5833 1.8434 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.9175 0.3092 2.2026 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.9067 -0.1792 1.3798 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.3507 -0.4776 -0.0859 C ... |
CHEMBL2106158::en2_A9:R;A11:R;A12:R;A29:R;A31:S;A34:S | CHEMBL2106158 | 2 | 6 | 18,416 | [
"\n RDKit 3D\n\n 74 76 0 0 0 0 0 0 0 0999 V2000\n 5.8086 -2.7052 1.2329 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.1073 -1.6332 0.9917 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.0585 -0.4308 0.9057 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.9200 -0.8283 0.4640 C ... |
CHEMBL2106066::en2_A5:R;A11:S;A14:R;A15:S;A17:S;A25:S;A27:S;A29:R;A32:S | CHEMBL2106066 | 2 | 1 | 18,422 | [
"\n RDKit 3D\n\n 65 68 0 0 0 0 0 0 0 0999 V2000\n -6.1510 2.4700 -0.6725 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.6379 1.8728 -0.9211 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.9331 1.3806 0.2173 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.1673 1.4409 1.3643 O ... |
CHEMBL2106252::en1_A1:R | CHEMBL2106252 | 1 | 1 | 18,423 | [
"\n RDKit 3D\n\n 36 38 0 0 0 0 0 0 0 0999 V2000\n -5.0272 1.4921 0.1433 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.3734 -0.0435 0.7270 C 0 0 1 0 0 0 0 0 0 0 0 0\n -4.9661 -0.9940 -0.0228 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.3249 -2.0147 0.5026 O ... |
CHEMBL2106233::en3_A13:S;A14:R;A17:S;A19:R;A31:R | CHEMBL2106233 | 3 | 1 | 18,424 | [
"\n RDKit 3D\n\n 63 67 0 0 0 0 0 0 0 0999 V2000\n 9.2242 0.7807 0.9636 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.4486 0.3203 -0.1583 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.0429 0.2192 0.2439 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.7654 -0.1049 1.3432 O ... |
CHEMBL2106051::en0_A3:S;A7:S;A12:R;A18:S;A20:S;A25:R;A27:R;A34:R;A38:R;A40:S;A44:R | CHEMBL2106051 | 0 | 2 | 18,425 | [
"\n RDKit 3D\n\n101106 0 0 0 0 0 0 0 0999 V2000\n 3.5649 -1.2594 -1.7546 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.0091 -1.9135 -0.3394 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.3162 -3.2074 -0.2173 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.7896 -1.0686 0.8873 C ... |
CHEMBL2106054::en2_A3:S;A4:R;A5:R;A8:R;A10:R;A12:S;A14:R;A32:S | CHEMBL2106054 | 2 | 8 | 18,427 | [
"\n RDKit 3D\n\n 88 94 0 0 0 0 0 0 0 0999 V2000\n -2.8991 0.8587 2.6881 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.9676 0.1822 1.6470 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.7043 -0.0902 1.8276 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.2021 -0.5525 0.6519 C ... |
CHEMBL2106037::en4_A2:S;A4:R;A6:S;A8:S;A9:S;A13:S;A16:R;A18:S;A21:R;A25:R;A27:R;A28:S | CHEMBL2106037 | 4 | 8 | 18,435 | [
"\n RDKit 3D\n\n 97100 0 0 0 0 0 0 0 0999 V2000\n 6.6644 -1.3957 0.3886 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.5364 -1.9937 1.0647 O 0 0 0 0 0 0 0 0 0 0 0 0\n 4.4358 -0.9694 0.7800 C 0 0 1 0 0 0 0 0 0 0 0 0\n 3.2898 -1.8654 1.0477 C ... |
CHEMBL2106252::en0_A1:S | CHEMBL2106252 | 0 | 1 | 18,443 | [
"\n RDKit 3D\n\n 36 38 0 0 0 0 0 0 0 0999 V2000\n -5.0328 -0.5660 1.2984 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.4148 0.0879 0.2486 C 0 0 2 0 0 0 0 0 0 0 0 0\n -4.9502 -0.1227 -1.0954 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.2224 0.6011 -1.9585 O ... |
CHEMBL2106248::en0_A3:S;A8:S | CHEMBL2106248 | 0 | 4 | 18,444 | [
"\n RDKit 3D\n\n 35 36 0 0 0 0 0 0 0 0999 V2000\n -1.7551 -1.3064 -1.3617 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.2089 -1.3978 0.1461 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.9941 -2.3661 0.5716 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.4268 0.1015 0.7163 C ... |
CHEMBL2106214::en1_A6:R;A18:R;A19:R;A26:S;A27:S | CHEMBL2106214 | 1 | 1 | 18,448 | [
"\n RDKit 3D\n\n 54 58 0 0 0 0 0 0 0 0999 V2000\n 5.4174 -3.0846 0.6753 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.2648 -2.9293 1.0589 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.6647 -1.4206 0.6168 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.4483 -1.7190 0.0094 N ... |
CHEMBL2106037::en3_A2:S;A4:S;A6:R;A8:R;A9:S;A13:R;A16:S;A18:S;A21:S;A25:R;A27:S;A28:R | CHEMBL2106037 | 3 | 8 | 18,449 | [
"\n RDKit 3D\n\n 97100 0 0 0 0 0 0 0 0999 V2000\n 5.1850 1.4575 -3.1503 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.1373 2.2417 -2.5281 O 0 0 0 0 0 0 0 0 0 0 0 0\n 6.9847 2.0378 -1.4608 C 0 0 1 0 0 0 0 0 0 0 0 0\n 8.1686 3.0517 -1.3375 C ... |
CHEMBL2106177::en2_A3:R;A9:S;A11:R;A12:S;A21:S;A23:S;A25:R;A28:R | CHEMBL2106177 | 2 | 1 | 18,457 | [
"\n RDKit 3D\n\n 61 65 0 0 0 0 0 0 0 0999 V2000\n 2.6024 2.6832 0.9560 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.4586 1.8174 -0.2636 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.6596 2.5887 -1.3263 O 0 0 0 0 0 0 0 0 0 0 0 0\n 2.1097 0.5354 -0.2002 C ... |
CHEMBL2106158::en4_A9:R;A11:S;A12:S;A29:R;A31:S;A34:S | CHEMBL2106158 | 4 | 3 | 18,458 | [
"\n RDKit 3D\n\n 74 76 0 0 0 0 0 0 0 0999 V2000\n -7.0644 2.0117 0.6310 C 0 0 0 0 0 0 0 0 0 0 0 0\n -6.9667 0.5864 0.2264 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.7324 -0.0328 0.1496 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.4766 0.4691 -0.2385 C ... |
CHEMBL2106290::en0_A8:S | CHEMBL2106290 | 0 | 1 | 18,461 | [
"\n RDKit 3D\n\n 39 40 0 0 0 0 0 0 0 0999 V2000\n 5.6712 1.6751 0.5303 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.1902 0.5822 1.7266 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.4691 -0.2876 1.1785 O 0 0 0 0 0 0 0 0 0 0 0 0\n 3.2720 -0.0843 0.8623 C ... |
CHEMBL2106290::en1_A8:R | CHEMBL2106290 | 1 | 1 | 18,462 | [
"\n RDKit 3D\n\n 39 40 0 0 0 0 0 0 0 0999 V2000\n 6.4383 1.6243 -0.2128 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.0510 1.7077 0.1136 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.3395 0.7492 -0.2201 O 0 0 0 0 0 0 0 0 0 0 0 0\n 3.2321 0.5642 0.3569 C ... |
CHEMBL2106161::en1_A1:R;A3:S;A5:R;A7:S;A10:R;A11:S;A14:S;A16:R;A20:R | CHEMBL2106161 | 1 | 1 | 18,463 | [
"\n RDKit 3D\n\n 51 55 0 0 0 0 0 0 0 0999 V2000\n -2.1885 2.2945 0.2520 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.7687 0.5978 0.3388 C 0 0 1 0 0 0 0 0 0 0 0 0\n -2.0963 0.2257 1.7086 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.5019 0.1050 1.9539 C ... |
CHEMBL2106037::en2_A2:R;A4:S;A6:S;A8:R;A9:S;A13:R;A16:S;A18:S;A21:S;A25:R;A27:S;A28:R | CHEMBL2106037 | 2 | 8 | 18,464 | [
"\n RDKit 3D\n\n 97100 0 0 0 0 0 0 0 0999 V2000\n -8.9622 -1.4485 1.7337 C 0 0 0 0 0 0 0 0 0 0 0 0\n -8.6680 -1.1100 0.5593 O 0 0 0 0 0 0 0 0 0 0 0 0\n -8.1930 0.4477 0.5157 C 0 0 2 0 0 0 0 0 0 0 0 0\n -8.4106 0.9280 -0.8897 C ... |
CHEMBL2106161::en0_A1:S;A3:S;A5:R;A7:S;A10:R;A11:S;A14:S;A16:R;A20:R | CHEMBL2106161 | 0 | 1 | 18,472 | [
"\n RDKit 3D\n\n 51 55 0 0 0 0 0 0 0 0999 V2000\n 2.2101 -0.8849 -1.3200 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.7463 -0.1087 -0.1702 C 0 0 2 0 0 0 0 0 0 0 0 0\n 2.5106 1.4595 -0.3129 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.9392 1.5064 0.3675 C ... |
Subsets and Splits
No community queries yet
The top public SQL queries from the community will appear here once available.