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 |
|---|---|---|---|---|---|
CHEMBL3039515::en1_A28:R | CHEMBL3039515 | 1 | 8 | 26,698 | [
"\n RDKit 3D\n\n 93 96 0 0 0 0 0 0 0 0999 V2000\n -7.9745 3.0057 -2.0879 C 0 0 0 0 0 0 0 0 0 0 0 0\n -7.8720 1.3201 -2.3137 C 0 0 0 0 0 0 0 0 0 0 0 0\n -6.4348 0.9305 -2.2457 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.7899 0.8850 -0.8172 C ... |
CHEMBL3039528::en1_A5:S;A7:R | CHEMBL3039528 | 1 | 2 | 26,706 | [
"\n RDKit 3D\n\n 52 55 0 0 0 0 0 0 0 0999 V2000\n -4.7802 0.2114 1.0349 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.1049 -0.7659 0.0680 N 0 0 0 0 0 0 0 0 0 0 0 0\n -3.3756 -1.7240 0.5492 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.8976 -1.4568 1.1117 C ... |
CHEMBL3039528::en0_A5:R;A7:R | CHEMBL3039528 | 0 | 2 | 26,708 | [
"\n RDKit 3D\n\n 52 55 0 0 0 0 0 0 0 0999 V2000\n -4.4511 -1.9446 -0.7169 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.2832 -1.2103 -0.3922 N 0 0 0 0 0 0 0 0 0 0 0 0\n -2.2123 -1.6161 0.3992 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.0363 -0.6487 0.7762 C ... |
CHEMBL3039516::en0_A21:S;A23:S;A35:R | CHEMBL3039516 | 0 | 14 | 26,710 | [
"\n RDKit 3D\n\n 80 81 0 0 0 0 0 0 0 0999 V2000\n 10.2748 3.3682 -1.1493 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.9462 2.6448 -1.2507 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.5453 1.8476 -0.1939 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.3725 0.4788 -0.3048 C ... |
CHEMBL300049::en4_A2:S;A6:R;A8:R;A10:R;A12:S;A17:R;A20:S;A22:S;A24:R;A26:S;A29:S;A34:R;A36:R;A43:S;A45:R;A47:S | CHEMBL300049 | 4 | 2 | 26,724 | [
"\n RDKit 3D\n\n116119 0 0 0 0 0 0 0 0999 V2000\n -4.2254 -6.0093 2.3997 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.9288 -5.0734 1.5073 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.7629 -3.9071 1.8558 C 0 0 2 0 0 0 0 0 0 0 0 0\n -2.9635 -2.6735 1.2343 O ... |
CHEMBL300337::en3_A7:R;A19:S;A29:R;A37:S;A39:R | CHEMBL300337 | 3 | 8 | 26,726 | [
"\n RDKit 3D\n\n103105 0 0 0 0 0 0 0 0999 V2000\n -5.9088 -0.7788 -5.8796 C 0 0 0 0 0 0 0 0 0 0 0 0\n -6.5102 -0.9655 -4.5520 O 0 0 0 0 0 0 0 0 0 0 0 0\n -5.9162 -0.0908 -3.4999 C 0 0 0 0 0 0 0 0 0 0 0 0\n -6.5844 -0.1067 -2.3293 C ... |
CHEMBL300337::en1_A7:R;A19:R;A29:R;A37:S;A39:R | CHEMBL300337 | 1 | 15 | 26,734 | [
"\n RDKit 3D\n\n103105 0 0 0 0 0 0 0 0999 V2000\n 7.0030 3.6380 1.9488 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.0401 2.6353 0.8999 O 0 0 0 0 0 0 0 0 0 0 0 0\n 5.9285 2.8415 0.1565 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.0415 2.0201 -1.0010 C ... |
CHEMBL3039528::en2_A5:R;A7:S | CHEMBL3039528 | 2 | 2 | 26,749 | [
"\n RDKit 3D\n\n 52 55 0 0 0 0 0 0 0 0999 V2000\n -5.3978 0.1558 0.7864 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.9213 -0.3720 0.6516 N 0 0 0 0 0 0 0 0 0 0 0 0\n -3.0226 0.7958 1.3150 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.4832 0.3163 1.2271 C ... |
CHEMBL3039516::en3_A21:R;A23:R;A35:R | CHEMBL3039516 | 3 | 14 | 26,751 | [
"\n RDKit 3D\n\n 80 81 0 0 0 0 0 0 0 0999 V2000\n -12.6944 0.5678 1.6705 C 0 0 0 0 0 0 0 0 0 0 0 0\n -11.3554 -0.4856 1.6211 C 0 0 0 0 0 0 0 0 0 0 0 0\n -11.0986 -0.6754 0.1617 C 0 0 0 0 0 0 0 0 0 0 0 0\n -9.8758 -1.7177 -0.0241 C ... |
CHEMBL3039531::en1_A21:S | CHEMBL3039531 | 1 | 4 | 26,765 | [
"\n RDKit 3D\n\n 50 52 0 0 0 0 0 0 0 0999 V2000\n -6.4161 1.0880 -1.6944 C 0 0 0 0 0 0 0 0 0 0 0 0\n -6.1086 -0.3558 -0.7835 C 0 0 0 0 0 0 0 0 0 0 0 0\n -7.1217 -1.0005 -0.5120 C 0 0 0 0 0 0 0 0 0 0 0 0\n -8.2709 -0.7408 -0.9994 F ... |
CHEMBL3039516::en1_A21:R;A23:S;A35:R | CHEMBL3039516 | 1 | 14 | 26,769 | [
"\n RDKit 3D\n\n 80 81 0 0 0 0 0 0 0 0999 V2000\n 10.7362 1.2986 -0.3237 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.3326 1.3315 -0.4348 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.5939 1.5138 0.8791 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.1952 1.8198 0.7281 C ... |
CHEMBL3039528::en3_A5:S;A7:S | CHEMBL3039528 | 3 | 1 | 26,783 | [
"\n RDKit 3D\n\n 52 55 0 0 0 0 0 0 0 0999 V2000\n -4.1202 -1.7872 1.3365 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.9689 -1.0434 1.1833 N 0 0 0 0 0 0 0 0 0 0 0 0\n -3.1271 0.4272 1.8665 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.7075 1.1333 1.9526 C ... |
CHEMBL3039531::en0_A21:R | CHEMBL3039531 | 0 | 4 | 26,784 | [
"\n RDKit 3D\n\n 50 52 0 0 0 0 0 0 0 0999 V2000\n 5.6402 -0.1379 2.0225 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.7287 0.2077 0.7265 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.7636 1.2452 0.2641 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.8681 1.5093 1.1032 F ... |
CHEMBL296588::en1_A7:R;A11:S;A15:R;A20:R;A26:R;A31:R;A36:R | CHEMBL296588 | 1 | 11 | 26,788 | [
"\n RDKit 3D\n\n111110 0 0 0 0 0 0 0 0999 V2000\n 5.2336 2.7238 -5.2483 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.7426 1.8888 -3.8239 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.4347 0.7521 -4.0743 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.6403 1.9136 -2.9037 C ... |
CHEMBL296588::en3_A7:R;A11:R;A15:R;A20:R;A26:R;A31:R;A36:R | CHEMBL296588 | 3 | 8 | 26,799 | [
"\n RDKit 3D\n\n111110 0 0 0 0 0 0 0 0999 V2000\n -8.2041 0.2019 6.1505 C 0 0 0 0 0 0 0 0 0 0 0 0\n -8.1052 0.4287 4.7889 C 0 0 0 0 0 0 0 0 0 0 0 0\n -9.1051 -0.1514 3.9874 C 0 0 0 0 0 0 0 0 0 0 0 0\n -6.5889 0.4242 4.1836 C ... |
CHEMBL296588::en0_A7:S;A11:S;A15:R;A20:R;A26:R;A31:R;A36:R | CHEMBL296588 | 0 | 11 | 26,807 | [
"\n RDKit 3D\n\n111110 0 0 0 0 0 0 0 0999 V2000\n -11.5134 -0.7385 -2.3887 C 0 0 0 0 0 0 0 0 0 0 0 0\n -10.3876 -0.1104 -3.0395 C 0 0 0 0 0 0 0 0 0 0 0 0\n -10.4686 1.5837 -2.6762 C 0 0 0 0 0 0 0 0 0 0 0 0\n -8.8535 -0.4533 -2.7942 C ... |
CHEMBL3039516::en2_A21:S;A23:R;A35:R | CHEMBL3039516 | 2 | 16 | 26,818 | [
"\n RDKit 3D\n\n 80 81 0 0 0 0 0 0 0 0999 V2000\n -8.4684 -2.5299 -1.9227 C 0 0 0 0 0 0 0 0 0 0 0 0\n -7.3351 -1.7338 -1.3267 C 0 0 0 0 0 0 0 0 0 0 0 0\n -7.0313 -1.6250 0.1687 C 0 0 0 0 0 0 0 0 0 0 0 0\n -8.1460 -1.3510 1.0637 C ... |
CHEMBL3039514::en3_A5:R;A12:S;A23:R;A40:S;A47:R | CHEMBL3039514 | 3 | 5 | 26,834 | [
"\n RDKit 3D\n\n120128 0 0 0 0 0 0 0 0999 V2000\n 14.9344 -4.1420 0.0770 C 0 0 0 0 0 0 0 0 0 0 0 0\n 14.1825 -3.1995 0.2948 O 0 0 0 0 0 0 0 0 0 0 0 0\n 13.1138 -2.9980 -0.5096 C 0 0 0 0 0 0 0 0 0 0 0 0\n 12.9237 -3.9232 -1.2762 O ... |
CHEMBL3039514::en4_A5:S;A12:R;A23:S;A40:S;A47:R | CHEMBL3039514 | 4 | 3 | 26,839 | [
"\n RDKit 3D\n\n120128 0 0 0 0 0 0 0 0999 V2000\n 11.9234 -2.8510 2.3300 C 0 0 0 0 0 0 0 0 0 0 0 0\n 11.5055 -1.7669 2.0975 O 0 0 0 0 0 0 0 0 0 0 0 0\n 12.1179 -0.9681 1.0101 C 0 0 0 0 0 0 0 0 0 0 0 0\n 13.0754 -1.5252 0.3679 O ... |
CHEMBL3039509::en4_A2:S;A7:R;A9:R;A11:R;A13:R;A15:S;A17:S;A19:R;A23:S;A25:R;A35:S;A44:R | CHEMBL3039509 | 4 | 1 | 26,842 | [
"\n RDKit 3D\n\n123126 0 0 0 0 0 0 0 0999 V2000\n -5.9591 -0.3180 -3.0244 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.5307 0.1991 -2.8483 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.0858 0.8924 -1.4572 C 0 0 2 0 0 0 0 0 0 0 0 0\n -2.6356 1.2724 -1.6092 O ... |
CHEMBL3039514::en1_A5:R;A12:R;A23:R;A40:S;A47:R | CHEMBL3039514 | 1 | 4 | 26,843 | [
"\n RDKit 3D\n\n120128 0 0 0 0 0 0 0 0999 V2000\n 14.9799 -0.3074 2.1779 C 0 0 0 0 0 0 0 0 0 0 0 0\n 14.1304 -1.0290 1.3526 O 0 0 0 0 0 0 0 0 0 0 0 0\n 12.9086 -1.0395 1.8047 C 0 0 0 0 0 0 0 0 0 0 0 0\n 12.6101 -0.8239 2.9191 O ... |
CHEMBL3039514::en0_A5:S;A12:R;A23:R;A40:S;A47:R | CHEMBL3039514 | 0 | 6 | 26,847 | [
"\n RDKit 3D\n\n120128 0 0 0 0 0 0 0 0999 V2000\n -12.0441 2.4165 -3.3858 C 0 0 0 0 0 0 0 0 0 0 0 0\n -11.4240 1.1437 -2.5233 O 0 0 0 0 0 0 0 0 0 0 0 0\n -11.7330 1.3580 -1.2182 C 0 0 0 0 0 0 0 0 0 0 0 0\n -12.3599 2.1451 -0.7011 O ... |
CHEMBL3039516::en4_A21:S;A23:S;A35:S | CHEMBL3039516 | 4 | 12 | 26,853 | [
"\n RDKit 3D\n\n 80 81 0 0 0 0 0 0 0 0999 V2000\n -10.8207 3.2857 0.8380 C 0 0 0 0 0 0 0 0 0 0 0 0\n -10.3413 2.2630 -0.2774 C 0 0 0 0 0 0 0 0 0 0 0 0\n -10.4039 0.9818 0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0\n -9.9771 0.0753 -1.2135 C ... |
CHEMBL3039519::en2_A5:S;A12:S;A31:S;A38:R | CHEMBL3039519 | 2 | 9 | 26,865 | [
"\n RDKit 3D\n\n111119 0 0 0 0 0 0 0 0999 V2000\n 10.8346 -4.1932 0.6870 C 0 0 0 0 0 0 0 0 0 0 0 0\n 11.7610 -3.2624 0.5900 O 0 0 0 0 0 0 0 0 0 0 0 0\n 11.2703 -1.8636 0.9611 C 0 0 0 0 0 0 0 0 0 0 0 0\n 10.2259 -1.7708 1.3943 O ... |
CHEMBL3039518::en0_A39:R | CHEMBL3039518 | 0 | 16 | 26,874 | [
"\n RDKit 3D\n\n 95100 0 0 0 0 0 0 0 0999 V2000\n 3.2800 -0.4355 -3.6066 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.4048 -1.0005 -2.6204 O 0 0 0 0 0 0 0 0 0 0 0 0\n 4.1054 -1.2847 -1.4052 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.8847 -1.4568 -0.9529 C ... |
CHEMBL3040926::en0_A8:R | CHEMBL3040926 | 0 | 4 | 26,890 | [
"\n RDKit 3D\n\n 31 30 0 0 0 0 0 0 0 0999 V2000\n 4.5492 -0.2033 1.3345 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.6661 0.0941 0.4039 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.8697 1.4640 -0.0906 N 0 0 0 0 0 0 0 0 0 0 0 0\n 2.7800 -0.6197 0.1113 N ... |
CHEMBL300049::en2_A2:S;A6:S;A8:R;A10:R;A12:R;A17:R;A20:R;A22:R;A24:S;A26:S;A29:S;A34:R;A36:R;A43:S;A45:S;A47:R | CHEMBL300049 | 2 | 1 | 26,894 | [
"\n RDKit 3D\n\n116119 0 0 0 0 0 0 0 0999 V2000\n -5.6154 5.1610 -0.6712 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.8278 4.1122 0.4846 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.2960 4.0531 0.1990 C 0 0 2 0 0 0 0 0 0 0 0 0\n -2.8167 2.9554 1.0940 O ... |
CHEMBL303960::en0_A9:S;A13:S;A14:R;A19:R | CHEMBL303960 | 0 | 6 | 26,895 | [
"\n RDKit 3D\n\n 65 66 0 0 0 0 0 0 0 0999 V2000\n -7.8563 0.3276 2.3193 C 0 0 0 0 0 0 0 0 0 0 0 0\n -8.1668 0.3448 1.0944 O 0 0 0 0 0 0 0 0 0 0 0 0\n -8.0754 -0.6009 0.2949 C 0 0 0 0 0 0 0 0 0 0 0 0\n -6.5736 -1.0666 -0.0114 C ... |
CHEMBL296588::en2_A7:S;A11:R;A15:R;A20:R;A26:R;A31:R;A36:R | CHEMBL296588 | 2 | 12 | 26,901 | [
"\n RDKit 3D\n\n111110 0 0 0 0 0 0 0 0999 V2000\n 6.9245 3.2479 -0.3466 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.3734 2.5850 0.2700 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.9654 3.8006 1.2715 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.3754 1.3686 0.8911 C ... |
CHEMBL3039598::en1_A5:S;A7:R;A24:S;A32:R | CHEMBL3039598 | 1 | 5 | 26,913 | [
"\n RDKit 3D\n\n 85 87 0 0 0 0 0 0 0 0999 V2000\n -1.9502 6.6509 -2.0180 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.4255 5.2127 -1.1487 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.5426 4.7828 -0.4254 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.6225 4.9362 -0.6306 O ... |
CHEMBL3040926::en1_A8:S | CHEMBL3040926 | 1 | 3 | 26,918 | [
"\n RDKit 3D\n\n 31 30 0 0 0 0 0 0 0 0999 V2000\n 4.6940 -1.2732 -0.7759 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.8045 -0.3483 -0.3925 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.0963 0.9507 0.2087 N 0 0 0 0 0 0 0 0 0 0 0 0\n 2.6720 -0.3486 -0.9323 N ... |
CHEMBL3039519::en3_A5:R;A12:S;A31:S;A38:R | CHEMBL3039519 | 3 | 7 | 26,921 | [
"\n RDKit 3D\n\n111119 0 0 0 0 0 0 0 0999 V2000\n -10.0233 2.2720 3.1495 C 0 0 0 0 0 0 0 0 0 0 0 0\n -10.9228 1.0585 3.1505 O 0 0 0 0 0 0 0 0 0 0 0 0\n -11.2797 0.9562 1.9004 C 0 0 0 0 0 0 0 0 0 0 0 0\n -10.8112 1.5053 0.8998 O ... |
CHEMBL3039519::en1_A5:R;A12:R;A31:S;A38:R | CHEMBL3039519 | 1 | 8 | 26,928 | [
"\n RDKit 3D\n\n111119 0 0 0 0 0 0 0 0999 V2000\n -7.4980 2.2180 -1.0276 C 0 0 0 0 0 0 0 0 0 0 0 0\n -8.0379 1.3953 0.1879 O 0 0 0 0 0 0 0 0 0 0 0 0\n -9.2551 1.1571 -0.0542 C 0 0 0 0 0 0 0 0 0 0 0 0\n -9.8056 1.3546 -1.0595 O ... |
CHEMBL3039733::en1_A1:S;A6:S;A16:R | CHEMBL3039733 | 1 | 1 | 26,936 | [
"\n RDKit 3D\n\n 61 64 0 0 0 0 0 0 0 0999 V2000\n 1.7038 -1.9316 1.1032 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.0387 -1.2862 -0.0378 C 0 0 1 0 0 0 0 0 0 0 0 0\n 1.0835 0.1179 -0.0976 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.2075 -0.3515 -0.0241 N ... |
CHEMBL304087::en1_A19:S | CHEMBL304087 | 1 | 4 | 26,937 | [
"\n RDKit 3D\n\n 57 60 0 0 0 0 0 0 0 0999 V2000\n -6.7767 -1.3904 0.9780 C 0 0 0 0 0 0 0 0 0 0 0 0\n -6.9434 -0.4598 0.2787 O 0 0 0 0 0 0 0 0 0 0 0 0\n -5.8984 0.5556 -0.0840 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.5018 0.3115 0.3287 C ... |
CHEMBL305666::en0_A2:R | CHEMBL305666 | 0 | 2 | 26,941 | [
"\n RDKit 3D\n\n 68 74 0 0 0 0 0 0 0 0999 V2000\n 7.4182 -1.5360 -1.5528 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.0261 -1.7191 -1.0801 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.7859 -0.7184 0.2216 C 0 0 2 0 0 0 0 0 0 0 0 0\n 6.4176 0.5250 0.1687 O ... |
CHEMBL3039519::en4_A5:S;A12:R;A31:R;A38:R | CHEMBL3039519 | 4 | 8 | 26,943 | [
"\n RDKit 3D\n\n111119 0 0 0 0 0 0 0 0999 V2000\n -9.4816 2.3104 2.9037 C 0 0 0 0 0 0 0 0 0 0 0 0\n -10.3086 2.0145 1.9247 O 0 0 0 0 0 0 0 0 0 0 0 0\n -10.9081 1.0477 1.7553 C 0 0 0 0 0 0 0 0 0 0 0 0\n -10.6074 0.0148 2.3952 O ... |
CHEMBL305666::en1_A2:S | CHEMBL305666 | 1 | 3 | 26,951 | [
"\n RDKit 3D\n\n 68 74 0 0 0 0 0 0 0 0999 V2000\n 7.3543 -0.6023 2.2604 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.0094 -1.0417 1.9052 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.7985 -0.3240 0.4493 C 0 0 1 0 0 0 0 0 0 0 0 0\n 5.9948 1.0491 0.4032 O ... |
CHEMBL3039530::en0_A6:S | CHEMBL3039530 | 0 | 11 | 26,954 | [
"\n RDKit 3D\n\n 63 65 0 0 0 0 0 0 0 0999 V2000\n -8.8877 3.7478 -0.1342 O 0 0 0 0 0 0 0 0 0 0 0 0\n -8.0413 2.6080 0.0949 C 0 0 0 0 0 0 0 0 0 0 0 0\n -7.3398 2.4090 1.3030 C 0 0 0 0 0 0 0 0 0 0 0 0\n -6.4392 1.3015 1.3305 C ... |
CHEMBL304087::en0_A19:R | CHEMBL304087 | 0 | 6 | 26,965 | [
"\n RDKit 3D\n\n 57 60 0 0 0 0 0 0 0 0999 V2000\n -5.2930 2.2335 2.0225 C 0 0 0 0 0 0 0 0 0 0 0 0\n -6.2449 1.2462 1.5997 O 0 0 0 0 0 0 0 0 0 0 0 0\n -5.9821 0.6269 0.5747 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.6541 0.4683 -0.0452 C ... |
CHEMBL3039733::en0_A1:R;A6:S;A16:R | CHEMBL3039733 | 0 | 4 | 26,971 | [
"\n RDKit 3D\n\n 61 64 0 0 0 0 0 0 0 0999 V2000\n 1.4120 2.0323 2.3590 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.1487 0.9882 1.3737 C 0 0 2 0 0 0 0 0 0 0 0 0\n 1.2392 1.0426 0.1498 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.0176 0.6690 0.5487 N ... |
CHEMBL305686::en0_A10:R;A12:S;A16:S | CHEMBL305686 | 0 | 2 | 26,975 | [
"\n RDKit 3D\n\n 31 33 0 0 0 0 0 0 0 0999 V2000\n 4.5175 0.5645 -1.3243 N 0 0 0 0 0 0 0 0 0 0 0 0\n 3.7372 -0.2062 -0.3686 C 0 0 0 0 0 3 0 0 0 0 0 0\n 4.2256 -0.8504 0.5346 N 0 0 0 0 0 0 0 0 0 0 0 0\n 3.4581 -1.4645 1.3640 C ... |
CHEMBL3039518::en1_A39:S | CHEMBL3039518 | 1 | 18 | 26,977 | [
"\n RDKit 3D\n\n 95100 0 0 0 0 0 0 0 0999 V2000\n 4.4525 -0.8227 4.2907 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.6565 -1.7039 3.1674 O 0 0 0 0 0 0 0 0 0 0 0 0\n 3.7863 -1.2189 2.1732 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.8481 -0.3292 2.3087 C ... |
CHEMBL3039733::en2_A1:R;A6:R;A16:S | CHEMBL3039733 | 2 | 4 | 26,995 | [
"\n RDKit 3D\n\n 61 64 0 0 0 0 0 0 0 0999 V2000\n 3.1193 1.6753 1.0977 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.1937 0.4414 0.7135 C 0 0 2 0 0 0 0 0 0 0 0 0\n 0.7998 1.0239 1.1636 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.1091 0.1867 0.4749 N ... |
CHEMBL303960::en4_A9:S;A13:S;A14:S;A19:R | CHEMBL303960 | 4 | 8 | 26,999 | [
"\n RDKit 3D\n\n 65 66 0 0 0 0 0 0 0 0999 V2000\n 7.3739 3.4494 -0.2593 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.7122 1.9065 0.1641 O 0 0 0 0 0 0 0 0 0 0 0 0\n 7.1068 1.7051 1.3444 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.6809 1.6876 1.2348 C ... |
CHEMBL303960::en2_A9:S;A13:R;A14:R;A19:R | CHEMBL303960 | 2 | 7 | 27,007 | [
"\n RDKit 3D\n\n 65 66 0 0 0 0 0 0 0 0999 V2000\n 6.8660 -1.8376 0.6596 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.6860 -1.3849 1.9806 O 0 0 0 0 0 0 0 0 0 0 0 0\n 5.4422 -0.5694 2.0220 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.4160 0.6075 1.1330 C ... |
CHEMBL303960::en1_A9:R;A13:S;A14:R;A19:R | CHEMBL303960 | 1 | 7 | 27,014 | [
"\n RDKit 3D\n\n 65 66 0 0 0 0 0 0 0 0999 V2000\n -7.5632 -1.5998 -2.5641 C 0 0 0 0 0 0 0 0 0 0 0 0\n -8.3124 -0.8907 -1.7882 O 0 0 0 0 0 0 0 0 0 0 0 0\n -8.3910 -0.9395 -0.4055 C 0 0 0 0 0 0 0 0 0 0 0 0\n -7.0045 -0.8785 0.3418 C ... |
CHEMBL3039509::en3_A2:S;A7:S;A9:R;A11:S;A13:R;A15:R;A17:R;A19:S;A23:S;A25:R;A35:S;A44:R | CHEMBL3039509 | 3 | 1 | 27,021 | [
"\n RDKit 3D\n\n123126 0 0 0 0 0 0 0 0999 V2000\n 4.8115 -4.0476 -1.2139 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.8599 -2.7265 -0.9827 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.0749 -2.0651 0.2232 C 0 0 2 0 0 0 0 0 0 0 0 0\n 2.7837 -2.1468 -0.2164 O ... |
CHEMBL300049::en1_A2:S;A6:S;A8:R;A10:S;A12:R;A17:S;A20:S;A22:S;A24:S;A26:R;A29:R;A34:S;A36:S;A43:S;A45:R;A47:S | CHEMBL300049 | 1 | 2 | 27,022 | [
"\n RDKit 3D\n\n116119 0 0 0 0 0 0 0 0999 V2000\n -4.1399 2.0538 -0.7551 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.7022 2.5438 -0.4622 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.5904 2.0354 -1.2924 C 0 0 2 0 0 0 0 0 0 0 0 0\n -1.5115 0.6358 -0.7982 O ... |
CHEMBL300049::en0_A2:R;A6:R;A8:R;A10:S;A12:R;A17:S;A20:S;A22:S;A24:R;A26:S;A29:S;A34:R;A36:R;A43:S;A45:S;A47:R | CHEMBL300049 | 0 | 1 | 27,024 | [
"\n RDKit 3D\n\n116119 0 0 0 0 0 0 0 0999 V2000\n -6.5285 -3.9006 -0.3162 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.3456 -3.1238 0.2010 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.0555 -3.0185 -0.6936 C 0 0 1 0 0 0 0 0 0 0 0 0\n -3.2055 -1.8569 -0.4289 O ... |
CHEMBL306280::en0_A2:S | CHEMBL306280 | 0 | 1 | 27,025 | [
"\n RDKit 3D\n\n 45 49 0 0 0 0 0 0 0 0999 V2000\n -4.8623 2.1124 0.5234 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.5593 1.0420 0.9208 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.1967 0.2840 -0.2593 C 0 0 2 0 0 0 0 0 0 0 0 0\n -2.6771 0.9606 -1.3802 O ... |
CHEMBL305686::en2_A10:R;A12:R;A16:S | CHEMBL305686 | 2 | 1 | 27,026 | [
"\n RDKit 3D\n\n 31 33 0 0 0 0 0 0 0 0999 V2000\n 4.9802 -0.8613 0.2936 N 0 0 0 0 0 0 0 0 0 0 0 0\n 3.9714 -0.3043 0.2005 C 0 0 0 0 0 3 0 0 0 0 0 0\n 4.1538 1.1615 -0.2559 N 0 0 0 0 0 0 0 0 0 0 0 0\n 3.1648 1.8634 -0.4895 C ... |
CHEMBL305686::en3_A10:S;A12:R;A16:S | CHEMBL305686 | 3 | 2 | 27,027 | [
"\n RDKit 3D\n\n 31 33 0 0 0 0 0 0 0 0999 V2000\n 4.9394 -0.1187 -1.0804 N 0 0 0 0 0 0 0 0 0 0 0 0\n 4.0127 -0.2852 -0.0960 C 0 0 0 0 0 3 0 0 0 0 0 0\n 4.3149 -0.1148 1.2020 N 0 0 0 0 0 0 0 0 0 0 0 0\n 3.4056 -0.1327 2.0716 C ... |
CHEMBL300049::en3_A2:R;A6:S;A8:S;A10:R;A12:R;A17:S;A20:S;A22:S;A24:R;A26:S;A29:S;A34:R;A36:R;A43:R;A45:S;A47:R | CHEMBL300049 | 3 | 2 | 27,029 | [
"\n RDKit 3D\n\n116119 0 0 0 0 0 0 0 0999 V2000\n -3.2588 0.5370 3.1461 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.2561 -0.4750 2.3480 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.9191 -1.4774 1.7064 C 0 0 1 0 0 0 0 0 0 0 0 0\n -1.9632 -1.9300 0.6410 O ... |
CHEMBL305686::en4_A10:R;A12:S;A16:R | CHEMBL305686 | 4 | 2 | 27,031 | [
"\n RDKit 3D\n\n 31 33 0 0 0 0 0 0 0 0999 V2000\n -4.6930 1.0531 -1.9284 N 0 0 0 0 0 0 0 0 0 0 0 0\n -3.8907 0.1949 -0.8954 C 0 0 0 0 0 3 0 0 0 0 0 0\n -4.5032 -0.4175 -0.0691 N 0 0 0 0 0 0 0 0 0 0 0 0\n -3.7215 -1.1311 0.8258 C ... |
CHEMBL305686::en1_A10:S;A12:S;A16:S | CHEMBL305686 | 1 | 2 | 27,033 | [
"\n RDKit 3D\n\n 31 33 0 0 0 0 0 0 0 0999 V2000\n 4.7262 1.0803 -1.6889 N 0 0 0 0 0 0 0 0 0 0 0 0\n 3.9317 0.3785 -0.7008 C 0 0 0 0 0 3 0 0 0 0 0 0\n 4.4169 0.0632 0.4271 N 0 0 0 0 0 0 0 0 0 0 0 0\n 3.6449 -0.5084 1.2802 C ... |
CHEMBL307429::en2_A2:S;A5:R;A7:S;A9:R | CHEMBL307429 | 2 | 1 | 27,035 | [
"\n RDKit 3D\n\n 24 24 0 0 0 0 0 0 0 0999 V2000\n 3.1538 0.1572 -1.0817 O 0 0 0 0 0 0 0 0 0 0 0 0\n 2.4672 0.2938 0.1452 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.0032 0.6063 -0.1663 C 0 0 2 0 0 0 0 0 0 0 0 0\n 0.4181 1.3207 0.8749 N ... |
CHEMBL3039530::en1_A6:R | CHEMBL3039530 | 1 | 14 | 27,036 | [
"\n RDKit 3D\n\n 63 65 0 0 0 0 0 0 0 0999 V2000\n -3.0241 4.0473 0.9397 O 0 0 0 0 0 0 0 0 0 0 0 0\n -3.3682 2.7147 0.9808 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.5529 1.7162 1.1079 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.0152 0.4523 1.0007 C ... |
CHEMBL306280::en1_A2:R | CHEMBL306280 | 1 | 1 | 27,050 | [
"\n RDKit 3D\n\n 45 49 0 0 0 0 0 0 0 0999 V2000\n -4.3796 2.2249 1.4946 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.9998 1.3944 1.0853 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.2052 0.3249 0.2417 C 0 0 1 0 0 0 0 0 0 0 0 0\n -4.1740 -0.4655 0.8443 O ... |
CHEMBL305904::en0_A2:S;A11:S;A12:S | CHEMBL305904 | 0 | 1 | 27,051 | [
"\n RDKit 3D\n\n 42 44 0 0 0 0 0 0 0 0999 V2000\n 2.7147 -2.6716 -1.1635 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.5570 -2.0592 -1.3892 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.2538 -0.8018 -0.3294 C 0 0 2 0 0 0 0 0 0 0 0 0\n 2.5285 0.0398 -0.0022 C ... |
CHEMBL3039598::en0_A5:R;A7:R;A24:S;A32:R | CHEMBL3039598 | 0 | 7 | 27,052 | [
"\n RDKit 3D\n\n 85 87 0 0 0 0 0 0 0 0999 V2000\n 0.2806 3.9228 -4.0923 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.1198 2.2645 -3.6080 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.9885 2.1178 -2.4116 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.1144 1.4826 -2.4555 O ... |
CHEMBL305904::en4_A2:S;A11:S;A12:R | CHEMBL305904 | 4 | 1 | 27,059 | [
"\n RDKit 3D\n\n 42 44 0 0 0 0 0 0 0 0999 V2000\n -3.3658 -2.3114 0.5210 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.9371 -1.9630 1.0925 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.4187 -0.5682 0.2253 C 0 0 2 0 0 0 0 0 0 0 0 0\n -2.3962 0.4775 0.1279 C ... |
CHEMBL305904::en2_A2:S;A11:R;A12:S | CHEMBL305904 | 2 | 1 | 27,060 | [
"\n RDKit 3D\n\n 42 44 0 0 0 0 0 0 0 0999 V2000\n 2.0117 2.8575 -1.0255 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.1379 1.4248 -1.8089 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.2759 0.5061 -1.2927 C 0 0 2 0 0 0 0 0 0 0 0 0\n 1.9063 -0.1268 -0.0126 C ... |
CHEMBL305904::en3_A2:R;A11:R;A12:S | CHEMBL305904 | 3 | 1 | 27,061 | [
"\n RDKit 3D\n\n 42 44 0 0 0 0 0 0 0 0999 V2000\n -1.9219 -2.1833 -1.2279 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.7277 -2.1117 0.3700 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.6166 -0.3841 0.6877 C 0 0 1 0 0 0 0 0 0 0 0 0\n -2.7202 0.3122 0.1022 C ... |
CHEMBL307429::en0_A2:S;A5:S;A7:S;A9:R | CHEMBL307429 | 0 | 1 | 27,062 | [
"\n RDKit 3D\n\n 24 24 0 0 0 0 0 0 0 0999 V2000\n -3.0939 -0.9237 0.4783 O 0 0 0 0 0 0 0 0 0 0 0 0\n -1.9779 -0.1734 0.6961 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.1044 0.0578 -0.6021 C 0 0 2 0 0 0 0 0 0 0 0 0\n -0.4639 -1.3100 -0.8205 N ... |
CHEMBL3039598::en3_A5:S;A7:S;A24:S;A32:R | CHEMBL3039598 | 3 | 9 | 27,063 | [
"\n RDKit 3D\n\n 85 87 0 0 0 0 0 0 0 0999 V2000\n -2.6239 6.3243 1.3419 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.1316 4.7362 1.6405 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.2736 3.9030 0.9358 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.9877 3.8323 0.9193 O ... |
CHEMBL307429::en1_A2:R;A5:S;A7:S;A9:R | CHEMBL307429 | 1 | 1 | 27,072 | [
"\n RDKit 3D\n\n 24 24 0 0 0 0 0 0 0 0999 V2000\n 2.8391 -1.3485 -0.5871 O 0 0 0 0 0 0 0 0 0 0 0 0\n 2.3496 -0.3156 -0.1426 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.8530 -0.1466 -0.2406 C 0 0 1 0 0 0 0 0 0 0 0 0\n 0.4591 -1.2149 0.6690 N ... |
CHEMBL3086524::en1_A6:R;A8:S;A10:S | CHEMBL3086524 | 1 | 1 | 27,073 | [
"\n RDKit 3D\n\n 30 31 0 0 0 0 0 0 0 0999 V2000\n 4.7237 -1.1529 -0.1992 N 0 0 0 0 0 0 0 0 0 0 0 0\n 3.4752 -1.1871 -0.2501 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.8669 -1.9206 -0.8949 N 0 0 0 0 0 0 0 0 0 0 0 0\n 1.5805 -1.9505 -0.9532 C ... |
CHEMBL305904::en1_A2:R;A11:S;A12:S | CHEMBL305904 | 1 | 1 | 27,074 | [
"\n RDKit 3D\n\n 42 44 0 0 0 0 0 0 0 0999 V2000\n -3.2877 -1.9581 -1.3344 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.7047 -2.1225 0.2081 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.6389 -0.7904 0.4442 C 0 0 1 0 0 0 0 0 0 0 0 0\n -2.1082 0.5100 -0.0041 C ... |
CHEMBL3039522::en3_A2:R;A6:R;A14:R;A17:S;A32:R;A34:S;A40:S;A46:S | CHEMBL3039522 | 3 | 14 | 27,075 | [
"\n RDKit 3D\n\n114119 0 0 0 0 0 0 0 0999 V2000\n 3.1110 4.3721 -0.5121 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.4892 2.8277 -0.3210 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.4835 1.8507 -0.2419 C 0 0 1 0 0 0 0 0 0 0 0 0\n 4.6134 1.9217 -1.2307 N ... |
CHEMBL307429::en3_A2:R;A5:R;A7:S;A9:R | CHEMBL307429 | 3 | 1 | 27,089 | [
"\n RDKit 3D\n\n 24 24 0 0 0 0 0 0 0 0999 V2000\n -3.1966 -1.2795 0.3730 O 0 0 0 0 0 0 0 0 0 0 0 0\n -2.2430 -0.7995 -0.3931 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.4051 0.4781 0.3511 C 0 0 1 0 0 0 0 0 0 0 0 0\n -0.6525 -0.1832 1.4884 N ... |
CHEMBL307429::en4_A2:S;A5:S;A7:R;A9:R | CHEMBL307429 | 4 | 1 | 27,090 | [
"\n RDKit 3D\n\n 24 24 0 0 0 0 0 0 0 0999 V2000\n 2.4355 0.4157 1.3001 O 0 0 0 0 0 0 0 0 0 0 0 0\n 2.3451 0.1002 0.0052 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.8925 0.1650 -0.3991 C 0 0 2 0 0 0 0 0 0 0 0 0\n 0.2200 1.2978 0.0210 N ... |
CHEMBL3039598::en4_A5:R;A7:R;A24:R;A32:R | CHEMBL3039598 | 4 | 9 | 27,091 | [
"\n RDKit 3D\n\n 85 87 0 0 0 0 0 0 0 0999 V2000\n -4.3763 -3.1802 -2.5494 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.6980 -3.8951 -1.1410 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.6047 -2.6011 -0.0921 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.7703 -1.4753 -0.2707 O ... |
CHEMBL303960::en3_A9:R;A13:R;A14:R;A19:R | CHEMBL303960 | 3 | 5 | 27,100 | [
"\n RDKit 3D\n\n 65 66 0 0 0 0 0 0 0 0999 V2000\n -10.0396 0.1023 0.2080 C 0 0 0 0 0 0 0 0 0 0 0 0\n -9.6397 0.9467 -0.5775 O 0 0 0 0 0 0 0 0 0 0 0 0\n -8.3009 1.0903 -1.0908 C 0 0 0 0 0 0 0 0 0 0 0 0\n -7.1652 1.4402 -0.0727 C ... |
CHEMBL3086524::en0_A6:S;A8:S;A10:S | CHEMBL3086524 | 0 | 1 | 27,105 | [
"\n RDKit 3D\n\n 30 31 0 0 0 0 0 0 0 0999 V2000\n 4.5302 -0.2724 0.9565 N 0 0 0 0 0 0 0 0 0 0 0 0\n 3.3293 -0.5209 0.6455 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.5585 0.6559 0.8561 N 0 0 0 0 0 0 0 0 0 0 0 0\n 1.3797 0.6516 0.3354 C ... |
CHEMBL3085474::en2_A13:S;A15:S | CHEMBL3085474 | 2 | 2 | 27,106 | [
"\n RDKit 3D\n\n 48 50 0 0 0 0 0 0 0 0999 V2000\n 8.7534 0.1891 -1.4682 N 0 0 0 0 0 0 0 0 0 0 0 0\n 8.2020 -0.1968 -0.2795 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.9283 -0.1070 0.8742 N 0 0 0 0 0 0 0 0 0 0 0 0\n 6.8350 -0.0877 -0.1546 C ... |
CHEMBL3085474::en1_A13:R;A15:R | CHEMBL3085474 | 1 | 3 | 27,108 | [
"\n RDKit 3D\n\n 48 50 0 0 0 0 0 0 0 0999 V2000\n 8.9485 -0.1273 -0.3307 N 0 0 0 0 0 0 0 0 0 0 0 0\n 8.1295 0.5074 0.0975 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.5243 1.9705 0.4931 N 0 0 0 0 0 0 0 0 0 0 0 0\n 6.7798 0.4174 0.1063 C ... |
CHEMBL3086524::en4_A6:S;A8:S;A10:R | CHEMBL3086524 | 4 | 1 | 27,111 | [
"\n RDKit 3D\n\n 30 31 0 0 0 0 0 0 0 0999 V2000\n 4.5434 -0.3082 0.9454 N 0 0 0 0 0 0 0 0 0 0 0 0\n 3.3586 -0.5523 0.5984 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.4172 0.0262 1.3051 N 0 0 0 0 0 0 0 0 0 0 0 0\n 1.2543 0.1928 0.7981 C ... |
CHEMBL3092995::en0_A6:R | CHEMBL3092995 | 0 | 1 | 27,112 | [
"\n RDKit 3D\n\n 28 29 0 0 0 0 0 0 0 0999 V2000\n 4.2670 0.6755 -0.0486 N 0 0 0 0 0 0 0 0 0 0 0 0\n 3.7006 -1.0274 -0.2406 S 0 0 0 0 0 0 0 0 0 0 0 0\n 3.8508 -1.0657 -1.6426 O 0 0 0 0 0 0 0 0 0 0 0 0\n 4.3095 -1.8016 0.6845 O ... |
CHEMBL3085474::en0_A13:S;A15:R | CHEMBL3085474 | 0 | 4 | 27,113 | [
"\n RDKit 3D\n\n 48 50 0 0 0 0 0 0 0 0999 V2000\n 8.1233 -0.6625 -1.8527 N 0 0 0 0 0 0 0 0 0 0 0 0\n 7.7361 -0.3252 -0.6962 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.6171 0.5072 0.1624 N 0 0 0 0 0 0 0 0 0 0 0 0\n 6.4180 -0.1543 -0.3002 C ... |
CHEMBL3085474::en3_A13:R;A15:S | CHEMBL3085474 | 3 | 4 | 27,117 | [
"\n RDKit 3D\n\n 48 50 0 0 0 0 0 0 0 0999 V2000\n 8.2743 -0.0123 1.7916 N 0 0 0 0 0 0 0 0 0 0 0 0\n 7.5027 0.5697 1.3744 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.9098 2.0653 1.0674 N 0 0 0 0 0 0 0 0 0 0 0 0\n 6.2312 0.3830 0.9733 C ... |
CHEMBL3092995::en1_A6:S | CHEMBL3092995 | 1 | 2 | 27,121 | [
"\n RDKit 3D\n\n 28 29 0 0 0 0 0 0 0 0999 V2000\n 4.3037 0.4775 0.7829 N 0 0 0 0 0 0 0 0 0 0 0 0\n 2.9368 -0.4789 0.6163 S 0 0 0 0 0 0 0 0 0 0 0 0\n 3.1656 -1.4859 -0.0865 O 0 0 0 0 0 0 0 0 0 0 0 0\n 2.3729 -0.3108 1.8756 O ... |
CHEMBL3039598::en2_A5:R;A7:S;A24:S;A32:R | CHEMBL3039598 | 2 | 7 | 27,123 | [
"\n RDKit 3D\n\n 85 87 0 0 0 0 0 0 0 0999 V2000\n 0.3905 6.9026 -1.0085 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.5294 5.6747 -1.3987 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.7472 4.8041 -0.3930 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.0983 4.4570 0.4897 O ... |
CHEMBL3039514::en2_A5:S;A12:S;A23:R;A40:S;A47:R | CHEMBL3039514 | 2 | 5 | 27,130 | [
"\n RDKit 3D\n\n120128 0 0 0 0 0 0 0 0999 V2000\n -5.8294 1.5458 -1.9236 C 0 0 0 0 0 0 0 0 0 0 0 0\n -7.1066 1.1403 -1.4850 O 0 0 0 0 0 0 0 0 0 0 0 0\n -7.3662 1.3294 -0.1621 C 0 0 0 0 0 0 0 0 0 0 0 0\n -6.4687 1.4104 0.7132 O ... |
CHEMBL308148::en0_A16:S | CHEMBL308148 | 0 | 6 | 27,135 | [
"\n RDKit 3D\n\n 73 76 0 0 0 0 0 0 0 0999 V2000\n -6.9574 -2.5311 0.8116 C 0 0 0 0 0 0 0 0 0 0 0 0\n -6.0221 -1.4726 1.0112 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.9927 -0.5573 2.0162 O 0 0 0 0 0 0 0 0 0 0 0 0\n -5.1746 -1.0239 -0.0944 N ... |
CHEMBL3039522::en1_A2:R;A6:S;A14:R;A17:S;A32:R;A34:S;A40:S;A46:S | CHEMBL3039522 | 1 | 14 | 27,141 | [
"\n RDKit 3D\n\n114119 0 0 0 0 0 0 0 0999 V2000\n 7.8400 -2.7402 1.0670 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.2334 -1.4932 1.5538 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.1034 -0.3054 1.2686 C 0 0 1 0 0 0 0 0 0 0 0 0\n 6.8551 -0.2701 -0.1431 N ... |
CHEMBL3092041::en2_A9:S;A10:S;A17:S;A18:S;A24:R | CHEMBL3092041 | 2 | 1 | 27,155 | [
"\n RDKit 3D\n\n 50 54 0 0 0 0 0 0 0 0999 V2000\n 2.3694 4.6423 0.0223 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.2086 3.1117 0.4944 O 0 0 0 0 0 0 0 0 0 0 0 0\n 0.9843 2.8334 0.3102 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.0221 3.5074 -0.2071 C ... |
CHEMBL3087515::en0_A7:R;A8:S;A12:R | CHEMBL3087515 | 0 | 1 | 27,156 | [
"\n RDKit 3D\n\n 46 48 0 0 0 0 0 0 0 0999 V2000\n -5.1970 2.2692 2.0159 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.3936 1.5688 1.0027 O 0 0 0 0 0 0 0 0 0 0 0 0\n -3.5773 0.6995 1.2239 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.3355 0.1649 2.3094 O ... |
CHEMBL3086524::en2_A6:S;A8:R;A10:S | CHEMBL3086524 | 2 | 1 | 27,157 | [
"\n RDKit 3D\n\n 30 31 0 0 0 0 0 0 0 0999 V2000\n 4.7030 0.3150 0.6490 N 0 0 0 0 0 0 0 0 0 0 0 0\n 3.4991 -0.1699 0.4533 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.2873 -1.1219 -0.0791 N 0 0 0 0 0 0 0 0 0 0 0 0\n 2.0839 -1.5366 -0.3534 C ... |
CHEMBL3087515::en1_A7:S;A8:S;A12:R | CHEMBL3087515 | 1 | 1 | 27,158 | [
"\n RDKit 3D\n\n 46 48 0 0 0 0 0 0 0 0999 V2000\n 6.2652 1.6628 -0.1518 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.9521 1.2533 -0.1116 O 0 0 0 0 0 0 0 0 0 0 0 0\n 4.5611 0.1772 -0.0246 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.3860 -0.8141 0.0256 O ... |
CHEMBL3086524::en3_A6:R;A8:R;A10:S | CHEMBL3086524 | 3 | 1 | 27,159 | [
"\n RDKit 3D\n\n 30 31 0 0 0 0 0 0 0 0999 V2000\n 4.8232 -0.1230 -0.5175 N 0 0 0 0 0 0 0 0 0 0 0 0\n 3.6106 -0.2207 -0.0545 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.2725 0.7218 0.9008 N 0 0 0 0 0 0 0 0 0 0 0 0\n 2.0384 0.9418 1.1644 C ... |
CHEMBL3087515::en3_A7:S;A8:R;A12:R | CHEMBL3087515 | 3 | 1 | 27,160 | [
"\n RDKit 3D\n\n 46 48 0 0 0 0 0 0 0 0999 V2000\n -6.9786 1.0507 0.4467 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.4841 1.0187 0.4937 O 0 0 0 0 0 0 0 0 0 0 0 0\n -4.7738 0.1536 0.0180 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.2106 -0.9385 -0.2613 O ... |
CHEMBL3087515::en4_A7:R;A8:S;A12:S | CHEMBL3087515 | 4 | 1 | 27,161 | [
"\n RDKit 3D\n\n 46 48 0 0 0 0 0 0 0 0999 V2000\n -6.5773 -0.2841 2.0946 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.1095 -0.7027 1.9690 O 0 0 0 0 0 0 0 0 0 0 0 0\n -4.6540 -0.1650 0.7099 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.2974 0.1667 -0.1815 O ... |
CHEMBL3092041::en4_A9:S;A10:R;A17:R;A18:S;A24:R | CHEMBL3092041 | 4 | 1 | 27,162 | [
"\n RDKit 3D\n\n 50 54 0 0 0 0 0 0 0 0999 V2000\n -0.8370 5.2601 0.0760 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.2281 3.8660 0.6990 O 0 0 0 0 0 0 0 0 0 0 0 0\n -0.8093 2.9090 0.3563 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.8108 2.7376 -0.5209 C ... |
CHEMBL308148::en1_A16:R | CHEMBL308148 | 1 | 8 | 27,163 | [
"\n RDKit 3D\n\n 73 76 0 0 0 0 0 0 0 0999 V2000\n -6.3400 -2.9109 -1.1913 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.8458 -2.0300 -0.0991 C 0 0 0 0 0 0 0 0 0 0 0 0\n -6.0731 -1.9000 1.0917 O 0 0 0 0 0 0 0 0 0 0 0 0\n -5.1530 -0.7628 -0.6690 N ... |
CHEMBL3099695::en1_A6:R | CHEMBL3099695 | 1 | 1 | 27,171 | [
"\n RDKit 3D\n\n 27 29 0 0 0 0 0 0 0 0999 V2000\n 5.5962 -0.5364 1.2936 N 0 0 0 0 0 0 0 0 0 0 0 0\n 4.6094 -0.6072 1.0214 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.3061 -0.2366 0.5644 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.3300 -0.4428 1.4529 C ... |
CHEMBL3099695::en0_A6:S | CHEMBL3099695 | 0 | 1 | 27,172 | [
"\n RDKit 3D\n\n 27 29 0 0 0 0 0 0 0 0999 V2000\n 5.5243 -1.9200 0.2571 N 0 0 0 0 0 0 0 0 0 0 0 0\n 4.5677 -1.6653 0.2279 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.3055 -0.8952 0.0539 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.4860 -1.5125 -0.8403 C ... |
CHEMBL3::en0_A5:R | CHEMBL3 | 0 | 1 | 27,173 | [
"\n RDKit 3D\n\n 26 27 0 0 0 0 0 0 0 0999 V2000\n -1.7000 1.9337 -0.4158 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.3895 0.4299 0.2461 N 0 0 0 0 0 0 0 0 0 0 0 0\n -2.5529 -0.1496 0.4617 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.8881 -1.5595 0.7680 C ... |
CHEMBL3099551::en4_A1:S;A5:S;A18:S | CHEMBL3099551 | 4 | 3 | 27,174 | [
"\n RDKit 3D\n\n 52 52 0 0 0 0 0 0 0 0999 V2000\n -2.6698 2.7991 -1.0609 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.6809 1.6084 -1.3612 C 0 0 2 0 0 0 0 0 0 0 0 0\n -3.1882 0.4627 -1.2699 N 0 0 0 0 0 0 0 0 0 0 0 0\n -3.3303 -0.3304 -0.1791 C ... |
CHEMBL300337::en2_A7:S;A19:S;A29:R;A37:S;A39:R | CHEMBL300337 | 2 | 15 | 27,177 | [
"\n RDKit 3D\n\n103105 0 0 0 0 0 0 0 0999 V2000\n 3.8004 1.0128 5.6209 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.7268 0.5044 4.6303 O 0 0 0 0 0 0 0 0 0 0 0 0\n 4.3445 -0.2266 3.7488 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.2561 -1.0063 3.8659 C ... |
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