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 |
|---|---|---|---|---|---|
CHEMBL550::en1_A2:R;A7:R | CHEMBL550 | 1 | 2 | 49,889 | [
"\n RDKit 3D\n\n 31 32 0 0 0 0 0 0 0 0999 V2000\n 3.6613 1.3748 -0.5656 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.5889 0.7003 0.4035 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.8144 -0.1947 -0.2849 C 0 0 1 0 0 0 0 0 0 0 0 0\n 2.5411 -1.6148 -0.1482 C ... |
CHEMBL548::en0_A5:S;A9:S;A10:R;A15:R | CHEMBL548 | 0 | 3 | 49,891 | [
"\n RDKit 3D\n\n 57 57 0 0 0 0 0 0 0 0999 V2000\n -6.5267 0.8522 -1.4550 C 0 0 0 0 0 0 0 0 0 0 0 0\n -6.9406 1.2337 -0.0302 C 0 0 0 0 0 0 0 0 0 0 0 0\n -6.2690 0.8055 1.2227 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.8813 1.3886 1.7076 C ... |
CHEMBL53463::en1_A21:S;A28:S;A30:S;A32:S;A34:S;A36:S | CHEMBL53463 | 1 | 2 | 49,894 | [
"\n RDKit 3D\n\n 68 72 0 0 0 0 0 0 0 0999 V2000\n 3.9345 -4.3127 -3.1119 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.3828 -3.4142 -2.3981 O 0 0 0 0 0 0 0 0 0 0 0 0\n 3.9754 -2.5999 -1.3431 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.2840 -3.0345 -0.8020 C ... |
CHEMBL550781::en0_A13:S | CHEMBL550781 | 0 | 5 | 49,896 | [
"\n RDKit 3D\n\n 60 60 0 0 0 0 0 0 0 0999 V2000\n -4.9233 2.5300 3.9602 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.2243 2.3761 2.6698 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.5554 1.2585 2.2879 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.8791 1.2445 0.8776 C ... |
CHEMBL5315045::en0_A13:R;A16:S;A32:S | CHEMBL5315045 | 0 | 12 | 49,901 | [
"\n RDKit 3D\n\n 68 71 0 0 0 0 0 0 0 0999 V2000\n -3.3051 -1.7508 0.4216 O 0 0 0 0 0 0 0 0 0 0 0 0\n -3.7233 -0.8583 0.6488 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.2144 -0.4495 0.8045 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.8080 -1.7037 0.9688 O ... |
CHEMBL550::en3_A2:R;A7:S | CHEMBL550 | 3 | 2 | 49,913 | [
"\n RDKit 3D\n\n 31 32 0 0 0 0 0 0 0 0999 V2000\n -2.6754 1.8808 0.1905 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.8320 0.2998 0.8892 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.1908 -0.6661 0.1233 C 0 0 1 0 0 0 0 0 0 0 0 0\n -2.0008 -0.5254 -1.3839 C ... |
CHEMBL54440::en0_A2:S;A7:R;A14:S;A16:S;A19:R;A21:S;A27:S | CHEMBL54440 | 0 | 4 | 49,915 | [
"\n RDKit 3D\n\n 62 64 0 0 0 0 0 0 0 0999 V2000\n 2.2459 3.1791 0.5834 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.6186 2.5029 0.0248 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.5080 1.3738 -0.7108 C 0 0 2 0 0 0 0 0 0 0 0 0\n 2.5560 1.3567 -1.8308 C ... |
CHEMBL550781::en1_A13:R | CHEMBL550781 | 1 | 4 | 49,919 | [
"\n RDKit 3D\n\n 60 60 0 0 0 0 0 0 0 0999 V2000\n -4.5512 -1.1810 2.1539 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.6260 -2.4247 1.5320 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.1085 -2.1509 1.8812 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.3384 -0.8549 1.5790 C ... |
CHEMBL548::en2_A5:S;A9:R;A10:R;A15:R | CHEMBL548 | 2 | 5 | 49,923 | [
"\n RDKit 3D\n\n 57 57 0 0 0 0 0 0 0 0999 V2000\n 6.9451 0.5253 0.6572 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.2072 0.0985 2.0230 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.8951 1.0063 2.0064 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.0164 0.4738 0.9116 C ... |
CHEMBL550227::en1_A4:S;A6:S;A18:R;A26:S;A27:S | CHEMBL550227 | 1 | 2 | 49,928 | [
"\n RDKit 3D\n\n 62 64 0 0 0 0 0 0 0 0999 V2000\n -2.8052 5.6964 0.5052 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.9321 4.6159 -0.3176 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.9042 4.9042 -1.5229 O 0 0 0 0 0 0 0 0 0 0 0 0\n -1.0900 3.9089 0.3677 O ... |
CHEMBL54440::en2_A2:S;A7:S;A14:S;A16:S;A19:R;A21:S;A27:S | CHEMBL54440 | 2 | 4 | 49,930 | [
"\n RDKit 3D\n\n 62 64 0 0 0 0 0 0 0 0999 V2000\n -1.7112 3.0085 1.0424 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.6051 2.3122 0.0928 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.5961 1.5043 0.6170 C 0 0 2 0 0 0 0 0 0 0 0 0\n -4.2751 1.9669 1.8349 C ... |
CHEMBL548::en4_A5:S;A9:S;A10:S;A15:R | CHEMBL548 | 4 | 4 | 49,934 | [
"\n RDKit 3D\n\n 57 57 0 0 0 0 0 0 0 0999 V2000\n -7.3723 -1.3231 3.0705 C 0 0 0 0 0 0 0 0 0 0 0 0\n -6.2518 -0.4030 3.2671 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.0737 -0.3716 2.2465 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.4224 -0.1968 0.8033 C ... |
CHEMBL54440::en3_A2:R;A7:S;A14:S;A16:S;A19:R;A21:S;A27:S | CHEMBL54440 | 3 | 3 | 49,938 | [
"\n RDKit 3D\n\n 62 64 0 0 0 0 0 0 0 0999 V2000\n 5.1199 2.7871 0.7212 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.0514 1.8952 0.1158 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.7128 2.4814 0.7049 C 0 0 1 0 0 0 0 0 0 0 0 0\n 2.4383 3.9132 0.5011 C ... |
CHEMBL53463::en3_A21:S;A28:R;A30:S;A32:S;A34:S;A36:S | CHEMBL53463 | 3 | 2 | 49,941 | [
"\n RDKit 3D\n\n 68 72 0 0 0 0 0 0 0 0999 V2000\n 5.5767 -4.6430 -0.7617 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.8566 -3.7091 -0.4328 O 0 0 0 0 0 0 0 0 0 0 0 0\n 5.4002 -2.2638 -0.5845 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.8139 -2.0652 -0.9509 C ... |
CHEMBL548228::en0_A11:S;A13:S;A15:R;A20:S | CHEMBL548228 | 0 | 2 | 49,943 | [
"\n RDKit 3D\n\n 53 56 0 0 0 0 0 0 0 0999 V2000\n 4.5666 -1.5496 2.4887 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.6807 -1.1526 1.5871 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.6528 0.4597 1.8115 O 0 0 0 0 0 0 0 0 0 0 0 0\n 2.8883 1.1728 1.0627 C ... |
CHEMBL552212::en0_A3:S | CHEMBL552212 | 0 | 1 | 49,945 | [
"\n RDKit 3D\n\n 62 64 0 0 0 0 0 0 0 0999 V2000\n -7.1401 0.0054 -1.7842 C 0 0 0 0 0 0 0 0 0 0 0 0\n -6.2507 -1.4809 -1.5372 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.7249 -1.0300 -1.3347 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.3067 -0.3724 -0.0010 C ... |
CHEMBL538867::en2_A4:S;A5:S;A8:S;A10:R;A18:S;A20:R;A23:R;A26:R;A28:S;A32:R;A33:R | CHEMBL538867 | 2 | 1 | 49,946 | [
"\n RDKit 3D\n\n 83 88 0 0 0 0 0 0 0 0999 V2000\n -1.3205 -0.4819 -3.5488 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.5588 -0.5668 -1.9749 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.5477 -0.1981 -1.0970 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.9899 -0.1802 -1.4890 C ... |
CHEMBL552212::en1_A3:R | CHEMBL552212 | 1 | 2 | 49,947 | [
"\n RDKit 3D\n\n 62 64 0 0 0 0 0 0 0 0999 V2000\n -5.8279 1.9189 -1.1351 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.3718 2.0404 -0.4400 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.2152 1.3538 -0.9483 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.2172 -0.1633 -0.5086 C ... |
CHEMBL550227::en0_A4:R;A6:S;A18:R;A26:S;A27:S | CHEMBL550227 | 0 | 3 | 49,949 | [
"\n RDKit 3D\n\n 62 64 0 0 0 0 0 0 0 0999 V2000\n -1.5156 4.5554 1.6870 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.2897 4.2980 0.8090 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.6190 5.3274 0.7053 O 0 0 0 0 0 0 0 0 0 0 0 0\n -0.2805 3.3848 0.0348 O ... |
CHEMBL550227::en3_A4:S;A6:R;A18:R;A26:S;A27:S | CHEMBL550227 | 3 | 2 | 49,952 | [
"\n RDKit 3D\n\n 62 64 0 0 0 0 0 0 0 0999 V2000\n 2.4339 6.4931 -0.7817 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.6496 4.9056 -0.1232 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.6594 4.6681 0.3998 O 0 0 0 0 0 0 0 0 0 0 0 0\n 1.6194 4.4001 -0.2877 O ... |
CHEMBL554563::en1_A5:R;A7:S;A9:S | CHEMBL554563 | 1 | 1 | 49,954 | [
"\n RDKit 3D\n\n 29 30 0 0 0 0 0 0 0 0999 V2000\n 4.7320 -0.0315 -0.5931 N 0 0 0 0 0 0 0 0 0 0 0 0\n 3.5220 0.0588 -0.2551 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.8340 -0.3871 0.7763 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.6054 -0.1031 0.9023 C ... |
CHEMBL554563::en0_A5:S;A7:S;A9:S | CHEMBL554563 | 0 | 1 | 49,955 | [
"\n RDKit 3D\n\n 29 30 0 0 0 0 0 0 0 0999 V2000\n 4.5527 1.3934 0.1086 N 0 0 0 0 0 0 0 0 0 0 0 0\n 3.4482 0.5833 0.1051 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.3709 -0.6178 0.2082 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.2095 -1.1751 0.1026 C ... |
CHEMBL550227::en4_A4:R;A6:S;A18:S;A26:S;A27:S | CHEMBL550227 | 4 | 3 | 49,956 | [
"\n RDKit 3D\n\n 62 64 0 0 0 0 0 0 0 0999 V2000\n 0.3673 5.9146 -1.4072 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.2603 4.8922 -0.2684 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.9763 5.5378 0.5634 O 0 0 0 0 0 0 0 0 0 0 0 0\n 0.1565 3.7700 -0.4208 O ... |
CHEMBL554563::en2_A5:S;A7:R;A9:S | CHEMBL554563 | 2 | 1 | 49,959 | [
"\n RDKit 3D\n\n 29 30 0 0 0 0 0 0 0 0999 V2000\n 4.3855 -0.4298 1.2653 N 0 0 0 0 0 0 0 0 0 0 0 0\n 3.2882 -0.5487 0.7365 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.2374 -1.1875 1.0935 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.1639 -1.0679 0.3990 C ... |
CHEMBL554563::en3_A5:R;A7:R;A9:S | CHEMBL554563 | 3 | 1 | 49,960 | [
"\n RDKit 3D\n\n 29 30 0 0 0 0 0 0 0 0999 V2000\n 4.4235 -1.1498 -0.9169 N 0 0 0 0 0 0 0 0 0 0 0 0\n 3.3175 -1.0028 -0.3021 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.0445 -1.0053 1.0685 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.9076 -0.6361 1.4862 C ... |
CHEMBL556262::en0_A1:S;A3:R;A12:S;A18:R | CHEMBL556262 | 0 | 1 | 49,961 | [
"\n RDKit 3D\n\n 34 36 0 0 0 0 0 0 0 0999 V2000\n 3.8554 1.1494 -0.9693 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.7270 0.9753 0.0571 C 0 0 2 0 0 0 0 0 0 0 0 0\n 2.8071 2.2389 0.9872 O 0 0 0 0 0 0 0 0 0 0 0 0\n 2.7020 -0.2053 0.7520 C ... |
CHEMBL554563::en4_A5:S;A7:S;A9:R | CHEMBL554563 | 4 | 1 | 49,962 | [
"\n RDKit 3D\n\n 29 30 0 0 0 0 0 0 0 0999 V2000\n 4.8503 1.0593 -0.3518 N 0 0 0 0 0 0 0 0 0 0 0 0\n 3.6802 0.3994 -0.1212 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.5987 1.5099 -0.1790 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.4543 0.9159 -0.0497 C ... |
CHEMBL557::en1_A1:S | CHEMBL557 | 1 | 1 | 49,963 | [
"\n RDKit 3D\n\n 35 36 0 0 0 0 0 0 0 0999 V2000\n -4.5087 -1.3208 0.2171 N 0 0 0 0 0 0 0 0 0 0 0 0\n -4.3019 -0.1013 0.1025 C 0 0 1 0 0 0 0 0 0 0 0 0\n -3.0133 0.5278 -0.7283 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.6985 0.2540 0.1067 C ... |
CHEMBL538867::en4_A4:R;A5:R;A8:S;A10:S;A18:R;A20:R;A23:R;A26:S;A28:R;A32:S;A33:S | CHEMBL538867 | 4 | 1 | 49,964 | [
"\n RDKit 3D\n\n 83 88 0 0 0 0 0 0 0 0999 V2000\n -1.4781 -2.6544 1.6994 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.3951 -1.8228 0.7022 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.3879 -0.7056 0.6487 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.8587 -0.7236 1.6074 C ... |
CHEMBL550227::en2_A4:R;A6:R;A18:R;A26:S;A27:S | CHEMBL550227 | 2 | 2 | 49,965 | [
"\n RDKit 3D\n\n 62 64 0 0 0 0 0 0 0 0999 V2000\n -3.2051 4.4556 -2.0174 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.1362 4.3714 -0.7787 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.4125 5.5388 -0.5510 O 0 0 0 0 0 0 0 0 0 0 0 0\n -2.0362 3.4353 -0.0395 O ... |
CHEMBL56021::en0_A4:R | CHEMBL56021 | 0 | 2 | 49,967 | [
"\n RDKit 3D\n\n 27 26 0 0 0 0 0 0 0 0999 V2000\n 3.8791 -0.0853 0.7506 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.6021 0.3694 0.9391 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.3489 1.4670 1.7133 O 0 0 0 0 0 0 0 0 0 0 0 0\n 1.8271 0.0409 0.0401 N ... |
CHEMBL557::en0_A1:R | CHEMBL557 | 0 | 1 | 49,969 | [
"\n RDKit 3D\n\n 35 36 0 0 0 0 0 0 0 0999 V2000\n -4.1733 -0.2213 -1.5896 N 0 0 0 0 0 0 0 0 0 0 0 0\n -4.2350 -0.4306 -0.0469 C 0 0 2 0 0 0 0 0 0 0 0 0\n -3.2089 -1.2856 0.5458 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.7249 -0.9605 0.1933 C ... |
CHEMBL538867::en3_A4:R;A5:S;A8:R;A10:R;A18:R;A20:S;A23:R;A26:R;A28:S;A32:R;A33:S | CHEMBL538867 | 3 | 1 | 49,970 | [
"\n RDKit 3D\n\n 83 88 0 0 0 0 0 0 0 0999 V2000\n -1.6476 -1.6880 3.1384 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.5552 -1.4759 1.8004 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.4271 -1.1067 1.0637 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.0920 -1.3472 1.4767 C ... |
CHEMBL559::en1_A1:S | CHEMBL559 | 1 | 1 | 49,971 | [
"\n RDKit 3D\n\n 35 36 0 0 0 0 0 0 0 0999 V2000\n -3.6152 1.3029 -1.6297 N 0 0 0 0 0 0 0 0 0 0 0 0\n -4.0485 0.5932 -0.2876 C 0 0 1 0 0 0 0 0 0 0 0 0\n -4.0635 -0.7567 -0.1545 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.6365 -1.4222 -0.3356 C ... |
CHEMBL56021::en1_A4:S | CHEMBL56021 | 1 | 1 | 49,972 | [
"\n RDKit 3D\n\n 27 26 0 0 0 0 0 0 0 0999 V2000\n 3.6723 -1.0947 -0.3933 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.4598 -0.6162 -0.6691 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.1637 -0.1482 -1.8130 O 0 0 0 0 0 0 0 0 0 0 0 0\n 1.7876 -0.1452 0.3887 N ... |
CHEMBL556262::en2_A1:S;A3:S;A12:S;A18:R | CHEMBL556262 | 2 | 1 | 49,973 | [
"\n RDKit 3D\n\n 34 36 0 0 0 0 0 0 0 0999 V2000\n 4.1442 -1.3144 0.3661 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.7628 -0.0581 0.5585 C 0 0 2 0 0 0 0 0 0 0 0 0\n 4.5121 0.8896 1.5061 O 0 0 0 0 0 0 0 0 0 0 0 0\n 2.3648 0.1610 0.8270 C ... |
CHEMBL560592::en0_A6:R;A17:R | CHEMBL560592 | 0 | 2 | 49,974 | [
"\n RDKit 3D\n\n 38 39 0 0 0 0 0 0 0 0999 V2000\n -3.7272 1.0009 -3.1525 N 0 0 0 0 0 0 0 0 0 0 0 0\n -3.0657 1.0708 -1.7482 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.8597 0.0353 -0.9012 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.0111 -1.1217 -1.3340 O ... |
CHEMBL559::en0_A1:R | CHEMBL559 | 0 | 2 | 49,976 | [
"\n RDKit 3D\n\n 35 36 0 0 0 0 0 0 0 0999 V2000\n 4.8327 1.1691 0.1474 N 0 0 0 0 0 0 0 0 0 0 0 0\n 3.5372 0.6128 0.4672 C 0 0 2 0 0 0 0 0 0 0 0 0\n 3.3901 -0.6853 0.1986 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.0379 -1.1365 0.3009 C ... |
CHEMBL560592::en1_A6:S;A17:R | CHEMBL560592 | 1 | 2 | 49,978 | [
"\n RDKit 3D\n\n 38 39 0 0 0 0 0 0 0 0999 V2000\n -5.6762 2.1867 -1.4940 N 0 0 0 0 0 0 0 0 0 0 0 0\n -4.6689 1.2298 -0.5676 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.1953 1.5139 -1.0752 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.7996 2.1442 -2.0457 O ... |
CHEMBL538867::en1_A4:S;A5:S;A8:S;A10:R;A18:S;A20:S;A23:S;A26:S;A28:S;A32:R;A33:S | CHEMBL538867 | 1 | 1 | 49,980 | [
"\n RDKit 3D\n\n 83 88 0 0 0 0 0 0 0 0999 V2000\n -1.3047 -3.5238 -0.6853 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.4872 -2.3126 -0.1045 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.4536 -1.2264 -0.0462 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.0225 -1.6369 -0.5153 C ... |
CHEMBL560592::en3_A6:S;A17:S | CHEMBL560592 | 3 | 2 | 49,981 | [
"\n RDKit 3D\n\n 38 39 0 0 0 0 0 0 0 0999 V2000\n -4.9897 -0.4642 0.1549 N 0 0 0 0 0 0 0 0 0 0 0 0\n -4.1186 -0.2154 1.4072 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.1820 1.1603 0.9961 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.1918 2.2264 1.4932 O ... |
CHEMBL561132::en0_A2:R | CHEMBL561132 | 0 | 3 | 49,983 | [
"\n RDKit 3D\n\n 50 53 0 0 0 0 0 0 0 0999 V2000\n 0.9330 -0.5631 0.4893 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.4741 0.3956 -0.1523 N 0 0 0 0 0 0 0 0 0 0 0 0\n 0.4965 1.5502 -0.6607 C 0 0 2 0 0 0 0 0 0 0 0 0\n -0.0434 2.3180 0.5035 C ... |
CHEMBL556262::en3_A1:R;A3:S;A12:S;A18:R | CHEMBL556262 | 3 | 1 | 49,986 | [
"\n RDKit 3D\n\n 34 36 0 0 0 0 0 0 0 0999 V2000\n -4.8621 0.9518 0.3972 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.8247 0.3578 -0.6257 C 0 0 1 0 0 0 0 0 0 0 0 0\n -3.8715 1.4548 -1.7341 O 0 0 0 0 0 0 0 0 0 0 0 0\n -2.2660 0.5710 -0.1411 C ... |
CHEMBL556262::en4_A1:S;A3:R;A12:R;A18:R | CHEMBL556262 | 4 | 1 | 49,987 | [
"\n RDKit 3D\n\n 34 36 0 0 0 0 0 0 0 0999 V2000\n -3.0202 -1.1406 0.5149 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.7162 -0.0307 0.7333 C 0 0 2 0 0 0 0 0 0 0 0 0\n -4.9847 0.0436 0.2103 O 0 0 0 0 0 0 0 0 0 0 0 0\n -2.9168 1.3387 0.0192 C ... |
CHEMBL538867::en0_A4:R;A5:S;A8:S;A10:S;A18:S;A20:R;A23:S;A26:R;A28:S;A32:R;A33:R | CHEMBL538867 | 0 | 1 | 49,988 | [
"\n RDKit 3D\n\n 83 88 0 0 0 0 0 0 0 0999 V2000\n 0.9639 -2.8519 1.7560 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.0805 -2.1538 0.6553 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.0580 -1.2375 0.2378 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.2261 -1.2685 0.8662 C ... |
CHEMBL556262::en1_A1:R;A3:R;A12:S;A18:R | CHEMBL556262 | 1 | 1 | 49,989 | [
"\n RDKit 3D\n\n 34 36 0 0 0 0 0 0 0 0999 V2000\n 4.5650 0.0254 0.1252 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.3191 0.2469 -0.3845 C 0 0 1 0 0 0 0 0 0 0 0 0\n 2.5525 -0.6539 -0.7214 O 0 0 0 0 0 0 0 0 0 0 0 0\n 2.6324 1.2510 0.6166 C ... |
CHEMBL560592::en2_A6:R;A17:S | CHEMBL560592 | 2 | 2 | 49,990 | [
"\n RDKit 3D\n\n 38 39 0 0 0 0 0 0 0 0999 V2000\n -3.1246 2.3700 -0.7162 N 0 0 0 0 0 0 0 0 0 0 0 0\n -3.9694 1.3420 0.1479 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.8255 0.1099 -0.3172 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.6473 -0.5053 -0.8906 O ... |
CHEMBL562::en0_A7:S;A9:S | CHEMBL562 | 0 | 1 | 49,992 | [
"\n RDKit 3D\n\n 41 43 0 0 0 0 0 0 0 0999 V2000\n -1.6222 -3.4451 1.4802 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.1887 -2.3219 1.2207 O 0 0 0 0 0 0 0 0 0 0 0 0\n -2.1382 -1.1942 1.0886 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.3662 -1.4245 1.2911 C ... |
CHEMBL562::en1_A7:R;A9:S | CHEMBL562 | 1 | 1 | 49,993 | [
"\n RDKit 3D\n\n 41 43 0 0 0 0 0 0 0 0999 V2000\n -2.9957 1.6923 2.1901 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.0688 0.9397 1.3022 O 0 0 0 0 0 0 0 0 0 0 0 0\n -2.4914 0.1158 0.5815 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.5930 -0.5379 0.7079 C ... |
CHEMBL561132::en1_A2:S | CHEMBL561132 | 1 | 3 | 49,994 | [
"\n RDKit 3D\n\n 50 53 0 0 0 0 0 0 0 0999 V2000\n 2.5512 1.5233 1.5193 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.9157 0.5343 0.6503 N 0 0 0 0 0 0 0 0 0 0 0 0\n 0.4918 0.7086 0.8622 C 0 0 1 0 0 0 0 0 0 0 0 0\n -0.1923 1.8353 0.2193 C ... |
CHEMBL562::en2_A7:S;A9:R | CHEMBL562 | 2 | 1 | 49,997 | [
"\n RDKit 3D\n\n 41 43 0 0 0 0 0 0 0 0999 V2000\n -2.0205 -1.2957 2.2744 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.1126 -1.0537 1.7407 O 0 0 0 0 0 0 0 0 0 0 0 0\n -3.0802 -0.1244 0.5945 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.1859 -0.0158 -0.0256 C ... |
CHEMBL562::en3_A7:R;A9:R | CHEMBL562 | 3 | 1 | 49,998 | [
"\n RDKit 3D\n\n 41 43 0 0 0 0 0 0 0 0999 V2000\n -2.7110 -2.8253 -1.1269 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.8983 -1.9853 -0.3985 O 0 0 0 0 0 0 0 0 0 0 0 0\n -2.4199 -0.5453 -0.3448 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.5307 -0.2110 -0.8351 C ... |
CHEMBL562967::en2_A7:S;A9:R;A18:R;A21:R | CHEMBL562967 | 2 | 2 | 49,999 | [
"\n RDKit 3D\n\n 54 55 0 0 0 0 0 0 0 0999 V2000\n 2.8965 -2.5321 -2.1073 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.0025 -3.0427 -0.5054 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.3806 -3.4050 -0.0831 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.8705 -1.5721 0.2371 C ... |
CHEMBL562967::en4_A7:S;A9:S;A18:S;A21:R | CHEMBL562967 | 4 | 2 | 50,001 | [
"\n RDKit 3D\n\n 54 55 0 0 0 0 0 0 0 0999 V2000\n 4.6629 2.7372 -0.9169 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.9941 1.6053 0.1301 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.9555 0.8182 0.7956 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.9597 1.1245 -0.6163 C ... |
CHEMBL553204::en1_A17:R;A19:R;A22:R;A24:S;A26:S;A36:S;A38:R;A40:R;A42:S;A44:S | CHEMBL553204 | 1 | 1 | 50,003 | [
"\n RDKit 3D\n\n 88 92 0 0 0 0 0 0 0 0999 V2000\n 4.7929 5.6809 1.1827 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.9677 4.6046 0.1893 O 0 0 0 0 0 0 0 0 0 0 0 0\n 4.1109 3.7994 0.0936 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.3465 2.9186 -1.0149 C ... |
CHEMBL562967::en3_A7:R;A9:R;A18:R;A21:R | CHEMBL562967 | 3 | 2 | 50,004 | [
"\n RDKit 3D\n\n 54 55 0 0 0 0 0 0 0 0999 V2000\n -4.9406 -3.1632 1.0337 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.9813 -2.4657 2.0248 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.7945 -1.4867 3.0360 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.1287 -1.3179 1.1112 C ... |
CHEMBL553204::en3_A17:R;A19:S;A22:R;A24:S;A26:S;A36:S;A38:R;A40:R;A42:S;A44:S | CHEMBL553204 | 3 | 2 | 50,006 | [
"\n RDKit 3D\n\n 88 92 0 0 0 0 0 0 0 0999 V2000\n -6.3619 -4.7834 4.0689 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.1226 -5.1292 3.3754 O 0 0 0 0 0 0 0 0 0 0 0 0\n -4.4199 -3.8046 2.9809 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.2047 -4.0612 2.1831 C ... |
CHEMBL562967::en0_A7:S;A9:S;A18:R;A21:R | CHEMBL562967 | 0 | 2 | 50,008 | [
"\n RDKit 3D\n\n 54 55 0 0 0 0 0 0 0 0999 V2000\n 5.4948 1.0615 -0.2573 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.8531 0.4806 1.1349 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.7893 -0.1221 2.0499 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.7569 -0.1787 0.7704 C ... |
CHEMBL532::en3_A2:R;A6:R;A8:S;A10:R;A12:S;A16:R;A18:R;A21:S;A23:R;A25:R;A27:S;A30:R;A34:S;A36:S;A40:S;A44:S;A46:R;A48:S | CHEMBL532 | 3 | 1 | 50,010 | [
"\n RDKit 3D\n\n118120 0 0 0 0 0 0 0 0999 V2000\n -6.2433 -1.5698 -1.2634 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.9721 -2.5968 -1.6499 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.9347 -2.7647 -0.5563 C 0 0 1 0 0 0 0 0 0 0 0 0\n -3.4561 -1.5964 0.1027 O ... |
CHEMBL553025::en2_A4:R;A18:R;A33:S;A34:R;A40:R;A45:R;A54:S;A55:R | CHEMBL553025 | 2 | 1 | 50,011 | [
"\n RDKit 3D\n\n111119 0 0 0 0 0 0 0 0999 V2000\n -6.8627 1.8640 -4.3377 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.8129 2.5855 -3.4779 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.1149 2.0999 -2.3345 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.7547 1.6852 -2.3576 C ... |
CHEMBL553204::en0_A17:S;A19:R;A22:R;A24:S;A26:S;A36:S;A38:R;A40:R;A42:S;A44:S | CHEMBL553204 | 0 | 1 | 50,012 | [
"\n RDKit 3D\n\n 88 92 0 0 0 0 0 0 0 0999 V2000\n -3.6089 5.6854 4.4750 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.1358 4.6984 3.5891 O 0 0 0 0 0 0 0 0 0 0 0 0\n -3.4403 3.8358 3.1019 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.0869 3.3956 3.5036 C ... |
CHEMBL563350::en2_A8:R;A16:S;A19:S;A31:S | CHEMBL563350 | 2 | 3 | 50,013 | [
"\n RDKit 3D\n\n 66 68 0 0 0 0 0 0 0 0999 V2000\n 0.8038 6.7027 -1.8757 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.5985 5.8356 -0.6245 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.8193 5.9551 -0.5050 O 0 0 0 0 0 0 0 0 0 0 0 0\n 0.8282 5.5285 0.2484 O ... |
CHEMBL562967::en1_A7:R;A9:S;A18:R;A21:R | CHEMBL562967 | 1 | 1 | 50,016 | [
"\n RDKit 3D\n\n 54 55 0 0 0 0 0 0 0 0999 V2000\n 4.5794 -2.3961 -0.6446 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.3595 -1.1217 -0.7952 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.6459 -0.0414 -0.6557 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.4582 -0.4462 0.2082 C ... |
CHEMBL563350::en0_A8:R;A16:R;A19:S;A31:S | CHEMBL563350 | 0 | 2 | 50,017 | [
"\n RDKit 3D\n\n 66 68 0 0 0 0 0 0 0 0999 V2000\n -3.6939 -6.7812 -1.2666 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.6324 -5.8487 -1.3544 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.5093 -4.9478 -2.3417 O 0 0 0 0 0 0 0 0 0 0 0 0\n -1.7312 -5.5294 -0.2836 O ... |
CHEMBL532::en1_A2:S;A6:R;A8:R;A10:S;A12:R;A16:S;A18:S;A21:S;A23:S;A25:S;A27:S;A30:R;A34:R;A36:S;A40:R;A44:S;A46:R;A48:S | CHEMBL532 | 1 | 2 | 50,019 | [
"\n RDKit 3D\n\n118120 0 0 0 0 0 0 0 0999 V2000\n -5.8055 3.6198 -2.4184 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.2616 2.1646 -1.5863 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.8262 2.5267 -0.9848 C 0 0 2 0 0 0 0 0 0 0 0 0\n -2.9593 1.3243 -1.3155 O ... |
CHEMBL553204::en4_A17:S;A19:R;A22:S;A24:S;A26:S;A36:S;A38:R;A40:R;A42:S;A44:S | CHEMBL553204 | 4 | 3 | 50,021 | [
"\n RDKit 3D\n\n 88 92 0 0 0 0 0 0 0 0999 V2000\n -4.4680 5.9040 3.4212 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.9278 5.0610 2.3994 O 0 0 0 0 0 0 0 0 0 0 0 0\n -4.1932 4.2845 1.8025 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.6936 3.6744 0.6647 C ... |
CHEMBL553025::en1_A4:S;A18:R;A33:S;A34:R;A40:R;A45:R;A54:S;A55:R | CHEMBL553025 | 1 | 2 | 50,024 | [
"\n RDKit 3D\n\n111119 0 0 0 0 0 0 0 0999 V2000\n 4.7960 -3.6983 5.0963 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.7506 -2.3712 5.1979 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.4175 -1.6402 3.8271 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.2485 -1.5536 3.3996 C ... |
CHEMBL563251::en0_A3:R;A4:S;A6:S | CHEMBL563251 | 0 | 4 | 50,026 | [
"\n RDKit 3D\n\n 48 51 0 0 0 0 0 0 0 0999 V2000\n 5.4440 0.2573 0.4987 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.1167 -0.2412 0.6696 N 0 0 0 0 0 0 0 0 0 0 0 0\n 3.8611 -1.3931 0.1913 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.3767 -1.3416 -1.2120 C ... |
CHEMBL563251::en1_A3:S;A4:R;A6:R | CHEMBL563251 | 1 | 4 | 50,030 | [
"\n RDKit 3D\n\n 48 51 0 0 0 0 0 0 0 0999 V2000\n 4.2647 -1.4044 1.9948 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.8066 -1.8734 0.7946 N 0 0 0 0 0 0 0 0 0 0 0 0\n 4.2818 -0.7011 -0.2323 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.3228 -0.8689 -1.3262 C ... |
CHEMBL532::en2_A2:S;A6:S;A8:R;A10:S;A12:S;A16:S;A18:S;A21:S;A23:S;A25:R;A27:S;A30:S;A34:S;A36:R;A40:S;A44:R;A46:S;A48:R | CHEMBL532 | 2 | 1 | 50,034 | [
"\n RDKit 3D\n\n118120 0 0 0 0 0 0 0 0999 V2000\n -5.2470 5.6755 -0.3563 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.1797 4.8929 0.7576 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.0178 4.3234 0.0797 C 0 0 2 0 0 0 0 0 0 0 0 0\n -2.6733 3.1238 0.8737 O ... |
CHEMBL563350::en3_A8:S;A16:S;A19:S;A31:S | CHEMBL563350 | 3 | 2 | 50,035 | [
"\n RDKit 3D\n\n 66 68 0 0 0 0 0 0 0 0999 V2000\n -2.0483 -3.6797 -3.1061 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.9089 -4.2338 -1.9884 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.0931 -4.4913 -0.9089 O 0 0 0 0 0 0 0 0 0 0 0 0\n 0.4265 -3.7786 -2.4691 O ... |
CHEMBL5314514::en3_A2:S;A7:S;A24:S;A27:R;A47:R;A51:S;A59:R;A60:R | CHEMBL5314514 | 3 | 14 | 50,037 | [
"\n RDKit 3D\n\n154162 0 0 0 0 0 0 0 0999 V2000\n 6.7873 3.6363 3.7881 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.9609 3.7791 2.9991 N 0 0 0 0 0 0 0 0 0 0 0 0\n 8.0710 3.3199 1.7100 C 0 0 1 0 0 0 0 0 0 0 0 0\n 8.1817 1.7304 1.7665 C ... |
CHEMBL563350::en4_A8:R;A16:R;A19:R;A31:S | CHEMBL563350 | 4 | 3 | 50,051 | [
"\n RDKit 3D\n\n 66 68 0 0 0 0 0 0 0 0999 V2000\n 1.4105 7.0836 -1.2521 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.7543 5.6899 -0.6185 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.0781 5.3049 -1.2055 O 0 0 0 0 0 0 0 0 0 0 0 0\n 1.2833 5.5626 0.6145 O ... |
CHEMBL532::en4_A2:R;A6:S;A8:S;A10:R;A12:R;A16:S;A18:R;A21:R;A23:S;A25:S;A27:R;A30:S;A34:R;A36:S;A40:R;A44:R;A46:R;A48:R | CHEMBL532 | 4 | 1 | 50,054 | [
"\n RDKit 3D\n\n118120 0 0 0 0 0 0 0 0999 V2000\n 5.8434 1.9167 -1.8204 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.9668 1.4676 -0.2130 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.1052 0.5193 0.2264 C 0 0 1 0 0 0 0 0 0 0 0 0\n 3.8459 0.7419 -0.2213 O ... |
CHEMBL56585::en0_A1:S;A2:S;A11:R | CHEMBL56585 | 0 | 1 | 50,055 | [
"\n RDKit 3D\n\n 45 48 0 0 0 0 0 0 0 0999 V2000\n -0.6306 -2.7217 -1.3659 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.9154 -1.4763 -0.9430 C 0 0 2 0 0 0 0 0 0 0 0 0\n 0.2865 -0.2471 -0.7950 C 0 0 2 0 0 0 0 0 0 0 0 0\n -0.0471 0.8777 -1.6697 C ... |
CHEMBL56585::en1_A1:S;A2:R;A11:R | CHEMBL56585 | 1 | 1 | 50,056 | [
"\n RDKit 3D\n\n 45 48 0 0 0 0 0 0 0 0999 V2000\n -0.2483 -2.7689 1.6580 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.4127 -1.5933 1.4182 C 0 0 2 0 0 0 0 0 0 0 0 0\n -0.7054 -0.3634 1.2663 C 0 0 1 0 0 0 0 0 0 0 0 0\n -0.0190 1.0154 1.2509 C ... |
CHEMBL56585::en2_A1:R;A2:R;A11:R | CHEMBL56585 | 2 | 1 | 50,057 | [
"\n RDKit 3D\n\n 45 48 0 0 0 0 0 0 0 0999 V2000\n -0.2783 1.0840 -2.2646 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.5813 0.3645 -0.7782 C 0 0 1 0 0 0 0 0 0 0 0 0\n -0.6380 -0.9542 -0.7651 C 0 0 1 0 0 0 0 0 0 0 0 0\n 0.8006 -1.5998 -1.1527 C ... |
CHEMBL560976::en3_A2:S;A5:S;A7:R;A9:S;A10:S;A12:R;A14:S;A16:S;A19:S;A21:S;A23:R;A25:S;A28:S | CHEMBL560976 | 3 | 4 | 50,058 | [
"\n RDKit 3D\n\n 68 70 0 0 0 0 0 0 0 0999 V2000\n -3.4666 0.9903 -3.7241 N 0 0 0 0 0 0 0 0 0 0 0 0\n -3.2252 1.1646 -2.2289 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.8185 0.3972 -1.2269 C 0 0 2 0 0 0 0 0 0 0 0 0\n -5.2721 0.3033 -1.3456 C ... |
CHEMBL553025::en0_A4:R;A18:R;A33:S;A34:R;A40:R;A45:R;A54:S;A55:R | CHEMBL553025 | 0 | 3 | 50,062 | [
"\n RDKit 3D\n\n111119 0 0 0 0 0 0 0 0999 V2000\n 4.5729 -3.0797 -1.8615 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.7489 -2.3712 -0.9310 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.0962 -0.6999 -1.1241 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.3473 0.1048 -1.7202 C ... |
CHEMBL563350::en1_A8:S;A16:R;A19:S;A31:S | CHEMBL563350 | 1 | 3 | 50,065 | [
"\n RDKit 3D\n\n 66 68 0 0 0 0 0 0 0 0999 V2000\n 2.8902 7.4014 -0.2880 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.0473 6.0235 -0.1220 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.2399 5.9633 -0.9424 O 0 0 0 0 0 0 0 0 0 0 0 0\n 2.3753 5.4868 0.9856 O ... |
CHEMBL56564::en0_A2:S;A5:R;A7:R | CHEMBL56564 | 0 | 2 | 50,068 | [
"\n RDKit 3D\n\n 41 44 0 0 0 0 0 0 0 0999 V2000\n -5.0962 0.3831 -0.8817 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.6741 0.0259 -0.2481 N 0 0 0 0 0 0 0 0 0 0 0 0\n -3.3211 1.1222 0.8604 C 0 0 1 0 0 0 0 0 0 0 0 0\n -3.8411 0.4061 2.1135 C ... |
CHEMBL553204::en2_A17:S;A19:S;A22:R;A24:S;A26:S;A36:S;A38:R;A40:R;A42:S;A44:S | CHEMBL553204 | 2 | 1 | 50,070 | [
"\n RDKit 3D\n\n 88 92 0 0 0 0 0 0 0 0999 V2000\n -6.7210 5.0797 -3.2174 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.3876 4.9394 -2.4592 O 0 0 0 0 0 0 0 0 0 0 0 0\n -4.6729 4.0049 -2.2586 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.3567 4.0979 -1.6136 C ... |
CHEMBL532::en0_A2:S;A6:S;A8:S;A10:R;A12:S;A16:R;A18:R;A21:R;A23:S;A25:R;A27:R;A30:R;A34:S;A36:R;A40:R;A44:S;A46:R;A48:S | CHEMBL532 | 0 | 1 | 50,071 | [
"\n RDKit 3D\n\n118120 0 0 0 0 0 0 0 0999 V2000\n -4.9637 -0.3301 -3.6970 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.4645 -1.4491 -2.5318 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.6456 -1.3287 -1.2198 C 0 0 2 0 0 0 0 0 0 0 0 0\n -3.1844 -1.7139 -1.4544 O ... |
CHEMBL56585::en3_A1:S;A2:S;A11:S | CHEMBL56585 | 3 | 1 | 50,072 | [
"\n RDKit 3D\n\n 45 48 0 0 0 0 0 0 0 0999 V2000\n 0.8085 -1.8055 -1.8982 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.2171 -1.6084 -0.4840 C 0 0 2 0 0 0 0 0 0 0 0 0\n -0.7505 -0.2573 -0.6940 C 0 0 2 0 0 0 0 0 0 0 0 0\n 0.0417 1.0439 -1.0018 C ... |
CHEMBL571209::en0_A5:S | CHEMBL571209 | 0 | 2 | 50,073 | [
"\n RDKit 3D\n\n 30 31 0 0 0 0 0 0 0 0999 V2000\n -1.8085 -3.0234 -0.7496 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.1804 -1.8959 -0.5545 N 0 0 0 0 0 0 0 0 0 0 0 0\n -0.0077 -1.2030 -1.1103 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.2655 0.0782 -0.8164 C ... |
CHEMBL571209::en1_A5:R | CHEMBL571209 | 1 | 1 | 50,075 | [
"\n RDKit 3D\n\n 30 31 0 0 0 0 0 0 0 0999 V2000\n -2.9419 2.4783 -0.0850 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.8939 1.2279 -0.1397 N 0 0 0 0 0 0 0 0 0 0 0 0\n -0.5343 1.6188 -0.3657 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.1953 0.3788 -0.4236 C ... |
CHEMBL560976::en2_A2:S;A5:R;A7:S;A9:S;A10:R;A12:S;A14:R;A16:R;A19:R;A21:R;A23:R;A25:R;A28:R | CHEMBL560976 | 2 | 3 | 50,076 | [
"\n RDKit 3D\n\n 68 70 0 0 0 0 0 0 0 0999 V2000\n 7.4786 -1.0716 -0.4540 N 0 0 0 0 0 0 0 0 0 0 0 0\n 6.1330 -1.1553 -0.1701 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.5714 0.4420 -0.5549 C 0 0 2 0 0 0 0 0 0 0 0 0\n 5.9284 1.4947 0.4764 C ... |
CHEMBL571948::en0_A1:S | CHEMBL571948 | 0 | 2 | 50,079 | [
"\n RDKit 3D\n\n 37 39 0 0 0 0 0 0 0 0999 V2000\n 5.2709 -1.0034 -1.0325 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.8058 -0.1102 -0.0049 C 0 0 2 0 0 0 0 0 0 0 0 0\n 5.2914 -0.1342 1.3359 N 0 0 0 0 0 0 0 0 0 0 0 0\n 3.3942 0.0042 -0.0553 C ... |
CHEMBL571948::en1_A1:R | CHEMBL571948 | 1 | 1 | 50,081 | [
"\n RDKit 3D\n\n 37 39 0 0 0 0 0 0 0 0999 V2000\n 5.4801 -0.2315 0.8509 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.6861 -0.4953 -0.3004 C 0 0 1 0 0 0 0 0 0 0 0 0\n 4.5572 -1.6481 -0.8048 N 0 0 0 0 0 0 0 0 0 0 0 0\n 3.4547 0.3103 -0.1542 C ... |
CHEMBL572284::en0_A25:R | CHEMBL572284 | 0 | 2 | 50,082 | [
"\n RDKit 3D\n\n 55 56 0 0 0 0 0 0 0 0999 V2000\n 4.9935 -3.6961 0.0940 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.6114 -2.5757 0.3305 O 0 0 0 0 0 0 0 0 0 0 0 0\n 3.3306 -2.1086 0.0814 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.4412 -3.1177 -0.1279 C ... |
CHEMBL572284::en1_A25:S | CHEMBL572284 | 1 | 2 | 50,084 | [
"\n RDKit 3D\n\n 55 56 0 0 0 0 0 0 0 0999 V2000\n 5.2790 2.9012 -1.8744 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.8163 1.5591 -1.1644 O 0 0 0 0 0 0 0 0 0 0 0 0\n 3.4829 1.7261 -0.9935 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.6734 2.6723 -1.3844 C ... |
CHEMBL572284::en2_A25:R | CHEMBL572284 | 2 | 3 | 50,086 | [
"\n RDKit 3D\n\n 55 56 0 0 0 0 0 0 0 0999 V2000\n 4.4431 1.5756 -0.5356 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.8819 0.3012 0.1959 O 0 0 0 0 0 0 0 0 0 0 0 0\n 2.7465 0.7586 0.8493 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.3063 1.9815 1.1068 C ... |
CHEMBL567597::en1_A1:S;A4:R;A5:S;A10:S;A12:S;A16:S;A17:S | CHEMBL567597 | 1 | 1 | 50,089 | [
"\n RDKit 3D\n\n 42 45 0 0 0 0 0 0 0 0999 V2000\n -0.0995 2.9653 -0.5598 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.3771 1.8355 0.7048 C 0 0 1 0 0 0 0 0 0 0 0 0\n -1.8467 1.8537 0.7951 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.2561 1.1016 -0.4614 C ... |
CHEMBL56564::en1_A2:R;A5:S;A7:S | CHEMBL56564 | 1 | 2 | 50,090 | [
"\n RDKit 3D\n\n 41 44 0 0 0 0 0 0 0 0999 V2000\n -5.4228 -0.9630 -0.3868 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.9053 -0.9577 -0.1994 N 0 0 0 0 0 0 0 0 0 0 0 0\n -3.3615 -0.5891 1.1488 C 0 0 2 0 0 0 0 0 0 0 0 0\n -3.5364 0.8477 1.5320 C ... |
CHEMBL566534::en1_A2:S;A4:R;A6:S;A10:R;A11:R;A15:R;A16:S;A18:S | CHEMBL566534 | 1 | 1 | 50,092 | [
"\n RDKit 3D\n\n 47 50 0 0 0 0 0 0 0 0999 V2000\n 3.1165 1.6186 1.8973 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.9799 0.8629 0.7231 O 0 0 0 0 0 0 0 0 0 0 0 0\n 1.9777 0.1382 0.6720 C 0 0 1 0 0 0 0 0 0 0 0 0\n 0.8036 0.7338 0.7911 O ... |
CHEMBL5314514::en4_A2:R;A7:R;A24:R;A27:R;A47:R;A51:S;A59:R;A60:R | CHEMBL5314514 | 4 | 14 | 50,093 | [
"\n RDKit 3D\n\n154162 0 0 0 0 0 0 0 0999 V2000\n -5.6505 -2.7244 -2.4293 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.6253 -3.9156 -1.2691 N 0 0 0 0 0 0 0 0 0 0 0 0\n -5.5868 -3.2100 0.1024 C 0 0 2 0 0 0 0 0 0 0 0 0\n -6.8758 -2.7606 0.5516 C ... |
CHEMBL553025::en3_A4:S;A18:R;A33:S;A34:R;A40:R;A45:R;A54:S;A55:R | CHEMBL553025 | 3 | 2 | 50,107 | [
"\n RDKit 3D\n\n111119 0 0 0 0 0 0 0 0999 V2000\n 6.9146 2.6265 -1.6015 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.8521 1.7831 -0.7230 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.0200 1.1411 -1.6078 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.8503 1.4218 -1.9079 C ... |
CHEMBL553025::en4_A4:R;A18:S;A33:S;A34:R;A40:R;A45:R;A54:S;A55:R | CHEMBL553025 | 4 | 3 | 50,109 | [
"\n RDKit 3D\n\n111119 0 0 0 0 0 0 0 0999 V2000\n -7.0349 3.4386 1.0196 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.9124 2.1315 0.9402 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.4973 2.7924 1.3061 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.7702 2.2584 2.3552 C ... |
CHEMBL566534::en0_A2:R;A4:R;A6:S;A10:R;A11:R;A15:R;A16:S;A18:S | CHEMBL566534 | 0 | 1 | 50,112 | [
"\n RDKit 3D\n\n 47 50 0 0 0 0 0 0 0 0999 V2000\n 3.5292 -0.1050 1.9218 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.1242 -0.6582 0.7480 O 0 0 0 0 0 0 0 0 0 0 0 0\n 2.3281 0.5063 0.1782 C 0 0 2 0 0 0 0 0 0 0 0 0\n 1.3662 0.7276 1.1154 O ... |
CHEMBL572284::en3_A25:S | CHEMBL572284 | 3 | 2 | 50,113 | [
"\n RDKit 3D\n\n 55 56 0 0 0 0 0 0 0 0999 V2000\n 4.8167 1.5744 0.2635 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.6825 0.9473 -0.1813 O 0 0 0 0 0 0 0 0 0 0 0 0\n 2.5793 1.8928 0.1034 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.6266 2.9958 0.8830 C ... |
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