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 |
|---|---|---|---|---|---|
CHEMBL1200449::en1_A7:S;A9:R;A15:R;A16:S;A25:S;A27:S;A29:R;A32:S | CHEMBL1200449 | 1 | 1 | 1,935 | [
"\n RDKit 3D\n\n 65 68 0 0 0 0 0 0 0 0999 V2000\n 6.8652 1.8347 -1.0867 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.8544 0.7243 -0.5199 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.6935 0.5918 0.6115 O 0 0 0 0 0 0 0 0 0 0 0 0\n 5.2107 0.4952 -1.5626 O ... |
CHEMBL1187572::en1_A2:R;A16:S;A31:R;A32:R;A38:S;A43:S;A52:S;A53:S;A55:S;A57:R | CHEMBL1187572 | 1 | 2 | 1,936 | [
"\n RDKit 3D\n\n115124 0 0 0 0 0 0 0 0999 V2000\n -9.3115 0.7997 0.7992 C 0 0 0 0 0 0 0 0 0 0 0 0\n -7.8564 1.2814 0.9799 C 0 0 0 0 0 0 0 0 0 0 0 0\n -6.8053 0.6342 0.2537 C 0 0 1 0 0 0 0 0 0 0 0 0\n -6.3121 1.1045 -1.1100 C ... |
CHEMBL1200342::en3_A7:R;A9:S;A12:R;A13:S;A15:S;A23:R;A25:R;A26:R;A29:S | CHEMBL1200342 | 3 | 1 | 1,938 | [
"\n RDKit 3D\n\n 62 65 0 0 0 0 0 0 0 0999 V2000\n 6.3674 2.0767 -0.5802 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.3801 1.2442 0.3598 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.7743 2.0095 1.2136 O 0 0 0 0 0 0 0 0 0 0 0 0\n 5.3383 0.1259 0.0321 O ... |
CHEMBL1200384::en2_A8:S;A14:S;A17:R;A18:S;A27:S;A29:S;A31:R;A34:S | CHEMBL1200384 | 2 | 1 | 1,939 | [
"\n RDKit 3D\n\n 73 76 0 0 0 0 0 0 0 0999 V2000\n 4.8528 3.6836 1.8019 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.0031 2.5595 0.7001 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.7066 2.4484 0.1226 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.7216 2.6731 0.6254 O ... |
CHEMBL1200412::en1_A1:R;A4:R;A5:S;A14:R;A15:S;A18:S | CHEMBL1200412 | 1 | 4 | 1,940 | [
"\n RDKit 3D\n\n 64 68 0 0 0 0 0 0 0 0999 V2000\n -0.2867 1.1620 1.6495 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.1413 0.2594 0.4014 C 0 0 1 0 0 0 0 0 0 0 0 0\n -0.5949 -0.9742 0.5146 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.0249 -1.1246 0.6837 C ... |
CHEMBL1200436::en3_A1:R;A7:R;A10:R;A11:S;A14:R;A16:R;A19:S | CHEMBL1200436 | 3 | 1 | 1,944 | [
"\n RDKit 3D\n\n 52 55 0 0 0 0 0 0 0 0999 V2000\n -2.9182 -1.3083 -1.4763 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.3563 -0.2713 -0.5920 C 0 0 1 0 0 0 0 0 0 0 0 0\n -2.8751 1.1907 -1.2948 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.2129 1.2381 -1.2369 O ... |
CHEMBL1200412::en2_A1:S;A4:S;A5:S;A14:R;A15:S;A18:S | CHEMBL1200412 | 2 | 4 | 1,945 | [
"\n RDKit 3D\n\n 64 68 0 0 0 0 0 0 0 0999 V2000\n -0.0933 1.2062 1.4816 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.0951 -0.0451 0.4820 C 0 0 2 0 0 0 0 0 0 0 0 0\n -0.5209 0.7984 -0.8399 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.9182 1.1350 -0.7678 C ... |
CHEMBL1187572::en3_A2:R;A16:S;A31:R;A32:S;A38:S;A43:S;A52:R;A53:S;A55:S;A57:S | CHEMBL1187572 | 3 | 2 | 1,949 | [
"\n RDKit 3D\n\n115124 0 0 0 0 0 0 0 0999 V2000\n -7.7475 -1.6708 -1.4694 C 0 0 0 0 0 0 0 0 0 0 0 0\n -7.3000 -0.5575 -2.0570 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.7918 -0.0502 -1.9318 C 0 0 1 0 0 0 0 0 0 0 0 0\n -5.0933 -0.0027 -0.5623 C ... |
CHEMBL1200436::en0_A1:S;A7:S;A10:R;A11:S;A14:R;A16:R;A19:S | CHEMBL1200436 | 0 | 1 | 1,951 | [
"\n RDKit 3D\n\n 52 55 0 0 0 0 0 0 0 0999 V2000\n 2.3843 -1.9398 -0.0758 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.1160 -0.7258 -0.4460 C 0 0 2 0 0 0 0 0 0 0 0 0\n 2.6883 -0.3332 -1.8753 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.1902 -0.3778 -1.9727 O ... |
CHEMBL1200342::en2_A7:S;A9:S;A12:R;A13:S;A15:S;A23:R;A25:R;A26:R;A29:S | CHEMBL1200342 | 2 | 2 | 1,952 | [
"\n RDKit 3D\n\n 62 65 0 0 0 0 0 0 0 0999 V2000\n 4.3777 -1.7850 -2.5811 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.6949 -1.6912 -1.0184 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.7766 -1.1823 -0.5289 O 0 0 0 0 0 0 0 0 0 0 0 0\n 3.6646 -1.6480 -0.3317 O ... |
CHEMBL1200376::en2_A1:R;A3:S;A4:S;A13:S;A15:S;A17:R;A20:S;A22:S | CHEMBL1200376 | 2 | 1 | 1,954 | [
"\n RDKit 3D\n\n 69 73 0 0 0 0 0 0 0 0999 V2000\n 0.3115 -1.9757 -2.6677 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.7613 -2.0140 -1.0878 C 0 0 2 0 0 0 0 0 0 0 0 0\n -0.3507 -2.3216 -0.2024 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.9214 -1.0907 0.3288 C ... |
CHEMBL1200436::en1_A1:R;A7:S;A10:R;A11:S;A14:R;A16:R;A19:S | CHEMBL1200436 | 1 | 1 | 1,955 | [
"\n RDKit 3D\n\n 52 55 0 0 0 0 0 0 0 0999 V2000\n 2.7890 0.9149 1.4714 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.2325 0.2406 0.2651 C 0 0 1 0 0 0 0 0 0 0 0 0\n 2.7554 1.3460 -0.8823 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.2548 1.3380 -0.9853 O ... |
CHEMBL1200436::en4_A1:S;A7:S;A10:S;A11:S;A14:R;A16:R;A19:S | CHEMBL1200436 | 4 | 1 | 1,956 | [
"\n RDKit 3D\n\n 52 55 0 0 0 0 0 0 0 0999 V2000\n 2.5875 1.1963 0.9337 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.1732 -0.3626 0.5491 C 0 0 2 0 0 0 0 0 0 0 0 0\n 2.7557 -1.2251 1.4881 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.2550 -1.3311 1.5356 O ... |
CHEMBL1163::en0_A5:S;A9:R;A17:R;A37:R | CHEMBL1163 | 0 | 12 | 1,957 | [
"\n RDKit 3D\n\n103105 0 0 0 0 0 0 0 0999 V2000\n 4.6195 5.2544 -2.1083 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.8944 4.0290 -1.0468 O 0 0 0 0 0 0 0 0 0 0 0 0\n 4.5868 2.9966 -1.4685 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.2058 2.7118 -2.5570 O ... |
CHEMBL1200384::en3_A8:R;A14:S;A17:R;A18:S;A27:S;A29:S;A31:R;A34:S | CHEMBL1200384 | 3 | 2 | 1,969 | [
"\n RDKit 3D\n\n 73 76 0 0 0 0 0 0 0 0999 V2000\n 6.7929 2.3230 -0.0957 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.6346 1.3286 0.3692 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.3392 0.5459 -0.7488 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.9308 0.4693 -1.8252 O ... |
CHEMBL1200542::en1_A7:S;A10:R;A11:S;A20:R;A22:R;A25:S | CHEMBL1200542 | 1 | 1 | 1,971 | [
"\n RDKit 3D\n\n 59 62 0 0 0 0 0 0 0 0999 V2000\n 4.3210 2.4493 0.8468 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.5098 0.8059 1.3475 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.4980 0.6083 2.4700 O 0 0 0 0 0 0 0 0 0 0 0 0\n 4.7745 0.1987 0.2616 O ... |
CHEMBL1200449::en4_A7:R;A9:R;A15:S;A16:S;A25:S;A27:S;A29:R;A32:S | CHEMBL1200449 | 4 | 2 | 1,972 | [
"\n RDKit 3D\n\n 65 68 0 0 0 0 0 0 0 0999 V2000\n 5.0795 -1.8617 1.4764 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.0850 -1.0669 1.8833 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.1773 -1.0220 2.6135 O 0 0 0 0 0 0 0 0 0 0 0 0\n 4.4125 0.2597 1.2116 O ... |
CHEMBL1200570::en2_A3:S;A5:R;A7:R;A9:R | CHEMBL1200570 | 2 | 1 | 1,974 | [
"\n RDKit 3D\n\n 30 29 0 0 0 0 0 0 0 0999 V2000\n 4.1715 0.0325 -0.3883 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.2702 -1.2238 -0.3201 N 0 0 0 0 0 0 0 0 0 0 0 0\n 1.9324 -0.5451 -0.4507 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.5220 0.1520 0.7956 C ... |
CHEMBL1200570::en4_A3:S;A5:S;A7:S;A9:R | CHEMBL1200570 | 4 | 1 | 1,975 | [
"\n RDKit 3D\n\n 30 29 0 0 0 0 0 0 0 0999 V2000\n 3.8651 0.0988 1.1571 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.2413 0.7074 0.2918 N 0 0 0 0 0 0 0 0 0 0 0 0\n 1.8255 0.7757 0.3382 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.4550 -0.6564 -0.0988 C ... |
CHEMBL1200570::en0_A3:S;A5:S;A7:R;A9:R | CHEMBL1200570 | 0 | 1 | 1,976 | [
"\n RDKit 3D\n\n 30 29 0 0 0 0 0 0 0 0999 V2000\n 3.6213 0.4437 0.3088 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.5016 -0.3437 0.9576 N 0 0 0 0 0 0 0 0 0 0 0 0\n 1.8776 -1.1291 0.1484 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.3283 -0.7701 -1.2102 C ... |
CHEMBL1200542::en0_A7:R;A10:R;A11:S;A20:R;A22:R;A25:S | CHEMBL1200542 | 0 | 2 | 1,977 | [
"\n RDKit 3D\n\n 59 62 0 0 0 0 0 0 0 0999 V2000\n 6.1650 -1.1968 -1.2499 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.7122 -0.6936 0.0703 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.7090 -0.9331 1.1769 O 0 0 0 0 0 0 0 0 0 0 0 0\n 5.3720 0.7078 -0.2562 O ... |
CHEMBL1200570::en3_A3:R;A5:R;A7:R;A9:R | CHEMBL1200570 | 3 | 1 | 1,979 | [
"\n RDKit 3D\n\n 30 29 0 0 0 0 0 0 0 0999 V2000\n 3.9396 -0.2345 -0.0376 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.9469 -1.3937 -0.0024 N 0 0 0 0 0 0 0 0 0 0 0 0\n 1.7325 -0.7037 -0.5710 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.2841 0.5736 0.0246 C ... |
CHEMBL1200500::en2_A8:S;A14:S;A17:R;A18:S;A27:S;A29:S;A31:R;A34:S | CHEMBL1200500 | 2 | 1 | 1,980 | [
"\n RDKit 3D\n\n 73 76 0 0 0 0 0 0 0 0999 V2000\n 5.9810 -2.6823 -2.1582 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.8910 -2.0633 -2.5745 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.4631 -0.8198 -1.6184 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.5431 -0.9926 -0.4261 O ... |
CHEMBL1163::en2_A5:S;A9:R;A17:S;A37:R | CHEMBL1163 | 2 | 14 | 1,981 | [
"\n RDKit 3D\n\n103105 0 0 0 0 0 0 0 0999 V2000\n 8.1568 -0.8023 1.9248 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.2033 -0.9110 1.0691 O 0 0 0 0 0 0 0 0 0 0 0 0\n 6.7104 0.5463 0.8968 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.1626 1.4881 1.4902 O ... |
CHEMBL1200570::en1_A3:R;A5:S;A7:R;A9:R | CHEMBL1200570 | 1 | 2 | 1,995 | [
"\n RDKit 3D\n\n 30 29 0 0 0 0 0 0 0 0999 V2000\n 3.9209 0.1189 -0.7548 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.0482 -0.9446 0.0051 N 0 0 0 0 0 0 0 0 0 0 0 0\n 1.7223 -0.5895 -0.4846 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.2694 0.7721 -0.2030 C ... |
CHEMBL1200542::en3_A7:S;A10:S;A11:S;A20:R;A22:R;A25:S | CHEMBL1200542 | 3 | 1 | 1,997 | [
"\n RDKit 3D\n\n 59 62 0 0 0 0 0 0 0 0999 V2000\n 8.0819 -1.2101 -0.7671 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.0981 -0.9914 0.3063 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.3029 -0.4286 1.4394 O 0 0 0 0 0 0 0 0 0 0 0 0\n 6.0014 -0.8761 -0.2705 O ... |
CHEMBL1200449::en0_A7:R;A9:R;A15:R;A16:S;A25:S;A27:S;A29:R;A32:S | CHEMBL1200449 | 0 | 2 | 1,998 | [
"\n RDKit 3D\n\n 65 68 0 0 0 0 0 0 0 0999 V2000\n 5.8178 2.2349 -2.0062 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.7630 0.6095 -1.4534 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.6813 0.0355 -1.3165 O 0 0 0 0 0 0 0 0 0 0 0 0\n 4.5829 0.4978 -1.2080 O ... |
CHEMBL1200515::en4_A4:R;A5:R;A7:S;A21:R;A23:S;A39:R | CHEMBL1200515 | 4 | 2 | 2,000 | [
"\n RDKit 3D\n\n 80 85 0 0 0 0 0 0 0 0999 V2000\n -2.4054 -4.0207 -0.1006 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.0017 -3.1505 0.8855 O 0 0 0 0 0 0 0 0 0 0 0 0\n -1.1844 -1.9475 0.4097 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.6331 -1.9913 -0.6981 O ... |
CHEMBL1200515::en2_A4:R;A5:S;A7:R;A21:R;A23:S;A39:R | CHEMBL1200515 | 2 | 2 | 2,002 | [
"\n RDKit 3D\n\n 80 85 0 0 0 0 0 0 0 0999 V2000\n -1.4399 -3.9626 3.5539 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.9429 -2.9248 3.0824 O 0 0 0 0 0 0 0 0 0 0 0 0\n -1.5053 -2.3214 1.9356 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.2933 -2.9804 1.3874 O ... |
CHEMBL1200515::en3_A4:S;A5:S;A7:R;A21:R;A23:S;A39:R | CHEMBL1200515 | 3 | 3 | 2,004 | [
"\n RDKit 3D\n\n 80 85 0 0 0 0 0 0 0 0999 V2000\n 1.8229 -3.8953 1.1464 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.3696 -2.9427 0.6143 O 0 0 0 0 0 0 0 0 0 0 0 0\n 0.8862 -1.7985 1.4254 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.9906 -1.9302 2.6196 O ... |
CHEMBL1200542::en2_A7:R;A10:S;A11:S;A20:R;A22:R;A25:S | CHEMBL1200542 | 2 | 1 | 2,007 | [
"\n RDKit 3D\n\n 59 62 0 0 0 0 0 0 0 0999 V2000\n 5.9454 1.5568 2.5524 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.3890 0.6717 1.4876 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.1413 1.3985 0.4286 O 0 0 0 0 0 0 0 0 0 0 0 0\n 5.3001 -0.4505 1.7368 O ... |
CHEMBL1200515::en1_A4:S;A5:R;A7:R;A21:R;A23:S;A39:R | CHEMBL1200515 | 1 | 3 | 2,008 | [
"\n RDKit 3D\n\n 80 85 0 0 0 0 0 0 0 0999 V2000\n -1.1917 -4.3586 0.8787 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.8608 -3.2386 0.5053 O 0 0 0 0 0 0 0 0 0 0 0 0\n -0.8699 -2.0302 1.3896 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.0564 -2.2147 2.5507 O ... |
CHEMBL1200500::en4_A8:S;A14:R;A17:S;A18:S;A27:S;A29:S;A31:R;A34:S | CHEMBL1200500 | 4 | 1 | 2,011 | [
"\n RDKit 3D\n\n 73 76 0 0 0 0 0 0 0 0999 V2000\n 5.7740 4.1053 1.9387 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.4840 3.5612 1.4894 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.3318 2.2788 1.3946 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.8632 1.4373 2.1758 O ... |
CHEMBL1200538::en0_A7:S;A9:R;A12:R;A13:S;A22:S;A24:S;A26:R;A29:S | CHEMBL1200538 | 0 | 1 | 2,012 | [
"\n RDKit 3D\n\n 62 65 0 0 0 0 0 0 0 0999 V2000\n 6.9119 0.0536 -1.8687 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.6074 -0.5284 -1.3597 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.3197 -1.3402 -0.8293 O 0 0 0 0 0 0 0 0 0 0 0 0\n 4.8383 0.6083 -1.7011 O ... |
CHEMBL1200538::en1_A7:R;A9:R;A12:R;A13:S;A22:S;A24:S;A26:R;A29:S | CHEMBL1200538 | 1 | 1 | 2,013 | [
"\n RDKit 3D\n\n 62 65 0 0 0 0 0 0 0 0999 V2000\n 7.1449 -1.5088 0.7907 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.0772 -1.2271 0.0667 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.1644 -0.2103 -0.8324 O 0 0 0 0 0 0 0 0 0 0 0 0\n 5.0426 -1.6516 0.4274 O ... |
CHEMBL1200542::en4_A7:R;A10:R;A11:R;A20:R;A22:R;A25:S | CHEMBL1200542 | 4 | 2 | 2,014 | [
"\n RDKit 3D\n\n 59 62 0 0 0 0 0 0 0 0999 V2000\n 5.8779 1.1517 -0.1158 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.5364 -0.4517 -0.3299 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.0255 -1.2352 0.1418 O 0 0 0 0 0 0 0 0 0 0 0 0\n 4.6537 -0.2687 -1.2423 O ... |
CHEMBL1200500::en0_A8:S;A14:R;A17:R;A18:S;A27:S;A29:S;A31:R;A34:S | CHEMBL1200500 | 0 | 1 | 2,016 | [
"\n RDKit 3D\n\n 73 76 0 0 0 0 0 0 0 0999 V2000\n -5.0197 4.0790 1.6220 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.6556 3.2421 1.1992 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.5303 1.9903 1.5754 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.3449 1.2606 1.9667 O ... |
CHEMBL1200449::en2_A7:R;A9:S;A15:R;A16:S;A25:S;A27:S;A29:R;A32:S | CHEMBL1200449 | 2 | 1 | 2,017 | [
"\n RDKit 3D\n\n 65 68 0 0 0 0 0 0 0 0999 V2000\n 6.4864 1.8058 -1.7993 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.8174 0.5005 -1.0160 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.1077 -0.4533 -1.0952 O 0 0 0 0 0 0 0 0 0 0 0 0\n 4.9385 1.1761 -0.2758 O ... |
CHEMBL1200500::en3_A8:R;A14:S;A17:R;A18:S;A27:S;A29:S;A31:R;A34:S | CHEMBL1200500 | 3 | 1 | 2,018 | [
"\n RDKit 3D\n\n 73 76 0 0 0 0 0 0 0 0999 V2000\n 5.2533 2.1005 -4.8569 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.6162 0.7977 -3.9919 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.0751 1.4903 -2.6878 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.6877 2.2406 -1.9334 O ... |
CHEMBL1200538::en2_A7:S;A9:S;A12:R;A13:S;A22:S;A24:S;A26:R;A29:S | CHEMBL1200538 | 2 | 2 | 2,019 | [
"\n RDKit 3D\n\n 62 65 0 0 0 0 0 0 0 0999 V2000\n 4.8878 -1.3539 -2.9926 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.1829 -1.2550 -1.4283 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.0667 -0.3235 -0.9857 O 0 0 0 0 0 0 0 0 0 0 0 0\n 4.4013 -1.7358 -0.6866 O ... |
CHEMBL1200538::en4_A7:S;A9:R;A12:S;A13:S;A22:S;A24:S;A26:R;A29:S | CHEMBL1200538 | 4 | 1 | 2,021 | [
"\n RDKit 3D\n\n 62 65 0 0 0 0 0 0 0 0999 V2000\n 6.5537 1.6625 -1.5749 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.3172 0.8110 -1.2031 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.1254 -0.1525 -1.2630 O 0 0 0 0 0 0 0 0 0 0 0 0\n 4.4987 1.9052 -0.9071 O ... |
CHEMBL1200592::en1_A10:S;A13:R;A14:S;A23:R;A25:R;A28:S | CHEMBL1200592 | 1 | 2 | 2,022 | [
"\n RDKit 3D\n\n 68 71 0 0 0 0 0 0 0 0999 V2000\n 6.3644 -1.5799 -0.3723 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.9665 -0.4389 -0.8198 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.5108 -0.0112 -2.2544 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.5478 0.8874 0.0721 C ... |
CHEMBL1187572::en4_A2:S;A16:S;A31:S;A32:R;A38:S;A43:R;A52:S;A53:S;A55:S;A57:S | CHEMBL1187572 | 4 | 3 | 2,024 | [
"\n RDKit 3D\n\n115124 0 0 0 0 0 0 0 0999 V2000\n 6.2585 -0.7927 -4.4732 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.4028 -0.8189 -3.1745 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.3507 0.8811 -2.8555 C 0 0 2 0 0 0 0 0 0 0 0 0\n 6.6694 1.3620 -2.1479 C ... |
CHEMBL1200449::en3_A7:S;A9:S;A15:R;A16:S;A25:S;A27:S;A29:R;A32:S | CHEMBL1200449 | 3 | 1 | 2,027 | [
"\n RDKit 3D\n\n 65 68 0 0 0 0 0 0 0 0999 V2000\n 5.2587 0.4951 -2.8394 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.4905 0.6197 -1.5560 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.6445 1.6643 -1.5336 O 0 0 0 0 0 0 0 0 0 0 0 0\n 4.8874 0.0516 -0.4984 O ... |
CHEMBL1200562::en2_A7:R;A14:S;A15:S;A24:R;A26:R;A27:R;A30:S | CHEMBL1200562 | 2 | 2 | 2,028 | [
"\n RDKit 3D\n\n 70 73 0 0 0 0 0 0 0 0999 V2000\n 5.3181 -2.0976 -0.3329 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.3296 -2.7076 0.7697 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.2110 -3.2662 0.1162 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.4447 -2.4619 -0.8428 C ... |
CHEMBL1200500::en1_A8:R;A14:R;A17:R;A18:S;A27:S;A29:S;A31:R;A34:S | CHEMBL1200500 | 1 | 1 | 2,030 | [
"\n RDKit 3D\n\n 73 76 0 0 0 0 0 0 0 0999 V2000\n 5.2196 0.7327 -3.2142 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.3640 1.9807 -2.6101 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.4509 2.3037 -1.4307 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.4429 2.7782 -1.4536 O ... |
CHEMBL1200515::en0_A4:R;A5:R;A7:R;A21:R;A23:S;A39:R | CHEMBL1200515 | 0 | 3 | 2,031 | [
"\n RDKit 3D\n\n 80 85 0 0 0 0 0 0 0 0999 V2000\n 2.7223 -1.5285 -5.1867 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.2858 -0.7285 -4.2147 O 0 0 0 0 0 0 0 0 0 0 0 0\n 1.1176 -0.7771 -3.6834 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.5903 -1.8218 -3.9201 O ... |
CHEMBL1200562::en1_A7:S;A14:R;A15:S;A24:R;A26:R;A27:R;A30:S | CHEMBL1200562 | 1 | 2 | 2,034 | [
"\n RDKit 3D\n\n 70 73 0 0 0 0 0 0 0 0999 V2000\n 6.6251 -0.6942 0.4159 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.8034 -1.2078 -0.9669 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.5137 -1.4915 -1.5614 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.5219 -0.4460 -1.6362 C ... |
CHEMBL1200562::en3_A7:S;A14:S;A15:S;A24:R;A26:R;A27:R;A30:S | CHEMBL1200562 | 3 | 1 | 2,036 | [
"\n RDKit 3D\n\n 70 73 0 0 0 0 0 0 0 0999 V2000\n 6.5200 1.1663 2.1679 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.6454 0.6279 0.7863 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.4581 -0.6429 0.4952 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.1002 -1.1386 0.7207 C ... |
CHEMBL1200562::en4_A7:R;A14:R;A15:R;A24:R;A26:R;A27:R;A30:S | CHEMBL1200562 | 4 | 1 | 2,037 | [
"\n RDKit 3D\n\n 70 73 0 0 0 0 0 0 0 0999 V2000\n 5.2839 -1.5396 2.3086 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.4925 -0.4145 3.1589 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.1188 1.0074 2.3047 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.7086 0.9907 1.9598 C ... |
CHEMBL1195136::en1_A23:R;A26:R | CHEMBL1195136 | 1 | 4 | 2,038 | [
"\n RDKit 3D\n\n 67 70 0 0 0 0 0 0 0 0999 V2000\n -5.5697 -2.5602 0.5227 C 0 0 0 0 0 0 0 0 0 0 0 0\n -6.0724 -1.4451 0.1063 C 0 0 0 0 0 0 0 0 0 0 0 0\n -6.8965 -1.5170 -1.1373 C 0 0 0 0 0 0 0 0 0 0 0 0\n -6.8334 -0.6198 1.1761 C ... |
CHEMBL1200538::en3_A7:R;A9:S;A12:R;A13:S;A22:S;A24:S;A26:R;A29:S | CHEMBL1200538 | 3 | 1 | 2,042 | [
"\n RDKit 3D\n\n 62 65 0 0 0 0 0 0 0 0999 V2000\n 6.0649 -2.8068 -0.1237 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.9339 -2.2523 0.4258 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.8370 -2.4605 0.4317 O 0 0 0 0 0 0 0 0 0 0 0 0\n 5.3641 -0.8357 0.8328 O ... |
CHEMBL1200545::en0_A7:S;A12:R;A15:R;A16:S;A18:S;A26:S;A28:S;A30:R;A33:S | CHEMBL1200545 | 0 | 1 | 2,043 | [
"\n RDKit 3D\n\n 67 70 0 0 0 0 0 0 0 0999 V2000\n 3.1518 4.4011 0.9532 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.2395 3.0480 0.0988 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.5925 3.3102 -1.0634 O 0 0 0 0 0 0 0 0 0 0 0 0\n 2.9525 2.0967 0.6937 O ... |
CHEMBL1200545::en4_A7:S;A12:R;A15:S;A16:S;A18:S;A26:S;A28:S;A30:R;A33:S | CHEMBL1200545 | 4 | 1 | 2,044 | [
"\n RDKit 3D\n\n 67 70 0 0 0 0 0 0 0 0999 V2000\n -5.2142 4.1468 -0.3154 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.8531 2.6822 -0.9677 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.9736 2.7330 -2.1485 O 0 0 0 0 0 0 0 0 0 0 0 0\n -4.2800 1.9054 -0.1401 O ... |
CHEMBL1200545::en1_A7:R;A12:R;A15:R;A16:S;A18:S;A26:S;A28:S;A30:R;A33:S | CHEMBL1200545 | 1 | 2 | 2,045 | [
"\n RDKit 3D\n\n 67 70 0 0 0 0 0 0 0 0999 V2000\n 4.8585 -1.0353 2.6573 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.7466 -0.0458 1.8597 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.4381 0.4175 0.8787 O 0 0 0 0 0 0 0 0 0 0 0 0\n 3.8547 0.8966 2.2850 O ... |
CHEMBL1200600::en0_A3:S;A7:R;A8:S;A10:S;A18:S;A20:S;A22:R;A25:S | CHEMBL1200600 | 0 | 1 | 2,047 | [
"\n RDKit 3D\n\n 56 59 0 0 0 0 0 0 0 0999 V2000\n 3.7932 -0.1533 2.2730 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.1095 0.3924 1.3184 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.5137 1.6113 1.5622 O 0 0 0 0 0 0 0 0 0 0 0 0\n 3.3231 -0.0136 -0.1086 C ... |
CHEMBL1200585::en3_A1:R;A9:R;A12:R;A13:S;A16:R;A18:R;A21:S | CHEMBL1200585 | 3 | 1 | 2,048 | [
"\n RDKit 3D\n\n 56 59 0 0 0 0 0 0 0 0999 V2000\n 2.2501 0.1968 1.7480 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.8656 -0.1390 0.3986 C 0 0 1 0 0 0 0 0 0 0 0 0\n 2.7063 1.0761 -0.4534 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.2525 0.6601 -0.5192 C ... |
CHEMBL1200585::en0_A1:S;A9:S;A12:R;A13:S;A16:R;A18:R;A21:S | CHEMBL1200585 | 0 | 1 | 2,049 | [
"\n RDKit 3D\n\n 56 59 0 0 0 0 0 0 0 0999 V2000\n -2.6155 -1.5737 0.2628 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.0303 -0.3361 0.1831 C 0 0 2 0 0 0 0 0 0 0 0 0\n -2.5807 0.7256 1.3272 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.9852 0.8754 1.2260 C ... |
CHEMBL1200585::en2_A1:S;A9:R;A12:R;A13:S;A16:R;A18:R;A21:S | CHEMBL1200585 | 2 | 1 | 2,050 | [
"\n RDKit 3D\n\n 56 59 0 0 0 0 0 0 0 0999 V2000\n 2.0009 -0.5247 1.7979 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.8410 -0.5474 0.3989 C 0 0 2 0 0 0 0 0 0 0 0 0\n 2.4556 -1.5668 -0.3393 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.9670 -1.8158 0.0648 C ... |
CHEMBL1200562::en0_A7:R;A14:R;A15:S;A24:R;A26:R;A27:R;A30:S | CHEMBL1200562 | 0 | 1 | 2,051 | [
"\n RDKit 3D\n\n 70 73 0 0 0 0 0 0 0 0999 V2000\n 6.2434 3.5820 -1.1309 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.9300 1.9763 -0.6063 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.4733 1.9381 -0.8461 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.1299 0.5422 -0.2955 C ... |
CHEMBL1195136::en0_A23:S;A26:S | CHEMBL1195136 | 0 | 2 | 2,052 | [
"\n RDKit 3D\n\n 67 70 0 0 0 0 0 0 0 0999 V2000\n -6.6091 -2.6700 -0.3756 C 0 0 0 0 0 0 0 0 0 0 0 0\n -6.2404 -1.3949 0.0342 C 0 0 0 0 0 0 0 0 0 0 0 0\n -6.6472 -0.8700 1.4647 C 0 0 0 0 0 0 0 0 0 0 0 0\n -6.9161 -0.3347 -0.9600 C ... |
CHEMBL1200545::en2_A7:S;A12:S;A15:R;A16:S;A18:S;A26:S;A28:S;A30:R;A33:S | CHEMBL1200545 | 2 | 1 | 2,054 | [
"\n RDKit 3D\n\n 67 70 0 0 0 0 0 0 0 0999 V2000\n -4.1800 3.2179 3.1341 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.4623 1.9922 2.2083 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.5228 1.7562 2.0103 O 0 0 0 0 0 0 0 0 0 0 0 0\n -3.2622 1.8247 1.4756 O ... |
CHEMBL1200585::en1_A1:R;A9:S;A12:R;A13:S;A16:R;A18:R;A21:S | CHEMBL1200585 | 1 | 1 | 2,055 | [
"\n RDKit 3D\n\n 56 59 0 0 0 0 0 0 0 0999 V2000\n 1.9990 1.7485 1.3256 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.7532 0.2572 0.6698 C 0 0 1 0 0 0 0 0 0 0 0 0\n 2.7357 0.3626 -0.5376 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.2476 0.4482 -0.0836 C ... |
CHEMBL1200592::en4_A10:R;A13:R;A14:R;A23:R;A25:R;A28:S | CHEMBL1200592 | 4 | 2 | 2,056 | [
"\n RDKit 3D\n\n 68 71 0 0 0 0 0 0 0 0999 V2000\n 7.5602 -0.3932 0.3776 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.4306 -1.2976 -0.1152 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.8443 -1.8418 -1.3880 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.9325 -2.0777 0.9077 C ... |
CHEMBL1200623::en4_A2:S;A6:R;A7:S;A15:R;A16:R;A19:S | CHEMBL1200623 | 4 | 1 | 2,058 | [
"\n RDKit 3D\n\n 53 56 0 0 0 0 0 0 0 0999 V2000\n 4.4762 -0.7347 1.5478 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.1414 -1.0757 1.1148 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.0447 -0.4774 -0.3817 C 0 0 2 0 0 0 0 0 0 0 0 0\n 4.0902 -1.3228 -1.0255 O ... |
CHEMBL1200623::en1_A2:R;A6:R;A7:R;A15:R;A16:R;A19:S | CHEMBL1200623 | 1 | 1 | 2,059 | [
"\n RDKit 3D\n\n 53 56 0 0 0 0 0 0 0 0999 V2000\n 4.8980 1.4183 -0.5736 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.9067 0.1794 -0.7612 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.7975 0.3945 0.2692 C 0 0 1 0 0 0 0 0 0 0 0 0\n 3.4103 0.0677 1.5488 O ... |
CHEMBL1200592::en3_A10:S;A13:S;A14:S;A23:R;A25:R;A28:S | CHEMBL1200592 | 3 | 3 | 2,060 | [
"\n RDKit 3D\n\n 68 71 0 0 0 0 0 0 0 0999 V2000\n 6.5324 1.0429 0.1937 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.1621 -0.6017 0.1270 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.1044 -1.3340 0.9000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.2545 -0.8021 -1.3682 C ... |
CHEMBL1200585::en4_A1:S;A9:S;A12:S;A13:S;A16:R;A18:R;A21:S | CHEMBL1200585 | 4 | 1 | 2,063 | [
"\n RDKit 3D\n\n 56 59 0 0 0 0 0 0 0 0999 V2000\n -1.4740 0.4494 1.4305 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.8340 -0.0965 0.1145 C 0 0 2 0 0 0 0 0 0 0 0 0\n -2.8839 1.1287 -0.2902 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.0714 0.9476 0.5146 C ... |
CHEMBL1200592::en2_A10:R;A13:S;A14:S;A23:R;A25:R;A28:S | CHEMBL1200592 | 2 | 3 | 2,064 | [
"\n RDKit 3D\n\n 68 71 0 0 0 0 0 0 0 0999 V2000\n -4.8054 2.7521 0.6570 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.7154 1.6135 0.0697 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.8671 2.2354 -1.3979 C 0 0 0 0 0 0 0 0 0 0 0 0\n -6.9423 1.8162 0.7956 C ... |
CHEMBL1200592::en0_A10:R;A13:R;A14:S;A23:R;A25:R;A28:S | CHEMBL1200592 | 0 | 2 | 2,067 | [
"\n RDKit 3D\n\n 68 71 0 0 0 0 0 0 0 0999 V2000\n 7.3166 -0.6796 -0.6031 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.5284 -0.5277 0.7087 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.3659 0.4657 1.7413 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.0599 -1.6231 1.3209 C ... |
CHEMBL1200617::en0_A4:R;A6:R;A9:R;A10:S;A19:R;A21:R;A22:R;A25:S | CHEMBL1200617 | 0 | 1 | 2,069 | [
"\n RDKit 3D\n\n 61 64 0 0 0 0 0 0 0 0999 V2000\n -5.5851 0.7931 -1.5240 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.8991 0.1560 -0.0867 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.5226 -0.2917 -0.2717 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.2247 -1.0026 -1.2497 O ... |
CHEMBL1200617::en2_A4:R;A6:S;A9:R;A10:S;A19:R;A21:R;A22:R;A25:S | CHEMBL1200617 | 2 | 1 | 2,070 | [
"\n RDKit 3D\n\n 61 64 0 0 0 0 0 0 0 0999 V2000\n 5.1782 -0.2368 -1.9114 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.4806 0.2561 -0.6983 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.4397 -0.4402 -0.1340 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.4709 -1.6353 -0.4715 O ... |
CHEMBL1200660::en0_A1:R;A4:S;A5:R;A8:S | CHEMBL1200660 | 0 | 1 | 2,071 | [
"\n RDKit 3D\n\n 20 21 0 0 0 0 0 0 0 0999 V2000\n 2.1102 -0.3580 1.1147 O 0 0 0 0 0 0 0 0 0 0 0 0\n 1.7125 -0.3466 -0.0805 C 0 0 2 0 0 0 0 0 0 0 0 0\n 1.4829 1.3959 -0.2986 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.1569 1.6143 -0.2792 O ... |
CHEMBL1200600::en4_A3:S;A7:R;A8:R;A10:S;A18:S;A20:S;A22:R;A25:S | CHEMBL1200600 | 4 | 1 | 2,072 | [
"\n RDKit 3D\n\n 56 59 0 0 0 0 0 0 0 0999 V2000\n 4.0304 0.0254 2.5029 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.8486 0.3356 1.9736 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.9054 0.8468 2.6195 O 0 0 0 0 0 0 0 0 0 0 0 0\n 2.9749 0.6521 0.4397 C ... |
CHEMBL1200660::en4_A1:R;A4:S;A5:S;A8:S | CHEMBL1200660 | 4 | 1 | 2,073 | [
"\n RDKit 3D\n\n 20 21 0 0 0 0 0 0 0 0999 V2000\n -3.0274 -0.4149 0.4190 O 0 0 0 0 0 0 0 0 0 0 0 0\n -1.6513 -0.0534 0.5411 C 0 0 2 0 0 0 0 0 0 0 0 0\n -1.4483 1.0503 -0.7179 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.5308 0.3133 -1.6261 O ... |
CHEMBL1200623::en0_A2:S;A6:R;A7:R;A15:R;A16:R;A19:S | CHEMBL1200623 | 0 | 1 | 2,074 | [
"\n RDKit 3D\n\n 53 56 0 0 0 0 0 0 0 0999 V2000\n 4.6560 1.0342 0.8340 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.6747 1.3459 -0.0235 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.7678 0.4733 -0.5867 C 0 0 2 0 0 0 0 0 0 0 0 0\n 3.6429 -0.5428 -1.2532 O ... |
CHEMBL1200660::en1_A1:S;A4:S;A5:R;A8:S | CHEMBL1200660 | 1 | 1 | 2,075 | [
"\n RDKit 3D\n\n 20 21 0 0 0 0 0 0 0 0999 V2000\n 2.1849 -0.3787 -1.5519 O 0 0 0 0 0 0 0 0 0 0 0 0\n 1.6001 -0.4954 -0.2241 C 0 0 1 0 0 0 0 0 0 0 0 0\n 1.6911 1.1627 0.3991 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.4455 1.5432 0.7177 O ... |
CHEMBL1200600::en2_A3:S;A7:S;A8:S;A10:S;A18:S;A20:S;A22:R;A25:S | CHEMBL1200600 | 2 | 1 | 2,076 | [
"\n RDKit 3D\n\n 56 59 0 0 0 0 0 0 0 0999 V2000\n -4.9011 -0.4450 -2.1600 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.4482 -0.3994 -1.4944 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.4285 -0.1650 -2.1954 O 0 0 0 0 0 0 0 0 0 0 0 0\n -3.2990 0.0412 0.0051 C ... |
CHEMBL1200624::en0_A2:R;A9:R;A10:R;A15:R;A22:R;A23:R;A26:S | CHEMBL1200624 | 0 | 1 | 2,077 | [
"\n RDKit 3D\n\n 60 63 0 0 0 0 0 0 0 0999 V2000\n -3.4412 -2.7517 0.2439 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.4916 -1.7800 0.1299 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.7224 -0.1528 -0.1243 C 0 0 2 0 0 0 0 0 0 0 0 0\n -4.6720 0.2591 0.7700 O ... |
CHEMBL1200624::en1_A2:S;A9:R;A10:R;A15:R;A22:R;A23:R;A26:S | CHEMBL1200624 | 1 | 1 | 2,078 | [
"\n RDKit 3D\n\n 60 63 0 0 0 0 0 0 0 0999 V2000\n -5.4797 1.9549 -0.9244 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.5466 0.9672 -0.5165 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.5327 0.1716 -0.1684 C 0 0 1 0 0 0 0 0 0 0 0 0\n -4.1148 -0.9941 0.4274 O ... |
CHEMBL1200617::en4_A4:R;A6:R;A9:S;A10:S;A19:R;A21:R;A22:R;A25:S | CHEMBL1200617 | 4 | 1 | 2,079 | [
"\n RDKit 3D\n\n 61 64 0 0 0 0 0 0 0 0999 V2000\n 4.5348 -2.8087 -0.5109 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.5786 -1.4886 -0.2439 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.2849 -0.7170 -0.7636 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.9928 -1.0465 -1.8786 O ... |
CHEMBL1200545::en3_A7:R;A12:S;A15:R;A16:S;A18:S;A26:S;A28:S;A30:R;A33:S | CHEMBL1200545 | 3 | 1 | 2,080 | [
"\n RDKit 3D\n\n 67 70 0 0 0 0 0 0 0 0999 V2000\n 4.7132 1.9997 1.4870 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.8440 0.3248 1.3201 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.6907 -0.0154 0.6326 O 0 0 0 0 0 0 0 0 0 0 0 0\n 3.9660 -0.1301 1.9530 O ... |
CHEMBL1200624::en2_A2:R;A9:S;A10:R;A15:R;A22:R;A23:R;A26:S | CHEMBL1200624 | 2 | 1 | 2,081 | [
"\n RDKit 3D\n\n 60 63 0 0 0 0 0 0 0 0999 V2000\n -3.1649 0.4775 -2.8103 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.3398 0.2528 -1.5385 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.6665 0.3942 -0.1346 C 0 0 2 0 0 0 0 0 0 0 0 0\n -4.8377 -0.3330 -0.0016 O ... |
CHEMBL1200624::en3_A2:S;A9:S;A10:R;A15:R;A22:R;A23:R;A26:S | CHEMBL1200624 | 3 | 1 | 2,082 | [
"\n RDKit 3D\n\n 60 63 0 0 0 0 0 0 0 0999 V2000\n -5.8572 -1.0536 -0.9213 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.8490 -0.8348 -0.1757 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.6931 -0.0686 0.5489 C 0 0 1 0 0 0 0 0 0 0 0 0\n -3.3594 1.2498 0.0967 O ... |
CHEMBL1200660::en3_A1:S;A4:R;A5:R;A8:S | CHEMBL1200660 | 3 | 1 | 2,083 | [
"\n RDKit 3D\n\n 20 21 0 0 0 0 0 0 0 0999 V2000\n 2.2737 -1.3181 -0.9981 O 0 0 0 0 0 0 0 0 0 0 0 0\n 1.6401 -0.8913 0.1297 C 0 0 1 0 0 0 0 0 0 0 0 0\n 1.7105 0.8541 0.0155 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.7779 1.1254 -0.9266 O ... |
CHEMBL1200660::en2_A1:R;A4:R;A5:R;A8:S | CHEMBL1200660 | 2 | 1 | 2,084 | [
"\n RDKit 3D\n\n 20 21 0 0 0 0 0 0 0 0999 V2000\n -2.6283 1.1455 0.7015 O 0 0 0 0 0 0 0 0 0 0 0 0\n -1.9287 0.1078 -0.1160 C 0 0 2 0 0 0 0 0 0 0 0 0\n -1.5856 -1.0825 0.4266 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.4442 -1.6084 -0.3766 O ... |
CHEMBL1200600::en1_A3:R;A7:R;A8:S;A10:S;A18:S;A20:S;A22:R;A25:S | CHEMBL1200600 | 1 | 1 | 2,085 | [
"\n RDKit 3D\n\n 56 59 0 0 0 0 0 0 0 0999 V2000\n 4.7776 -1.3369 0.8966 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.4288 -0.3481 0.1741 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.1367 0.2999 -0.7281 O 0 0 0 0 0 0 0 0 0 0 0 0\n 3.2050 0.4755 0.5451 C ... |
CHEMBL1200623::en3_A2:R;A6:S;A7:R;A15:R;A16:R;A19:S | CHEMBL1200623 | 3 | 1 | 2,086 | [
"\n RDKit 3D\n\n 53 56 0 0 0 0 0 0 0 0999 V2000\n 5.0280 -0.5548 0.8471 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.9367 0.0132 1.5462 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.8291 0.6761 0.5854 C 0 0 1 0 0 0 0 0 0 0 0 0\n 2.3911 1.8734 1.0759 O ... |
CHEMBL1200600::en3_A3:R;A7:S;A8:S;A10:S;A18:S;A20:S;A22:R;A25:S | CHEMBL1200600 | 3 | 1 | 2,087 | [
"\n RDKit 3D\n\n 56 59 0 0 0 0 0 0 0 0999 V2000\n 5.2040 0.5815 0.7391 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.2439 1.0132 -0.0255 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.3508 2.3903 -0.3738 O 0 0 0 0 0 0 0 0 0 0 0 0\n 3.1896 0.3717 -0.5763 C ... |
CHEMBL1200623::en2_A2:S;A6:S;A7:R;A15:R;A16:R;A19:S | CHEMBL1200623 | 2 | 1 | 2,088 | [
"\n RDKit 3D\n\n 53 56 0 0 0 0 0 0 0 0999 V2000\n -4.6970 1.6898 -1.4785 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.2855 0.7394 -1.2742 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.2397 -0.1147 -0.1680 C 0 0 2 0 0 0 0 0 0 0 0 0\n -4.2305 -1.0113 -0.5104 O ... |
CHEMBL1200617::en3_A4:S;A6:S;A9:R;A10:S;A19:R;A21:R;A22:R;A25:S | CHEMBL1200617 | 3 | 1 | 2,089 | [
"\n RDKit 3D\n\n 61 64 0 0 0 0 0 0 0 0999 V2000\n -5.7094 -0.8194 -0.6523 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.5824 -0.6831 0.5142 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.1477 -0.6131 -0.0098 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.8683 -1.0868 -1.1229 O ... |
CHEMBL1200617::en1_A4:S;A6:R;A9:R;A10:S;A19:R;A21:R;A22:R;A25:S | CHEMBL1200617 | 1 | 1 | 2,090 | [
"\n RDKit 3D\n\n 61 64 0 0 0 0 0 0 0 0999 V2000\n 4.8279 -1.9753 1.4637 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.0293 -0.9577 1.3209 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.5540 -0.6947 -0.1211 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.1707 -1.3723 -0.9989 O ... |
CHEMBL1200661::en0_A11:R;A12:S;A25:R;A28:S | CHEMBL1200661 | 0 | 4 | 2,091 | [
"\n RDKit 3D\n\n 74 74 0 0 0 0 0 0 0 0999 V2000\n 8.9450 0.0796 -1.0013 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.6562 -0.7067 0.3637 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.0186 -1.7634 0.8783 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.7459 -1.5999 1.5632 C ... |
CHEMBL1200624::en4_A2:R;A9:R;A10:S;A15:R;A22:R;A23:R;A26:S | CHEMBL1200624 | 4 | 1 | 2,095 | [
"\n RDKit 3D\n\n 60 63 0 0 0 0 0 0 0 0999 V2000\n -5.2879 0.3901 -2.8012 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.4397 0.3468 -1.7858 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.5234 0.6998 -0.6507 C 0 0 2 0 0 0 0 0 0 0 0 0\n -4.1954 0.5041 0.5707 O ... |
CHEMBL1163::en1_A5:S;A9:S;A17:R;A37:R | CHEMBL1163 | 1 | 16 | 2,096 | [
"\n RDKit 3D\n\n103105 0 0 0 0 0 0 0 0999 V2000\n 4.5220 -0.3880 -4.3660 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.8921 0.1697 -3.0914 O 0 0 0 0 0 0 0 0 0 0 0 0\n 4.4165 -0.0814 -1.9417 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.7732 -1.0855 -1.8419 O ... |
CHEMBL1200661::en4_A11:R;A12:S;A25:S;A28:S | CHEMBL1200661 | 4 | 6 | 2,112 | [
"\n RDKit 3D\n\n 74 74 0 0 0 0 0 0 0 0999 V2000\n 8.8246 2.9724 0.8888 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.7994 2.4095 1.9686 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.6736 1.8762 1.3129 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.1122 0.4042 0.9110 C ... |
CHEMBL1200661::en1_A11:S;A12:S;A25:R;A28:S | CHEMBL1200661 | 1 | 11 | 2,118 | [
"\n RDKit 3D\n\n 74 74 0 0 0 0 0 0 0 0999 V2000\n -9.7526 -0.0338 2.3687 C 0 0 0 0 0 0 0 0 0 0 0 0\n -9.6752 -1.2733 1.3600 C 0 0 0 0 0 0 0 0 0 0 0 0\n -8.3491 -1.1016 0.5527 C 0 0 0 0 0 0 0 0 0 0 0 0\n -7.0860 -1.7156 1.3256 C ... |
CHEMBL1200661::en3_A11:S;A12:R;A25:R;A28:S | CHEMBL1200661 | 3 | 9 | 2,129 | [
"\n RDKit 3D\n\n 74 74 0 0 0 0 0 0 0 0999 V2000\n -7.9896 3.0147 -3.4125 C 0 0 0 0 0 0 0 0 0 0 0 0\n -6.5510 2.4055 -2.7378 C 0 0 0 0 0 0 0 0 0 0 0 0\n -6.5868 1.2701 -2.0429 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.1714 0.8681 -1.3870 C ... |
CHEMBL1200661::en2_A11:R;A12:R;A25:R;A28:S | CHEMBL1200661 | 2 | 10 | 2,138 | [
"\n RDKit 3D\n\n 74 74 0 0 0 0 0 0 0 0999 V2000\n -9.4108 -1.8701 -0.6565 C 0 0 0 0 0 0 0 0 0 0 0 0\n -9.1892 -2.2434 0.9558 C 0 0 0 0 0 0 0 0 0 0 0 0\n -9.0880 -0.6992 1.7042 C 0 0 0 0 0 0 0 0 0 0 0 0\n -7.8783 0.1962 1.2480 C ... |
CHEMBL1200622::en2_A1:R;A4:R;A10:S;A13:R;A19:S;A22:R;A28:R | CHEMBL1200622 | 2 | 1 | 2,148 | [
"\n RDKit 3D\n\n 74 76 0 0 0 0 0 0 0 0999 V2000\n 2.6500 3.2260 -1.4494 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.7611 2.0359 -0.1816 C 0 0 2 0 0 0 0 0 0 0 0 0\n 3.6644 1.0823 -0.5513 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.7469 0.5981 0.1894 C ... |
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