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RDKit 3D 6 5 0 0 0 0 0 0 0 0999 V2000 1.0487 -0.8134 0.4501 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3768 -0.2382 -0.0463 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2378 1.1901 -0.5782 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5574 1.7786 -1.0639 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6202 1.2135 -1.0247 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4797 3.0432 -1.5703 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 1 0 4 5 2 0 4 3 1 0 6 4 1 0 M END
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RDKit 3D 10 9 0 0 0 0 0 0 0 0999 V2000 1.1019 -0.1360 0.1322 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6049 -0.1513 -0.1568 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2361 -1.5296 0.1472 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7115 -1.5348 -0.1457 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5976 -1.5144 0.6888 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9621 -1.5417 -1.4891 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4704 -1.1292 -2.1059 P 0 0 0 0 0 0 0 0 0 0 0 0 6.6174 0.3215 -2.2714 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4844 -1.9475 -1.1730 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4932 -1.9667 -3.4686 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 2 3 1 0 4 3 1 0 4 5 2 0 6 4 1 0 7 6 1 0 7 9 1 0 8 7 2 0 10 7 1 0 M END
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RDKit 3D 4 3 0 0 0 0 0 0 0 0999 V2000 0.9673 -0.0774 0.0348 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2419 -0.4140 1.0058 O 0 0 0 0 0 1 0 0 0 0 0 0 0.2378 0.3309 -1.1430 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2185 -0.0352 -0.0871 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 3 1 1 0 4 1 2 0 M RAD 1 2 2 M END
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RDKit 3D 12 11 0 0 1 0 0 0 0 0999 V2000 1.4817 0.1393 -0.4699 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5989 0.6596 0.6759 C 0 0 1 0 0 0 0 0 0 0 0 0 1.1770 1.9627 1.2862 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1922 2.4901 0.8574 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5273 2.4451 2.3300 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7740 0.8345 0.1950 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.8290 0.8384 1.0626 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6645 0.9605 2.2897 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0718 0.6770 0.5187 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3066 0.9796 -1.7388 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4964 0.6684 -2.5905 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0446 2.0886 -1.8352 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 6 2 3 1 0 3 5 1 0 4 3 2 0 6 2 1 0 6 7 1 0 7 8 2 0 9 7 1 0 10 1 1 0 11 10 2 0 12 10 1 0 M END
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RDKit 3D 3 2 0 0 0 0 0 0 0 0999 V2000 1.0228 0.0667 0.0710 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1578 0.0667 0.0710 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2034 0.0667 0.0710 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 1 3 2 0 M END
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Nc1ccn([C@@H]2O[C@@H](CO[P@@](=O)(O)OP(=O)(O)O)[C@@H](O)[C@@H]2O)c(=O)n1
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NCCCN
RDKit 3D 5 4 0 0 0 0 0 0 0 0999 V2000 0.9887 0.0190 -0.1386 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4293 0.1260 -1.5580 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0379 0.1638 -1.5273 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5158 0.0666 -0.0785 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9787 -0.1396 1.2998 N 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 2 3 1 0 2 1 1 0 4 5 1 0 M END
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CN1C=CCC([C@H]2CCCN2C)=C1
RDKit 3D 13 14 0 0 1 0 0 0 0 0999 V2000 0.9920 -0.0709 0.0332 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4366 -0.0472 0.2299 N 0 0 0 0 0 0 0 0 0 0 0 0 2.9233 1.0452 1.0840 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3780 0.6562 1.3374 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2947 -0.8733 1.5239 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0058 -1.2963 0.7345 C 0 0 2 0 0 0 0 0 0 0 0 0 3.3077 -2.2565 -0.4078 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2797 -3.6312 -0.2069 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5848 -4.5035 -1.1986 N 0 0 0 0 0 0 0 0 0 0 0 0 3.9270 -4.0619 -2.4323 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9637 -2.7042 -2.6991 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6488 -1.7972 -1.6878 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5766 -5.9621 -0.9280 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 6 1 0 2 3 1 0 3 4 1 0 4 5 1 0 6 5 1 0 7 8 2 0 6 7 1 6 9 13 1 0 9 8 1 0 10 9 1 0 11 10 2 0 11 12 1 0 12 7 1 0 M END
430
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CN1CCC[C@@]1(O)c1cccnc1
RDKit 3D 13 14 0 0 1 0 0 0 0 0999 V2000 1.0714 0.0304 -0.2899 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4501 -0.0587 0.1525 N 0 0 0 0 0 0 0 0 0 0 0 0 3.1154 1.1795 0.5440 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4724 0.6842 1.0497 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0743 -0.5952 1.8015 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8845 -1.1881 0.9855 C 0 0 1 0 0 0 0 0 0 0 0 0 1.8030 -1.7833 1.8871 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1634 -0.9957 2.8564 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2026 -1.4302 3.6773 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1649 -2.7135 3.5624 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3984 -3.5896 2.6366 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3944 -3.1155 1.7828 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3243 -2.2437 0.1214 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 2 6 1 0 3 4 1 0 4 5 1 0 6 13 1 6 6 5 1 0 6 7 1 0 7 8 2 0 8 9 1 0 10 9 2 0 11 10 1 0 12 7 1 0 12 11 2 0 M END
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O=C1CC[C@@H](c2cccnc2)N1CO
RDKit 3D 14 15 0 0 1 0 0 0 0 0999 V2000 -0.8288 -0.8374 -0.4310 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0609 0.1170 0.7484 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2446 0.8981 0.8545 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4885 1.8495 1.5862 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1686 0.3099 0.0225 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7173 -0.9860 -0.5062 C 0 0 2 0 0 0 0 0 0 0 0 0 1.2379 -1.2846 -1.8953 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7703 -2.5424 -2.1989 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2129 -2.9064 -3.4082 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1465 -1.9933 -4.3828 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6463 -0.7021 -4.1950 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1843 -0.3449 -2.9320 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5706 0.6766 0.1994 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0585 0.3716 1.4835 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 2 0 5 13 1 0 5 3 1 0 6 1 1 0 6 5 1 0 6 7 1 6 8 7 2 0 9 8 1 0 10 11 1 0 10 9 2 0 11 12 2 0 12 7 1 0 13 14 1 0 M END
433
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CNCCCC(=O)c1cccnc1
RDKit 3D 13 13 0 0 0 0 0 0 0 0999 V2000 4.5510 -3.4642 1.1737 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2492 -2.6954 -0.0294 N 0 0 0 0 0 0 0 0 0 0 0 0 4.6568 -1.2932 0.0680 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4199 -0.5480 -1.2508 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2061 -1.1354 -2.4271 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6930 -0.7993 -2.3992 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1625 -0.0454 -1.5591 O 0 0 0 0 0 0 0 0 0 0 0 0 7.5819 -1.4042 -3.4476 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9438 -1.0577 -3.4598 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8311 -1.5301 -4.3388 N 0 0 0 0 0 0 0 0 0 0 0 0 9.3777 -2.3901 -5.2624 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0483 -2.8053 -5.3481 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1353 -2.3029 -4.4241 C 0 0 0 0 0 0 0 0 0 0 0 0 2 3 1 0 2 1 1 0 4 3 1 0 5 6 1 0 5 4 1 0 6 7 2 0 8 6 1 0 9 8 2 0 10 9 1 0 11 10 2 0 12 11 1 0 12 13 2 0 13 8 1 0 M END
434
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NC(=O)CCC(=O)c1cccnc1
RDKit 3D 13 13 0 0 0 0 0 0 0 0999 V2000 -1.5042 -0.0184 -0.4452 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1553 0.3091 -0.4140 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7459 -0.5741 0.1990 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2254 -1.7530 0.7540 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0704 -2.0819 0.7307 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.9092 -1.2222 0.1396 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1994 -0.2192 0.2311 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5825 0.8283 -0.2767 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1803 -1.1895 0.8797 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6332 -0.6943 0.8604 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8780 0.3849 1.9190 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0338 0.0987 3.0981 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9269 1.6683 1.4433 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 1 6 1 0 2 3 1 0 3 7 1 0 3 4 2 0 5 4 1 0 6 5 2 0 7 9 1 0 8 7 2 0 10 9 1 0 10 11 1 0 11 12 2 0 13 11 1 0 M END
435
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O=C(O)CCC(=O)c1cccnc1
RDKit 3D 13 13 0 0 0 0 0 0 0 0999 V2000 -1.2606 0.3211 0.3306 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0199 0.5088 -0.1710 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0673 -0.2846 0.3237 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7575 -1.2269 1.3171 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4692 -1.4132 1.8127 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4519 -0.6500 1.3186 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4441 -0.0773 -0.2083 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6463 0.8140 -1.0318 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5707 -0.9850 0.2652 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8962 -0.8218 -0.5033 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7174 0.4076 -0.0992 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7491 0.3255 0.5243 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2172 1.5998 -0.4767 O 0 0 0 0 0 0 0 0 0 0 0 0 1 6 2 0 2 3 2 0 2 1 1 0 3 4 1 0 4 5 2 0 6 5 1 0 7 9 1 0 7 3 1 0 8 7 2 0 10 11 1 0 10 9 1 0 11 12 2 0 13 11 1 0 M END
437
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O=C(O)CC[C@@H](O)c1cccnc1
RDKit 3D 13 13 0 0 1 0 0 0 0 0999 V2000 -0.9239 -2.3589 1.1888 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3392 -1.2124 0.6545 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0000 -0.9308 0.9371 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6836 -1.8429 1.7532 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1458 -2.9526 2.2662 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1410 -3.1955 1.9842 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6836 0.3015 0.3777 C 0 0 1 0 0 0 0 0 0 0 0 0 2.1666 1.2722 1.4758 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1288 2.3752 0.9805 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5905 3.2011 -0.1886 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1608 4.3233 -0.0705 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6122 2.5853 -1.3943 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7543 -0.0436 -0.5316 O 0 0 0 0 0 0 0 0 0 0 0 0 1 6 2 0 2 3 2 0 2 1 1 0 3 4 1 0 4 5 2 0 6 5 1 0 7 3 1 0 7 8 1 0 9 8 1 0 10 11 2 0 10 9 1 0 12 10 1 0 7 13 1 1 M END
438
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O=C(O)C/C=C/c1cccnc1
RDKit 3D 12 12 0 0 0 0 0 0 0 0999 V2000 0.8978 -3.9893 -0.2590 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8970 -3.0262 -0.3188 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5446 -1.6661 -0.2968 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1716 -1.3733 -0.2102 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8005 -2.2863 -0.1517 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4341 -3.5728 -0.1769 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5058 -0.5587 -0.3607 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8409 -0.6416 -0.5006 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7611 0.5467 -0.5463 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7057 0.6550 0.6638 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8184 1.1108 0.6035 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1855 0.2317 1.8423 O 0 0 0 0 0 0 0 0 0 0 0 0 1 6 2 0 2 3 2 0 2 1 1 0 3 4 1 0 4 5 2 0 6 5 1 0 7 3 1 0 8 7 2 0 9 8 1 0 9 10 1 0 10 12 1 0 11 10 2 0 M END
439
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