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| "O)C\n": 581, |
| "c1cccnc1\n": 582, |
| "[C@@H]2CCC": 583, |
| "[NH2+]C2CC2\n": 584, |
| "c1cc(oc1)": 585, |
| ")C(=O)C": 586, |
| "O3\n": 587, |
| "c2c[nH]nc2\n": 588, |
| "OC(=O)C": 589, |
| "S(=O)(=O)N": 590, |
| "ccccc2": 591, |
| "C1CCC(CC1)": 592, |
| "CC[C@@H](C(=O)N": 593, |
| "1)C(=O)[O-]\n": 594, |
| "CC(=O)NCC": 595, |
| "Cc1cc(nc(n": 596, |
| "c1cc(sc1)": 597, |
| "ccc2": 598, |
| "c1cccc(c1)F\n": 599, |
| "Cc1c(c(on1)C": 600, |
| "Cc1ccccc1C": 601, |
| "[C@@H](CC": 602, |
| "[NH+]1C": 603, |
| "Cc1ccc(o1)": 604, |
| "/C=C/C(=O)N": 605, |
| "(C)C)C(=O)[O-]\n": 606, |
| "c1nc(no1)C": 607, |
| ")NC": 608, |
| "Cc1cccc(c1)C": 609, |
| "2CCC(CC": 610, |
| "c1cc(cnc1)": 611, |
| "O1)C(=O)": 612, |
| "[C@H](CC": 613, |
| "cn1)C(=O)N": 614, |
| "(=O)N": 615, |
| "CC[C@H](C(=O)N": 616, |
| "c1C(=O)N": 617, |
| "C[C@@H](C(=O)[O-])": 618, |
| "C[C@H](C(=O)[O-])": 619, |
| "Sc1nn": 620, |
| "COc1ccc(cc1)": 621, |
| "c2nc(n": 622, |
| "CCc1ccc(cc1)": 623, |
| "(=O)[O-]\n": 624, |
| "[nH]c2": 625, |
| "[C@@H]2CCCC": 626, |
| "[C@@H](c1ccccc1)": 627, |
| "Cc1ccc(cc1C": 628, |
| "C[NH+](C": 629, |
| "CC[C@@H](C(=O)[O-])": 630, |
| "[NH2+]CC(=O)NC": 631, |
| "Cc1cc(no1)": 632, |
| "OCCC": 633, |
| "1CC[NH+](CC1)C": 634, |
| "[NH+](C)C)": 635, |
| "c2cnn(c2)C\n": 636, |
| "[NH+]2CCCC": 637, |
| "[C@H](c1ccccc1)": 638, |
| "Cc1cccc(c1": 639, |
| "NC(=O)[C@H]2": 640, |
| "c2[nH]n": 641, |
| "s1)": 642, |
| "1CC[NH2+]CC": 643, |
| "cs2\n": 644, |
| "2(CCCC": 645, |
| "OCCO\n": 646, |
| "NC(=O)N\n": 647, |
| "c1cccnc1": 648, |
| "n2cncn2\n": 649, |
| "(=O)[O-])C(=O)": 650, |
| "C[C@@H](C)": 651, |
| "CC[C@@H]1C": 652, |
| "(C)C)C": 653, |
| "c3cc": 654, |
| "c3cccc": 655, |
| "s2\n": 656, |
| "c2cs": 657, |
| "CC[C@H](C(=O)[O-])": 658, |
| "1CCC(CC1)C": 659, |
| "[C@@H](C2)": 660, |
| "OC)C(=O)": 661, |
| "C[NH+](C)": 662, |
| "OC)OC\n": 663, |
| "c2nc(no": 664, |
| "c1ccncc1)": 665, |
| "Cc1nc(cs1)C": 666, |
| "O2)": 667, |
| "NC2=O\n": 668, |
| "C[C@H](C1CC1)": 669, |
| "c1ccncc1\n": 670, |
| "cnc2": 671, |
| "C[C@@H](C1CC1)": 672, |
| "CC(=O)N\n": 673, |
| "CC[NH2+]CC(=O)N": 674, |
| "[C@H]2CCC": 675, |
| "CC[C@H]1C": 676, |
| "c1cc(cc(c1)F)": 677, |
| "c(cc1C": 678, |
| "C[C@H](c1ccccc1)": 679, |
| "CC1": 680, |
| "(F)F\n": 681, |
| "nc(c1)C": 682, |
| "NC(=O)CO": 683, |
| ")C(=O)N\n": 684, |
| "c1ccsc1)": 685, |
| "C[C@@H]2C(=O)[O-]\n": 686, |
| "CCCO\n": 687, |
| "2COCCO2\n": 688, |
| "C[C@@H](c1ccccc1)": 689, |
| "NC(=S)NC": 690, |
| "S(=O)(=O)C": 691, |
| "ccn2\n": 692, |
| "c(o": 693, |
| "NC(=O)/C=C/": 694, |
| "OC)C\n": 695, |
| "CCn1cc(cn1)": 696, |
| "(s1)C": 697, |
| "CCC[C@@](C)": 698, |
| "c1nc(on1)C": 699, |
| "O)[NH2+]C": 700, |
| "[C@@H](C)C(=O)[O-]\n": 701, |
| "[NH+]2CCC(CC": 702, |
| "C[C@H](C)": 703, |
| "CCCNC(=O)N": 704, |
| "OC)[NH3+]\n": 705, |
| "c2c(n": 706, |
| "2CCCOC": 707, |
| "c1cccc(c1)OC\n": 708, |
| "CCC[C@](C)": 709, |
| "[C@H](C)C(=O)[O-]\n": 710, |
| "CC[NH3+]\n": 711, |
| "C(=O)N(C)C": 712, |
| "CCCCN(CC": 713, |
| "c(s1)C": 714, |
| "[O-])C": 715, |
| "C(=O)N2CCC(CC": 716, |
| "n1cccn1)": 717, |
| "c1ccc(cc1)OC\n": 718, |
| "c(nc1)": 719, |
| "C[C@H](COC)": 720, |
| "1CCN(CC1)C(=O)": 721, |
| "CN(C)C(=O)": 722, |
| "O)Cl\n": 723, |
| "3CCCC": 724, |
| "C[C@@H](COC)": 725, |
| "N2": 726, |
| "[NH2+]1\n": 727, |
| "CC(C)C(=O)N": 728, |
| "/C=C\\": 729, |
| "c1ccc2c(c1)C": 730, |
| "[NH3+])C\n": 731, |
| "N(CCO1)C(=O)": 732, |
| "N1C(=O)C": 733, |
| "C)": 734, |
| "C1CCC(C1)": 735, |
| "nc1": 736, |
| "CCC(=O)[O-]\n": 737, |
| "Cc1c(n": 738, |
| "c2cccc(n": 739, |
| "[C@@H]1CCCO1)": 740, |
| "C(=O)[O-])C\n": 741, |
| "(n1)C)C": 742, |
| "CCOC": 743, |
| "c2n": 744, |
| "n(n1)C": 745, |
| "Cc1cccc(n1)": 746, |
| "Cc1c(cn[nH]1)C": 747, |
| "Cn1cc(cn1)C": 748, |
| "Br": 749, |
| "c2cco": 750, |
| "[nH]c1": 751, |
| "[nH]1)": 752, |
| "c1ccccc1F)": 753, |
| "c1ccccc1OC\n": 754, |
| "Cc1cc(cc(c1)": 755, |
| "2CCCCC2\n": 756, |
| "C(=O)N2CCC[C@H](C": 757, |
| "C(=O)N(C)": 758, |
| "[C@@H](C2)C[NH3+]\n": 759, |
| "OC)O\n": 760, |
| "(C)(C)C)": 761, |
| "COc1cccc(c1)": 762, |
| "C[C@@H]1C[C@@H]1": 763, |
| "C[C@@H]1C[C@H]1": 764, |
| "CC(=": 765, |
| "[NH+]1CCCC": 766, |
| "=CC2\n": 767, |
| "O)F\n": 768, |
| "(C)C)C(=O)": 769, |
| "1=O)": 770, |
| "c1ccc(cn1)": 771, |
| "OCO2\n": 772, |
| "CC1(C": 773, |
| "#N\n": 774, |
| "CCN(": 775, |
| "c(c2)": 776, |
| "NC(=O)C2CC2\n": 777, |
| "[NH2+]CC2CC2\n": 778, |
| "Cc1cccc(c1C": 779, |
| "c3ccccc3": 780, |
| "CCC[NH2+]C": 781, |
| "c1cn(": 782, |
| "[C@@H](C2)[NH3+]\n": 783, |
| "l)C": 784, |
| "[C@@H]2CCC[NH2+]C2\n": 785, |
| "2CCCCO2\n": 786, |
| "c1cnn(c1)": 787, |
| "[NH2+]C[C@@H](C": 788, |
| "2CCCC[NH2+]2\n": 789, |
| "[nH]n2\n": 790, |
| "CCc1": 791, |
| "c1ccc(o1)C": 792, |
| "cn1C": 793, |
| "c1cc(c(": 794, |
| "OCCOC\n": 795, |
| "nn1)": 796, |
| "CNC(=O)C": 797, |
| "nc1C": 798, |
| "CCC(CC": 799, |
| "c1cc(ncc": 800, |
| "OCC1\n": 801, |
| "C(=O)NC2CC2\n": 802, |
| "c1cnccc1": 803, |
| "c1ccnc(c1)C": 804, |
| "c1ccc(s1)C": 805, |
| "nn2\n": 806, |
| "N(C1)": 807, |
| "N)C(=O)N": 808, |
| "n3": 809, |
| "2)C(=O)": 810, |
| "CNC(=O)": 811, |
| "c1cc(cc(c1)C": 812, |
| "[NH+]1CCN(CC": 813, |
| "c1ccsc1\n": 814, |
| "Cn1cc(cn1)": 815, |
| "[C@]": 816, |
| "[C@@]": 817, |
| "c2[nH]ncn2\n": 818, |
| "Cc1c(c(n(n1)C)C": 819, |
| "1CC[NH+](CC": 820, |
| "n1cn": 821, |
| "C[C@H]1C[C@@H]1": 822, |
| "[C@H]1CCCO1)": 823, |
| "COc1ccccc1": 824, |
| "c1=O)": 825, |
| "c1nc(cs1)C": 826, |
| "[NH+](CC2)C\n": 827, |
| "Cc1cc(on1)C": 828, |
| "n[nH]1)": 829, |
| "[NH3+])F\n": 830, |
| "c2nncn": 831, |
| "N2CCCC": 832, |
| "O[C@H](C": 833, |
| "cc1C": 834, |
| "2)C(=O)N\n": 835, |
| "NC(=O)CC[NH2+]C": 836, |
| "C[C@H]1C[C@H]1": 837, |
| "C[C@H]2C(=O)[O-]\n": 838, |
| "[NH2+][C@H]": 839, |
| "c1cc(ncn1)": 840, |
| "Cc1ccs": 841, |
| "c2ccs": 842, |
| "CC(=O)[O-]": 843, |
| "(CC(=O)[O-])C": 844, |
| "[C@H]2CO\n": 845, |
| "CC[NH+]1CCC(CC1)": 846, |
| "[C@@H]2CO\n": 847, |
| ")C(=O)[O-]\n": 848, |
| "1)C2CC2\n": 849, |
| "2)C(=O)N": 850, |
| "Cc1c(cnn1C": 851, |
| "O)O\n": 852, |
| "[NH2+][C@@H](C)C": 853, |
| "c1cccc(c1": 854, |
| "c2ccccc2)O\n": 855, |
| "n1ccnc1)": 856, |
| "Cc1cc(on1)": 857, |
| "Cc1cc(c(o1)C": 858, |
| "Nc2cc": 859, |
| "c2c(": 860, |
| "c1c(cccn1)": 861, |
| "1(CCCC": 862, |
| "[C@@H]2CCCO2\n": 863, |
| "[C@H]2CCC[NH2+]C2\n": 864, |
| "CCC1\n": 865, |
| "c1ccc2c(c1)[nH]": 866, |
| "C(=O)N2CCCC": 867, |
| "CCC[C@@H](C(=O)N": 868, |
| "[NH+]2CCCC2\n": 869, |
| "2CCCOC2\n": 870, |
| "ncn": 871, |
| "[NH+](CCC": 872, |
| "c2nccs2\n": 873, |
| "c1cccc(c1)F)": 874, |
| "COC(=O)C": 875, |
| "Cc1c(o": 876, |
| "[NH+](C1)": 877, |
| "c1cc2ccccc2": 878, |
| "c2ccccc2C1\n": 879, |
| "CNC(=O)N": 880, |
| "CC[NH+](C": 881, |
| "N(C)C(=O)N": 882, |
| "c1C)C\n": 883, |
| "C[C@@H](C(=O)NC": 884, |
| "c2cc(ccc2": 885, |
| "CC(=O)[O-])": 886, |
| "c1c(cccc1": 887, |
| "CC(C)C\n": 888, |
| "C[C@@H]1CC": 889, |
| "2CCOC2=O\n": 890, |
| "Cc1csc(n1)": 891, |
| "C(=O)O": 892, |
| "CCC[C@H](C(=O)N": 893, |
| "[NH2+]C1\n": 894, |
| "CC[C@@H](CO)": 895, |
| "=C\n": 896, |
| "[C@@H]3": 897, |
| "CC(C)(C)C": 898, |
| "CC[C@H](CO)": 899, |
| "c3\n": 900, |
| "c1cc([nH]": 901, |
| "CCCCOCC": 902, |
| "CCO1\n": 903, |
| "N(C1)C(=O)C": 904, |
| "=CC1\n": 905, |
| "c2c(cccn": 906, |
| "c2nncn2C\n": 907, |
| "NC(=O)CC[NH3+]\n": 908, |
| "n2cc(": 909, |
| "O1)C)C(=O)": 910, |
| "Cc1cc(nc(n1)C": 911, |
| "CCO\n": 912, |
| "3CCOC": 913, |
| "c1nc2ccccc2": 914, |
| "OCC(=O)NC": 915, |
| "C[C@H](C(=O)NC": 916, |
| "CCNC(=O)[C@H](C)": 917, |
| "s1\n": 918, |
| "c1c(": 919, |
| "c1[nH]": 920, |
| "C(=O)N)": 921, |
| "[NH2+]C[C@H](C": 922, |
| "CCOC\n": 923, |
| "OC(C)C\n": 924, |
| "c1ccccc1)[NH3+]\n": 925, |
| "CN": 926, |
| "[NH2+][C@H](C)C": 927, |
| "NC(=O)C[NH2+]C": 928, |
| "c1nc(no1)": 929, |
| "N(=O)": 930, |
| "c1ccc(cc1)OC)": 931, |
| "c1nncn1C": 932, |
| "(C)(C)C": 933, |
| "c1ccoc1": 934, |
| ")[C@H](C)": 935, |
| "C[C@@H]2CCCO2\n": 936, |
| "NC(=O)NCCC": 937, |
| "NC(=O)CCC[NH3+]\n": 938, |
| ")[C@@H](C)": 939, |
| "2CCC=CC2\n": 940, |
| "1=O\n": 941, |
| "[NH2+]C1)": 942, |
| "c1ccc(cc1)OCC": 943, |
| "c1ccccc1)C(=O)": 944, |
| "O)C(=O)N": 945, |
| "(C1CC1)": 946, |
| "C(=O)NC2CC": 947, |
| "SCC2\n": 948, |
| "Cc1csc(n1)C": 949, |
| "3)C": 950, |
| "1)O\n": 951, |
| "[NH2+]CCOCCO\n": 952, |
| "Br\n": 953, |
| "c2)N\n": 954, |
| "[C@@H](C2)O\n": 955, |
| "CC2CC2\n": 956, |
| "OCCN1C(=O)": 957, |
| "C[C@@H](CNC(=O)": 958, |
| "C[C@@H](c1ccccn1)": 959, |
| "[NH+](C1)C": 960, |
| "C[C@H](C(=O)N)": 961, |
| "Cc1ncc(s1)C": 962, |
| "c1cc(c(c(c1)": 963, |
| "c2cccs2\n": 964, |
| "C[C@H](CNC(=O)": 965, |
| "c2[nH]": 966, |
| "[NH3+])Cl\n": 967, |
| "[C@H](C2)[NH3+]\n": 968, |
| "[C@H](C2)C[NH3+]\n": 969, |
| "l)C(=O)N": 970, |
| "[NH2+][C@@H]2CC": 971, |
| "CC(C)CC(=O)N": 972, |
| "c2ccccc2n1\n": 973, |
| "COc1ccc(cc1": 974, |
| "C[C@H](c1ccccn1)": 975, |
| "CCS(=O)(=O)": 976, |
| "CCC(C)C)": 977, |
| "C[C@H]1CC": 978, |
| "CC(C)N(CC": 979, |
| "Cc1c(cco1)": 980, |
| "1CC[NH2+]CC1\n": 981, |
| "C[C@@H]2C\n": 982, |
| "N(CCO1)": 983, |
| "C(=O)NC(C)C\n": 984, |
| "Cc1c(c(on1)C)C": 985, |
| "C(=O)OCC\n": 986, |
| "[NH2+]C1)C(=O)": 987, |
| "Cc1ccc(s1)C": 988, |
| "c1cccc2c1": 989, |
| "3)O\n": 990, |
| "O[C@@H](C": 991, |
| "c2ccccc2)[NH3+]\n": 992, |
| "NC(=O)c2cc(": 993, |
| "O)OC\n": 994, |
| "(C2)": 995, |
| "[C@H]2CCCO2\n": 996, |
| "C(=O)N1CCC": 997, |
| "[NH2+]3\n": 998, |
| "CC(C)CC": 999, |
| "CC(C)(C)C\n": 1000, |
| "NC(=O)N2CCC": 1001, |
| "nn1C": 1002, |
| "[NH+](CCO)": 1003, |
| "CCN(CC)C(=O)": 1004, |
| "NC(=O)C[C@H]": 1005, |
| "OCCO": 1006, |
| "c2ccc(cc2)F\n": 1007, |
| "N1CC[NH+](CC1)C": 1008, |
| "C(=O)OC)[NH2+]C": 1009, |
| "Cc1nc(on1)C": 1010, |
| "n(n1)C)": 1011, |
| ")C2CC2\n": 1012, |
| "2)OC\n": 1013, |
| "O)C2CC2\n": 1014, |
| "c1cc(cnc1)C": 1015, |
| "C1C": 1016, |
| "[C@H]3": 1017, |
| "[NH2+]C[C@@H]1CCC": 1018, |
| "c2ccc(o": 1019, |
| "NC(=O)N2CC": 1020, |
| "cs1)": 1021, |
| "nc(n1)": 1022, |
| "CCOC(=O)[C@H](C)": 1023, |
| "c1csc(n1)": 1024, |
| "[NH3+])C(C)C\n": 1025, |
| "2CCC=C": 1026, |
| "[C@@H]2C(=O)[O-]\n": 1027, |
| "=N": 1028, |
| "CCC(C)(C)": 1029, |
| "[NH+]1": 1030, |
| "c3c(c2)": 1031, |
| "c1ccc(cc1F)F\n": 1032, |
| "c1nnc(s1)": 1033, |
| "Cc1c(c(n[nH]1)C": 1034, |
| "(C2CC": 1035, |
| "1CC(=O)": 1036, |
| "c1ccc(cc1)Cl\n": 1037, |
| "c1ccc(c(c1)F)": 1038, |
| "CCNC(=O)[C@@H](C)": 1039, |
| "CCOC(=O)CC": 1040, |
| "c1cc(ncc1": 1041, |
| "3)[NH3+]\n": 1042, |
| "=CO": 1043, |
| "nc1)C": 1044, |
| "c1ccccc1OC)": 1045, |
| "CCCC2\n": 1046, |
| "C[C@@H](C(C)C)": 1047, |
| "C[C@H](CC(=O)[O-])": 1048, |
| "#N)": 1049, |
| "CCCCC(=O)[O-]\n": 1050, |
| "C[C@H](C(C)C)": 1051, |
| "/C=C(": 1052, |
| "N(CCC": 1053, |
| "2=O)": 1054, |
| "C/C=C": 1055, |
| "nc1\n": 1056, |
| "C[C@H](CO)": 1057, |
| "Cn1c(cc": 1058, |
| "CCCCC": 1059, |
| "C[C@H]2C\n": 1060, |
| "CCOc1ccc(cc1)": 1061, |
| "C[C@@H](CO)": 1062, |
| "Cc1ccc(s1)": 1063, |
| "c1cnn(c1)C)": 1064, |
| "2CC2)O\n": 1065, |
| "[NH+]1CCC(CC1)C": 1066, |
| "CCCCCC(=O)N": 1067, |
| "1)C(=O)OC\n": 1068, |
| "c2ncccn2\n": 1069, |
| "Cc1cc(nc(n1)": 1070, |
| "c(o1)": 1071, |
| "NC(=O)[C@H](C": 1072, |
| "[NH2+]CCCC": 1073, |
| "[NH+](": 1074, |
| "NC(=O)c2ccc(cc": 1075, |
| "CC[C@H]1CCC": 1076, |
| "C[C@H](CC(=O)N": 1077, |
| "CC(F)(F)F\n": 1078, |
| "CCC2)": 1079, |
| "(C)O\n": 1080, |
| "c1ccc(cc1)C\n": 1081, |
| "c2)F\n": 1082, |
| "CCOC(=O)[C@@H](C)": 1083, |
| "1CCN(CC1)": 1084, |
| "cc2\n": 1085, |
| "CC(C)NC(=O)N": 1086, |
| "c1c(cc(": 1087, |
| "C[C@@H](CC(=O)[O-])": 1088, |
| "[NH2+]C[C@H]1CCC": 1089, |
| "NC(=O)C[NH3+]\n": 1090, |
| "Cc1ccc(o1)C": 1091, |
| "Cc1ccc(cc1F)": 1092, |
| "(=O)[O-])": 1093, |
| "C(=O)N(CC": 1094, |
| "CCCO": 1095, |
| "CCC1)": 1096, |
| "c(n1C": 1097, |
| "[C@@H](C2)C": 1098, |
| "c1cccc(c1)O)": 1099, |
| "n1cccn1\n": 1100, |
| "n1ccnc1\n": 1101, |
| "c2ccoc2\n": 1102, |
| "no": 1103, |
| "COCC(=O)N": 1104, |
| "2ccccc2": 1105, |
| "l)O\n": 1106, |
| "CCC(=O)NC": 1107, |
| "1)C\n": 1108, |
| "Cc1nc(n": 1109, |
| "N1CCCC": 1110, |
| ")C)": 1111, |
| "c2c3": 1112, |
| "c1cc(c(cc1C": 1113, |
| "CC(C)(C(=O)N": 1114, |
| "C[C@@H](c1cccnc1)": 1115, |
| "NC(=O)C(C)C\n": 1116, |
| "c2ccccc2F\n": 1117, |
| "(C)C)O\n": 1118, |
| "C[C@H](c1cccnc1)": 1119, |
| "c1ccc2c(c1)cc(": 1120, |
| "[C@@H]2O\n": 1121, |
| "(C)(C)[NH3+]\n": 1122, |
| "C[C@@H]1CCCC[C@@H]1": 1123, |
| "C[C@@H]1CCCC[C@H]1": 1124, |
| "C[C@@H](CC(=O)N": 1125, |
| "Cc1ccc(cc1C)": 1126, |
| "3CCCC3\n": 1127, |
| "C)C\n": 1128, |
| "CC[C@@H]1CCC": 1129, |
| "C(=O)OC": 1130, |
| "[NH2+][C@H]2CC": 1131, |
| "OCC(F)(F)F\n": 1132, |
| "CCCCNC(=O)N": 1133, |
| "(C)C)C\n": 1134, |
| "C[C@@H]2CCC[NH2+]2\n": 1135, |
| "CC(=O)OCC\n": 1136, |
| "C[C@@H](C[NH2+]C": 1137, |
| "C[C@H](C[NH2+]C": 1138, |
| "SCCO\n": 1139, |
| "C[NH2+]CC(=O)N": 1140, |
| "C(=O)N[C@@H](C)": 1141, |
| "cn[nH]": 1142, |
| "[NH+]3CCC": 1143, |
| "NC(=O)[C@@H]1CCC": 1144, |
| "c2nc(on2)": 1145, |
| "CCC[C@@](C)(C(=O)N": 1146, |
| "(O1)": 1147, |
| "CCCNC(=O)CC": 1148, |
| "[NH3+])C(=O)": 1149, |
| "N(C1CC1)C(=O)": 1150, |
| "c1nc(on1)": 1151, |
| "C(=O)NCCCC": 1152, |
| "CCOc1ccccc1": 1153, |
| "(F)F)": 1154, |
| "CCC[C@](C)(C(=O)N": 1155, |
| "CN(C)C(=O)C": 1156, |
| "SCC(=O)[O-]\n": 1157, |
| "c1co": 1158, |
| "c1cc(c(nc1)": 1159, |
| "NC(=O)C2": 1160, |
| "CCCC[C@@H](C(=O)N": 1161, |
| "1CCCC1)": 1162, |
| "C[C@@H]1C[C@@H]1C": 1163, |
| "C[C@@H](C(=O)N)": 1164, |
| "[C@H]2C(=O)[O-]\n": 1165, |
| "C[NH+]1CCC(CC1)": 1166, |
| "[NH2+]CCO\n": 1167, |
| "NC(=O)CCC(=O)[O-]\n": 1168, |
| "C[C@@H]1C[C@H]1C": 1169, |
| "c1cccc(c1)Cl\n": 1170, |
| "c2ccc(cc2)O\n": 1171, |
| "c2c1cccc2)[NH3+]\n": 1172, |
| "c1ccccc1Cl\n": 1173, |
| "CCC(CC)C(=O)N": 1174, |
| "c(c1": 1175, |
| "CC(C)NC(=O)C": 1176, |
| "c1cccc(c1)NC(=O)C": 1177, |
| "n1)Cl\n": 1178, |
| "NC(=O)c2ccn[nH]2\n": 1179, |
| "CC[C@H](C)[C@@H](C(=O)N": 1180, |
| "C[C@@H]1CCC[C@@H](C1)": 1181, |
| "c1nccs1\n": 1182, |
| ")CC": 1183, |
| "CC[NH+]1CCC": 1184, |
| "c1cc(on1)C": 1185, |
| "OCC(C)C\n": 1186, |
| "[NH2+]CC3\n": 1187, |
| "NC(=O)[C@H]1CCC": 1188, |
| "c1ccc(c(c1)F)F)": 1189, |
| "C[C@@H]1CCC[C@H](C1)": 1190, |
| "SC2\n": 1191, |
| "CCn1cc(cn1)C": 1192, |
| "CC(C)O": 1193, |
| "c1cccc(c1)OC)": 1194, |
| "C[C@@H](OC": 1195, |
| "c2)OC\n": 1196, |
| "CC(C)C)": 1197, |
| "CC/C=C(": 1198, |
| "[C@@H](CC)": 1199, |
| "c1ccc(nn": 1200, |
| "cn3\n": 1201, |
| "1CCCCCC": 1202, |
| "CCCC[C@H](C(=O)N": 1203, |
| "Cc1ccc(n1C": 1204, |
| "c1ccc(cc1F)F)": 1205, |
| "NC(=O)c2cco": 1206, |
| "c2cnccn2\n": 1207, |
| "c2cccnc2": 1208, |
| "c1c2ccccc2": 1209, |
| ")C)C\n": 1210, |
| "1)c2ccccc2\n": 1211, |
| "cn2)": 1212, |
| "NC(=O)NC\n": 1213, |
| "Cc1ccc(nc1)": 1214, |
| "c1csc2": 1215, |
| "Cc1c(cccc1": 1216, |
| "c(c2": 1217, |
| "CC(=O)N2CCC": 1218, |
| "c1ccc(cc1)NC(=O)C": 1219, |
| "CCCCC(=O)N": 1220, |
| "[NH2+]CCN2CC": 1221, |
| "N(C2)C\n": 1222, |
| "c1ccc2c(c1)OC": 1223, |
| "c1ccc(c(c1)F)F\n": 1224, |
| "N([C@@H](C": 1225, |
| "[C@@H]1C)": 1226, |
| "c1cc(sc1)C": 1227, |
| "N(=O)=O\n": 1228, |
| "O2)C": 1229, |
| "CCN(C)C(=O)C": 1230, |
| "c1cc(=O)": 1231, |
| "[C@H](CC)": 1232, |
| "CCC3\n": 1233, |
| "[NH2+]C[C@@H](": 1234, |
| "c1ccc(cn1)C": 1235, |
| "OC1\n": 1236, |
| "CC(=O)N(C)C\n": 1237, |
| "c1ccccc1C\n": 1238, |
| "[C@H](C2)": 1239, |
| "[C@@H]1C(=O)[O-]\n": 1240, |
| "[C@@H](C(=O)[O-])NC(=O)": 1241, |
| "C[C@H]1CCCC[C@@H]1": 1242, |
| "C[C@H]1CCCC[C@H]1": 1243, |
| "Cc1ccc(c(c1)C)": 1244, |
| "c2csnn2\n": 1245, |
| "2CCC=C2\n": 1246, |
| "c1ccc2c(c1)CCC": 1247, |
| "NC(=O)NC2CC2\n": 1248, |
| "c1c(cccn1)C": 1249, |
| "Cc1cnc(s1)": 1250, |
| "c2ccc(cc2)C(=O)N\n": 1251, |
| "c2cccc(c2)F\n": 1252, |
| "CC(=CC(=O)N": 1253, |
| "C(=O)OCC": 1254, |
| "2CCCO": 1255, |
| "NC(=O)c2cccn": 1256, |
| "CCN(CC(=O)": 1257, |
| "c1cccc(c1)C\n": 1258, |
| "[nH+]1)": 1259, |
| "Cc1nc(on1)": 1260, |
| "(=O)[O-])C(=O)N": 1261, |
| "CCC[C@H](C(=O)[O-])": 1262, |
| "OC(F)F\n": 1263, |
| "CC(C)[C@@H](C(=O)N": 1264, |
| "CC(C)[C@H](C(=O)N": 1265, |
| "Cc1cc(n(n1)C)": 1266, |
| "NC(=O)[C@@H]2C": 1267, |
| "c1cc(oc1)C": 1268, |
| "c1nncn1C)": 1269, |
| "CCCC(=O)[O-]\n": 1270, |
| "NC(=O)c2c[nH]nc2\n": 1271, |
| "2CCOCC2\n": 1272, |
| "CC(C)(C(=O)[O-])": 1273, |
| "2)C)C\n": 1274, |
| "c1cn[nH]c1": 1275, |
| "CC[C@@H](C)[C@@H](C(=O)N": 1276, |
| "[NH2+]CCCO\n": 1277, |
| "2(CC2)C(=O)[O-]\n": 1278, |
| "NC(=O)[C@@H](C)[NH3+]\n": 1279, |
| "c1cnccc1C": 1280, |
| "c3ccn[nH]": 1281, |
| "(c1ccccc1)": 1282, |
| "=O)C": 1283, |
| "Cc1ccnc(c1)": 1284, |
| "n2)C\n": 1285, |
| "CCS": 1286, |
| "CC[C@@H](": 1287, |
| "CCc1cc(ncn1)": 1288, |
| "[NH2+][C@@H]1CC": 1289, |
| "1)Cl\n": 1290, |
| "CCN(CCO)C(=O)": 1291, |
| "N2CC[NH+](CC": 1292, |
| "3CCCO3\n": 1293, |
| "c2nc(on2)C": 1294, |
| "N2C(=O)": 1295, |
| "3CCOC3\n": 1296, |
| ")OC\n": 1297, |
| "CC[C@H](": 1298, |
| "C(=O)N[C@H](C)": 1299, |
| "[NH2+][C@H]1CC": 1300, |
| "OC(C)(C)C\n": 1301, |
| "c2ccnc(": 1302, |
| "NC(=O)[C@H](C)[NH3+]\n": 1303, |
| "c2ccc(cc2)OC\n": 1304, |
| "c1cnn(c1)C\n": 1305, |
| "[NH2+]CCC(=O)[O-]\n": 1306, |
| "(C)C)C(=O)OC\n": 1307, |
| "C(=O)[O-])C(=O)": 1308, |
| "C[C@H]1C[C@@H]1C": 1309, |
| "C[C@H]1C[C@H]1C": 1310, |
| "n[nH]1)C(=O)N": 1311, |
| "Cn1c2c(": 1312, |
| "C[NH2+]CCC": 1313, |
| "CCNC(=O)CC": 1314, |
| "NC(=O)[C@@H](C": 1315, |
| "[nH+]1\n": 1316, |
| "[NH+]2CCOCC2\n": 1317, |
| "CNC(=S)N": 1318, |
| "Cc1cccnc1": 1319, |
| "CC[C@@H]1CCCC": 1320, |
| "Cc1[nH]": 1321, |
| "COc1cccc(c1)C": 1322, |
| "C[C@H](OC": 1323, |
| "CC(C)C[C@@H](C": 1324, |
| "CC[C@H](C)C(=O)N": 1325, |
| "[NH+](C)CC(=O)N": 1326, |
| "C[C@@H]2[NH3+]\n": 1327, |
| "Cc1c(scn1)": 1328, |
| ")F\n": 1329, |
| "CC(C)[NH2+]CC(=O)N": 1330, |
| "[NH2+]CCO2\n": 1331, |
| "[NH+](CCO)C": 1332, |
| "3CC[NH2+]CC3\n": 1333, |
| "NC(=O)[C@@H]2CCC[NH2+]2\n": 1334, |
| "OCC(=O)N\n": 1335, |
| "c1cc(c(cc1F)": 1336, |
| "C[NH+]1CCC": 1337, |
| "CCn1": 1338, |
| "C[C@H]2CCCO2\n": 1339, |
| "c1cccc(n1)": 1340, |
| "C[C@H](Cn1cccn1)": 1341, |
| "3CC3)": 1342, |
| "N([C@H](C": 1343, |
| "CC(C)C[C@H](C": 1344, |
| "CC[C@@H](C)C(=O)N": 1345, |
| "CC[C@H](C)C": 1346, |
| "C1CCO": 1347, |
| "Cc1ccc(c(c1)O)": 1348, |
| "c2ccsc2\n": 1349, |
| "(C1CC1)(C(=O)[O-])": 1350, |
| "CS": 1351, |
| "ncn1\n": 1352, |
| "c1ccc(cc1)C(=O)N": 1353, |
| "c1ccc(cc1)C(=O)N\n": 1354, |
| "n(c1)": 1355, |
| "c1ccc2c(c1)CCC2\n": 1356, |
| "1CC1)C(=O)C": 1357, |
| "(=S)": 1358, |
| "C[C@H]1CCC[C@@H](C1)": 1359, |
| "C[C@H]1CCC[C@H](C1)": 1360, |
| "2(CCCCC": 1361, |
| "NC\n": 1362, |
| "CC(C)NC(=O)": 1363, |
| "C(=O)NC3CC3\n": 1364, |
| "NC(=O)c2ccc(n": 1365, |
| "CC[C@H]1CCCC": 1366, |
| "c2cscn2\n": 1367, |
| "(n1)": 1368, |
| "Sc1ncc": 1369, |
| "n1CC": 1370, |
| "CC1CCC(CC1)": 1371, |
| "CCC[NH+]1CCC(CC1)": 1372, |
| "c2ccccc2O\n": 1373, |
| "[NH+](CCO1)C": 1374, |
| "C[C@@H](Cn1cccn1)": 1375, |
| "=C1\n": 1376, |
| "Cc1ccc(cn1)": 1377, |
| "C(=O)NCCC(=O)[O-]\n": 1378, |
| "[NH+]2CCCCC2\n": 1379, |
| "Cn1c2c(cn1)": 1380, |
| "CS(=O)(=O)": 1381, |
| "N)C": 1382, |
| "o1\n": 1383, |
| "s1)C(=O)N": 1384, |
| "CC[C@@H](C)C": 1385, |
| ")CO\n": 1386, |
| "[C@H]1CCCC": 1387, |
| "c2n1cc": 1388, |
| "c2)N": 1389, |
| "2CC[NH+](C": 1390, |
| "[C@H](C2)O\n": 1391, |
| "c1cccc(c1)C(=O)N\n": 1392, |
| "C(=O)[O-])O\n": 1393, |
| "n2c(n1)": 1394, |
| "n2cccn": 1395, |
| "[NH+](C1)CC": 1396, |
| "c2ccc(nn": 1397, |
| "C[NH2+]CCCC(=O)N": 1398, |
| "c2c(cccn2)O\n": 1399, |
| "CC[NH+]1CC": 1400, |
| "c2ccn[nH]": 1401, |
| "Cc1cc(c(s1)C": 1402, |
| "SC[NH2+]2\n": 1403, |
| "Cc1cccc(c1)OCC": 1404, |
| "l)F\n": 1405, |
| "NCCS(=O)(=O)C\n": 1406, |
| "c2cccc(c2)C(=O)N\n": 1407, |
| "C=": 1408, |
| "N(C)C": 1409, |
| "l)N": 1410, |
| "C[C@@H]2CCOC2\n": 1411, |
| "NC(=O)C[NH2+]C\n": 1412, |
| "CC(C)[NH2+]CC": 1413, |
| "NC(=O)N(C)CC": 1414, |
| "CCONC(=O)": 1415, |
| "C[C@@H](C(=O)OC)": 1416, |
| "CCN(CC)C(=O)C": 1417, |
| "Cc1cc(ncn1)": 1418, |
| "[NH+](C)C)O\n": 1419, |
| "1CC[NH+](CC1)": 1420, |
| "(C2CC2)C3CC3\n": 1421, |
| "NC[C@H]": 1422, |
| "c(n2)": 1423, |
| "[NH+](CCO1)": 1424, |
| "c1ccccc1)O\n": 1425, |
| "c1csc(n1)C": 1426, |
| "c2cccc(c2)N\n": 1427, |
| "Cc1cc(nc(n1)C)N": 1428, |
| "(=C": 1429, |
| "CC(C)CCOCC": 1430, |
| "c1ccc(cc1)[C@H](C": 1431, |
| "CCCCOC(=O)C": 1432, |
| "COc1ccccc1C": 1433, |
| "C[C@@H]1COCC": 1434, |
| "c2cc(ccn": 1435, |
| "c[nH]c2": 1436, |
| "Cc1cnc(": 1437, |
| "(C)(C)C(=O)[O-]\n": 1438, |
| "(C1CC": 1439, |
| "c2)C\n": 1440, |
| "c2ccc(c(": 1441, |
| "CCCCCC[NH3+]\n": 1442, |
| "c2ccccc2OC\n": 1443, |
| "C[C@@H](CN(C1)C(=O)": 1444, |
| "=COCCO2\n": 1445, |
| "n(n1)": 1446, |
| "CC[C@H](C)[C@H](C)": 1447, |
| "1CCCCC1)": 1448, |
| "c2cccc(c2)O\n": 1449, |
| "1CC[NH+](CC1)CC": 1450, |
| "c1cc([nH]c1)": 1451, |
| "C/C=C/C=C/C(=O)N": 1452, |
| ")C(=O)NC": 1453, |
| "Nc1": 1454, |
| "CCc1ccccc1": 1455, |
| "c1ccc(nc1)C": 1456, |
| "F)[NH3+]\n": 1457, |
| "c1ccc(cc1)[C@@H](C": 1458, |
| "3CCOCC": 1459, |
| "CC[C@H](C)[C@@H](C)": 1460, |
| "[C@@H]1CCCO1\n": 1461, |
| "C[C@@H](CC(C)C)": 1462, |
| "c(=O)[nH]c2\n": 1463, |
| "C[C@@]": 1464, |
| "c(=S)": 1465, |
| "ccc1=O)": 1466, |
| "NC(=O)C(C)(C)C\n": 1467, |
| "c1cccn1C": 1468, |
| "CC[C@@H](CO)NC(=O)": 1469, |
| "Cc1ccsc1C": 1470, |
| "Cc1nc(no1)C": 1471, |
| "C[C@]": 1472, |
| "N2CCCC2\n": 1473, |
| "2CC2)C\n": 1474, |
| "2CC2)[NH3+]\n": 1475, |
| "c2ccc(cn": 1476, |
| "2CCC=CO": 1477, |
| "c1ccc(cc1)CC": 1478, |
| "[NH2+]CCC(=O)N\n": 1479, |
| "C[C@@H](c1cccs1)": 1480, |
| "C[C@H](C(=O)OC)": 1481, |
| "n(c(=O)": 1482, |
| "c(=O)[nH]n2\n": 1483, |
| "CC[C@H](CO)NC(=O)": 1484, |
| "c1c(ncs1)C": 1485, |
| "c2cccc(c2)OC\n": 1486, |
| "c1cc2c(cc1C(=O)N": 1487, |
| "C[C@@H](C)[NH3+]\n": 1488, |
| "Cc1c(n(": 1489, |
| "CCNC(=S)N": 1490, |
| "C(=O)N(C)CC": 1491, |
| "[NH2+]C[C@H](": 1492, |
| "CC(=O)NC\n": 1493, |
| "C(=O)[O-])F\n": 1494, |
| "NC(=O)CC[NH2+]C\n": 1495, |
| "Cc1cc(c(": 1496, |
| "c1cc(cc(c1)O)": 1497, |
| "3CCC[NH2+]3\n": 1498, |
| "[NH2+]C[C@@H]2CCCO2\n": 1499, |
| "[C@H]2C[NH3+]\n": 1500, |
| "C1C[C@H](C": 1501, |
| "Cn1cn": 1502, |
| "1CCN(CC1)C(=O)C": 1503, |
| "Cc1c(sc(n1)C": 1504, |
| "CCC[C@@](C)(C(=O)[O-])": 1505, |
| "C[C@@H]1C[C@@H]1C(=O)N": 1506, |
| "C[C@@H]1C[C@H]1C(=O)N": 1507, |
| "NC[C@@H]": 1508, |
| "c1ccn2cc(": 1509, |
| "c2c(s": 1510, |
| "CCCN(CCC": 1511, |
| "[NH2+]C3\n": 1512, |
| "c3nn": 1513, |
| "2CCC=CO2\n": 1514, |
| "CCCOC\n": 1515, |
| "[C@@H](C2)CO\n": 1516, |
| "c1cnc(": 1517, |
| "[NH2+]CC(=O)NC\n": 1518, |
| "[C@@H](C)CO\n": 1519, |
| "C[C@H](CC(C)C)": 1520, |
| "Cc1nnc(s1)": 1521, |
| "CCC[C@](C)(C(=O)[O-])": 1522, |
| "c1cc(c(c(c1)F)": 1523, |
| "CCc1cccc(c1)": 1524, |
| "2CC2)F\n": 1525, |
| "C[C@H]3": 1526, |
| "c1ccc(cc1)O\n": 1527, |
| "CCOCCC": 1528, |
| "c1cccc(c1)O\n": 1529, |
| "C[C@H](c1cccs1)": 1530, |
| "NC1=O\n": 1531, |
| "[C@@H](O1)C": 1532, |
| "c2cc(no": 1533, |
| "Cc1nc(cs1)": 1534, |
| "[NH2+]C[C@H]2CCCO2\n": 1535, |
| "[C@@H]2CC(=O)[O-]\n": 1536, |
| "Cc1c(sc(n1)": 1537, |
| "NC(=O)[C@@H]2C[C@@H]2C(=O)[O-]\n": 1538, |
| "(C)C)CO\n": 1539, |
| "c2cccc(n2)N\n": 1540, |
| "Cc1c(oc(n1)C": 1541, |
| "C1CCCC": 1542, |
| "CN1CC": 1543, |
| "sn2\n": 1544, |
| "CC[NH2+]CCC": 1545, |
| "CC[C@@H](c1ccccc1)": 1546, |
| "c1c(cn": 1547, |
| ")C(C)C\n": 1548, |
| "CCC[NH+](C": 1549, |
| "c1cc(nc(c1)": 1550, |
| "NC(=O)C[NH2+]C2CC2\n": 1551, |
| "[C@@H](C)C(=O)N": 1552, |
| "NC(=O)CC(F)(F)F\n": 1553, |
| "C(=O)NCCCC(=O)[O-]\n": 1554, |
| "NC(=O)[C@H]2C": 1555, |
| "C[C@H]1COCC": 1556, |
| "3CCC3\n": 1557, |
| "c2nncs2\n": 1558, |
| "c1ccoc1\n": 1559, |
| "C[NH+](C)C": 1560, |
| "CCc1cc(": 1561, |
| "[NH2+][C@H](": 1562, |
| "C[C@H]2CCOC2\n": 1563, |
| "c2ccc3c(c2)": 1564, |
| "1CCC[C@H]1": 1565, |
| "NC(=O)COC\n": 1566, |
| "NC(=O)C2CCC2\n": 1567, |
| "CC(C)CCC(=O)N": 1568, |
| "[C@@H](C)C(=O)OC\n": 1569, |
| "CCOC(=O)N": 1570, |
| "CCOCC(=O)N": 1571, |
| "COc1ccc(cc1)C": 1572, |
| "n2C\n": 1573, |
| "C[C@@H](c1ccncc1)": 1574, |
| "C[C@H](c1ccncc1)": 1575, |
| "c3cn": 1576, |
| "NC(=O)[C@@H]2CCCO2\n": 1577, |
| "C[C@@H]1C[C@H](C": 1578, |
| "c1ncc(s1)C": 1579, |
| "Cn1ccc(n1)": 1580, |
| "2(CCCC2)[NH3+]\n": 1581, |
| "CC[C@H](c1ccccc1)": 1582, |
| "CCc1nc(cs1)C": 1583, |
| "C[C@@H]([C@@H]1CCCO1)": 1584, |
| "n1)C\n": 1585, |
| "c1ccc2c(c1)CC": 1586, |
| "C(=O)NCC2CC2\n": 1587, |
| "NC(=O)[C@H](CC": 1588, |
| "CN(CCO)C(=O)": 1589, |
| "c1ccncc1)C(=O)": 1590, |
| "Cc1c(cn[nH]1)": 1591, |
| "C)/": 1592, |
| "c3ccn[nH]3\n": 1593, |
| "(C(=O)OC)": 1594, |
| "\\C)/": 1595, |
| "[NH2+][C@@H](": 1596, |
| "=C1)": 1597, |
| "c1cc(ccc1F)F\n": 1598, |
| "c1cc(cc(c1)F)C": 1599, |
| "[NH2+][C@@H](C)C(=O)NC\n": 1600, |
| "c1ccncc1)[NH3+]\n": 1601, |
| "C[C@@H](CCOC)": 1602, |
| "c1cc(c(cc1F)F)": 1603, |
| "2)CC[NH3+]\n": 1604, |
| "S(=O)(=O)C1\n": 1605, |
| "[NH+]1CCN(CC1)C(=O)": 1606, |
| "c1c(cccc1F)F)": 1607, |
| "Oc2ccccc2\n": 1608, |
| "NC(=O)c1cc": 1609, |
| "1CCO": 1610, |
| "CC(=O)N2CC": 1611, |
| "OCC1)": 1612, |
| "c1ccc(cc1)N": 1613, |
| "[C@@H](C(C)C)C(=O)[O-]\n": 1614, |
| "[C@H](C2)C": 1615, |
| "n(n2)C\n": 1616, |
| "N(C)C(=O)CC": 1617, |
| "NC(=O)[C@H]2CCCO2\n": 1618, |
| "NC(=O)[C@H]2CCC[NH2+]2\n": 1619, |
| "[NH2+]CC(=O)N(C)C\n": 1620, |
| "NC(=O)NCC2CC2\n": 1621, |
| "C(=O)CC2\n": 1622, |
| "c(=O)[nH]2\n": 1623, |
| "[NH2+]CC(=O)NC2CC2\n": 1624, |
| "CC/C=C(\\C)/": 1625, |
| "Cc1ccoc1": 1626, |
| "[NH2+]C1CC": 1627, |
| "c(n2)C": 1628, |
| "[NH2+]CCC(=O)N(C)C\n": 1629, |
| "c1cnc(nc1)": 1630, |
| "[nH]n1\n": 1631, |
| "c2ccc(cc2": 1632, |
| "C[C@@H]1CCC[C@H](": 1633, |
| "C1CCN(": 1634, |
| "[nH+]c2": 1635, |
| "[nH+]c(c2": 1636, |
| "N2CC[NH2+]CC2\n": 1637, |
| "Cc1ccc(cc1O)": 1638, |
| "Cc1c(cc(": 1639, |
| "N)F\n": 1640, |
| "CCC(CC)(C": 1641, |
| "[NH2+]C2CCOCC2\n": 1642, |
| "C[NH2+]CCC(=O)N": 1643, |
| "2CCC(CC2)[NH3+]\n": 1644, |
| "Cc1ccc(n1C)C(=O)N": 1645, |
| "3(C2)": 1646, |
| "CCC[NH+](CC": 1647, |
| "(C)(C)C)[NH3+]\n": 1648, |
| "c1ccc(cc1OC)": 1649, |
| "NC(=O)NCCC(=O)[O-]\n": 1650, |
| "[C@H]2CC(=O)[O-]\n": 1651, |
| "CCCN(CC(=O)": 1652, |
| "CC(=O)NC2CC2\n": 1653, |
| "[NH+]1CCN(CC1)": 1654, |
| "Cc1cc(c(o1)C)C(=O)N": 1655, |
| "n2c(n1)ncn": 1656, |
| "F)Cl\n": 1657, |
| "O)C(=O)C": 1658, |
| "CCC[C@@H](C(=O)[O-])": 1659, |
| "NC(=O)N(C)C": 1660, |
| "c(n2)N": 1661, |
| "N(CC(O1)": 1662, |
| "CCCCNC(=O)": 1663, |
| "c2ccccc2N\n": 1664, |
| "C[C@@H](CO)NC(=O)": 1665, |
| "(CC)CC\n": 1666, |
| "NC(=O)[C@@H]2C[C@H]2": 1667, |
| "2CCC(CC2)O\n": 1668, |
| "c1ccc(o1)C\n": 1669, |
| "C[C@H]1C[C@@H]1C(=O)N": 1670, |
| "N1CCCC1=O)": 1671, |
| "ncn2\n": 1672, |
| "C(=O)C\n": 1673, |
| "1Cc2ccccc2": 1674, |
| "Cc1ccc(nn1)": 1675, |
| "c1ccc2c(c1)nc(": 1676, |
| "SCCC(=O)[O-]\n": 1677, |
| "c2c(ccs": 1678, |
| "C[C@H]1C[C@H]1C(=O)N": 1679, |
| "NC(=O)C3CC3\n": 1680, |
| "[nH]2)": 1681, |
| "Cc1n": 1682, |
| "[C@H](C(C)C)C(=O)[O-]\n": 1683, |
| "C[C@@H](Cn1ccnc1)": 1684, |
| "C[C@H](Cn1ccnc1)": 1685, |
| "C[C@@H]([C@H]1CCCO1)": 1686, |
| "N(C)C(=O)C\n": 1687, |
| "C(=O)NCCO\n": 1688, |
| "CCN(CC(=O)[O-])C(=O)": 1689, |
| "c1cscc1": 1690, |
| "C[C@H](CCOC)": 1691, |
| "CN(CCC": 1692, |
| "C(=O)CC[NH3+]\n": 1693, |
| "Cn1c(ccn1)C": 1694, |
| "c(n1C)C": 1695, |
| "NC(=O)OC\n": 1696, |
| "CC(C)OCC": 1697, |
| "[C@H](C)C(=O)OC\n": 1698, |
| "COc1ccc(c(c1)": 1699, |
| "C[C@H](CO)NC(=O)": 1700, |
| "c1cc2c(cc1C": 1701, |
| "C1CCN(CC": 1702, |
| "[NH2+][C@@H](C)C(=O)N(C)C\n": 1703, |
| "C1CCC(C": 1704, |
| "[NH2+]CC(=O)NC(C)C\n": 1705, |
| "Cc1cccc(c1O)": 1706, |
| "c2nc(no2)C": 1707, |
| "1(CCCC1)": 1708, |
| "C(=O)N)C": 1709, |
| "[NH2+]CC(=O)[O-]\n": 1710, |
| "C[C@@H]3": 1711, |
| "CCCCNC(=O)C": 1712, |
| "nn2C\n": 1713, |
| ")C(=O)OC\n": 1714, |
| "CC(C)(C)[NH2+]CC": 1715, |
| "[C@@H]2C[NH3+]\n": 1716, |
| "Cc1cccc(c1C)": 1717, |
| "c1ccc(o1)Cl\n": 1718, |
| "CNC(=O)CC": 1719, |
| "Cc1cco": 1720, |
| "ns2\n": 1721, |
| "CC(=O)NCCC": 1722, |
| "OCC2CC2\n": 1723, |
| "[NH2+]CCN\n": 1724, |
| "(C)C)[NH2+]C": 1725, |
| "nn2C": 1726, |
| "N(C2CC2)": 1727, |
| "[C@@H](C(=O)OC)": 1728, |
| "CC[C@@H](C)[C@@H](C)": 1729, |
| "CC[C@@H](C)[C@H](C)": 1730, |
| "CCOC(=O)[C@H]1CCC": 1731, |
| "NC(=O)NCCO\n": 1732, |
| "1(CCCCC": 1733, |
| "c1cn(cn1)": 1734, |
| "c1c(cccc1F)F\n": 1735, |
| "Cc1c(c(n[nH]1)C)": 1736, |
| "1CCCCCC1\n": 1737, |
| "C[NH+](CCC": 1738, |
| "CCc1ccc(cc1)C": 1739, |
| "CCC[C@H](CC)": 1740, |
| "NC(=O)CC(=O)[O-]\n": 1741, |
| "[NH2+]Cc2ccn[nH]2\n": 1742, |
| "[NH2+]Cc2nncn2C\n": 1743, |
| "1CCCC1)C(=O)": 1744, |
| "C(=O)NC(C)(C)C\n": 1745, |
| "CC(C)CNC(=O)": 1746, |
| "c1cscn1\n": 1747, |
| "c1nccc2\n": 1748, |
| "2ccccc2[nH+]1\n": 1749, |
| "NC(=O)c2ccoc2\n": 1750, |
| "3CCOCC3\n": 1751, |
| "CCCCC[C@H](C)": 1752, |
| "CCC(C)C\n": 1753, |
| "CCC[C@@H](CC)": 1754, |
| "OC(F)F)": 1755, |
| "[NH+]1CCCC1\n": 1756, |
| "1CCC1\n": 1757, |
| "NC(=O)N(C)": 1758, |
| "[C@@H](C[NH+]1C": 1759, |
| "nn3": 1760, |
| "C[C@H]([C@@H]1CCCO1)": 1761, |
| "o1)C\n": 1762, |
| "NC(=O)[C@@H]2CC": 1763, |
| "NC(=O)[C@@H]2CCOC2\n": 1764, |
| "NC(=O)[C@H]2CCOC2\n": 1765, |
| "CC[C@H](C)[C@H](C(=O)N": 1766, |
| "[NH+]1CCOCC1\n": 1767, |
| "C[C@@H]1CCC[C@@H](": 1768, |
| "N2CCC(CC": 1769, |
| "CC(=O)[O-])C\n": 1770, |
| "c2c3c(n": 1771, |
| "c1cc(on1)C\n": 1772, |
| "N([C@@H](CO1)C)C(=O)": 1773, |
| "N([C@H](CO1)C)C(=O)": 1774, |
| "Cc1ccoc1C(=O)N": 1775, |
| "CCCCC[C@@H](C)": 1776, |
| "O)C(=O)[O-]\n": 1777, |
| "CCC[NH2+]C\n": 1778, |
| "NC(=O)C(=O)N": 1779, |
| "(C)C[NH3+]\n": 1780, |
| "[NH2+]Cc1ccc(cc1)": 1781, |
| "CC(C)[C@H](C(=O)[O-])": 1782, |
| "CCCCN(C)C(=O)": 1783, |
| "c2ccccc2)": 1784, |
| "CC[C@H](C)NC(=O)C": 1785, |
| "[NH2+][C@H](C)C(=O)N\n": 1786, |
| "C(=O)NCCCO\n": 1787, |
| "Cc1nnc(o1)C": 1788, |
| "NC(=O)[C@H]2C[C@H]2": 1789, |
| "1CC[NH2+]CC1)C(=O)": 1790, |
| "Cc1cccc(c1C)C(=O)N": 1791, |
| "c1ccc(s1)Cl\n": 1792, |
| "n3cn": 1793, |
| "Cc1ccsc1": 1794, |
| "c1ccn2cc([nH+]c2": 1795, |
| "[C@@H](C[NH+]1C)C)": 1796, |
| "CC(=O)N(C)": 1797, |
| "NC(=O)C(C)(C)[NH3+]\n": 1798, |
| "CC(C)[C@@H](C": 1799, |
| "=C(C)C\n": 1800, |
| "Cc1ccc(cn1)C": 1801, |
| "NC(=O)CCCC(=O)[O-]\n": 1802, |
| "c1nnc(o1)C": 1803, |
| "[C@@H]1C\n": 1804, |
| "c2cc(on": 1805, |
| "[C@H]1CCCO1\n": 1806, |
| "[C@H](C)CO\n": 1807, |
| "[C@@H](C1)C\n": 1808, |
| "C[C@H](C)[NH3+]\n": 1809, |
| "(C)(C)C[NH3+]\n": 1810, |
| "C=CC(=O)N": 1811, |
| "=S": 1812, |
| "N3CC": 1813, |
| "N)C(=O)": 1814, |
| "CC)[NH3+]\n": 1815, |
| "c1=O\n": 1816, |
| "[C@H]2CCCC": 1817, |
| "(C)COC\n": 1818, |
| "2)ncn1\n": 1819, |
| "[NH2+]C(C)C\n": 1820, |
| "[C@H](C)C(=O)N": 1821, |
| "N(C1)CC": 1822, |
| "Cc1ccc(cn1)C(=O)N": 1823, |
| "c1nnc2n1cc": 1824, |
| "N2CCOCC2\n": 1825, |
| "NC(=O)CCC[NH2+]C\n": 1826, |
| "CCCN(CCO)C(=O)": 1827, |
| "[C@@H]2CCCC[C@H]2": 1828, |
| "Cc1ccc(cc1C)C(=O)N": 1829, |
| "c2[nH]ccn2\n": 1830, |
| "c[nH+]": 1831, |
| "c2c(c1)": 1832, |
| "[NH2+][C@@H]2CCC": 1833, |
| "c1cc(c[nH]": 1834, |
| "NC(=O)C[NH2+]CC2CC2\n": 1835, |
| "[NH+](CC1)": 1836, |
| "c1cc(ccc1CC": 1837, |
| "C(=O)NCCOC\n": 1838, |
| "CC(C)CN(C)C(=O)": 1839, |
| "CC(C)C[C@@H](C(=O)N": 1840, |
| "c2cn[nH]c2": 1841, |
| "SCC1\n": 1842, |
| "c[nH]2\n": 1843, |
| "n1C\n": 1844, |
| "CN([C@@H]1CC": 1845, |
| "CN([C@H]1CC": 1846, |
| "Cc1nnc(n1C)C": 1847, |
| "c2c(nccn": 1848, |
| "Cc1c(c(n[nH]1)C)C": 1849, |
| "c1ccc(c(c1)F)OC\n": 1850, |
| "c2ccco": 1851, |
| "2)C(=O)OC\n": 1852, |
| "CC(C)[C@H](C": 1853, |
| "CC(C)c1cc(ncn1)": 1854, |
| "c1ccccc1O\n": 1855, |
| "CCCCSCC(=O)N": 1856, |
| "(C)C)C(=O)C": 1857, |
| "COCCC": 1858, |
| "c1cnc(cc1": 1859, |
| "c1ccc2c(c1)OCO2\n": 1860, |
| "C[C@@H]1C(=O)[O-]\n": 1861, |
| "CC[C@@H](C)NC(=O)C": 1862, |
| "COCCNC(=O)": 1863, |
| "cn1)C\n": 1864, |
| "[C@@H]1CCOC": 1865, |
| "c1cscc": 1866, |
| "Cc1ccc(cc1OC)": 1867, |
| "(CCC2)C(=O)[O-]\n": 1868, |
| "Cc1ccc(c(c1)C)C(=O)N": 1869, |
| "c2cccc(n2)C(=O)[O-]\n": 1870, |
| "S[C@@H](C)C(=O)[O-]\n": 1871, |
| "c2c(cn": 1872, |
| "c2C)C\n": 1873, |
| "[NH2+]CC(C)(C)": 1874, |
| "[NH+]2": 1875, |
| "2)C(=O)C": 1876, |
| "c1cc(c2c(c1)": 1877, |
| "[NH2+]Cc2cccnc2\n": 1878, |
| "C[C@H]([C@H]1CCCO1)": 1879, |
| "c1ccc2c(c1)c(n": 1880, |
| "c1ccc2c(c1)CCO": 1881, |
| "/C=C/C": 1882, |
| "NC(=O)[C@H]2CC": 1883, |
| "c2)O\n": 1884, |
| "C[C@@H]1CN(C": 1885, |
| "[C@@H]1CCCCO": 1886, |
| "c2cccn2C\n": 1887, |
| "CC[NH+](CCO)": 1888, |
| "[NH2+]C[C@@H]2COCCO2\n": 1889, |
| "C1C[C@@H](C": 1890, |
| "CCC[C@H](C)C(=O)N": 1891, |
| "n2cnn": 1892, |
| "CC[C@@H](C(C)C)": 1893, |
| "NS(=O)(=O)C\n": 1894, |
| "c2ccc(nc2)N\n": 1895, |
| "Cn1cccc1": 1896, |
| "S(=O)(=O)C2\n": 1897, |
| "C(=O)OCC(=O)N": 1898, |
| "CCCN(C)C(=O)": 1899, |
| "[NH+](C)C)[NH3+]\n": 1900, |
| "c1ccc(cc1)O)": 1901, |
| "[C@@H](C)C(=O)N\n": 1902, |
| "[NH2+]CCC(=O)NC\n": 1903, |
| "c2ccccc2n1)": 1904, |
| "C(=O)NC2\n": 1905, |
| "CCN(CC)C": 1906, |
| "Cc1ccc(cc1)[C@H](C)": 1907, |
| "SC)[NH3+]\n": 1908, |
| "OC(=O)C\n": 1909, |
| "c1nc([nH]": 1910, |
| "c2nnc(s": 1911, |
| "c1ccccn1)[NH3+]\n": 1912, |
| "Cc1nnc(o1)": 1913, |
| "Cc1c(c(on1)C)C(=O)N": 1914, |
| "CCn1cc(cn1)[C@@H](C)": 1915, |
| "CCn1cc(cn1)[C@H](C)": 1916, |
| "[NH+]([C@@H](C": 1917, |
| "c2ccc(c(c2)": 1918, |
| "(=O)NC": 1919, |
| "c1c[nH]": 1920, |
| "(CC)C": 1921, |
| "(CC1)": 1922, |
| "c1cc(n[nH]1)": 1923, |
| "1CCC[C@@H](C1)": 1924, |
| "c1ccc(cc1)OCC(=O)N": 1925, |
| "[C@H](C)C(=O)N\n": 1926, |
| "NC(=O)CC[NH2+]C2CC2\n": 1927, |
| "N(C(=O)C": 1928, |
| "[NH2+]CC(=O)N\n": 1929, |
| "CC[C@H](C)NC(=O)": 1930, |
| "CC[C@@H](C)NC(=O)": 1931, |
| "[NH2+][C@@H](C)C(=O)[O-]\n": 1932, |
| "COCCOCC": 1933, |
| "c1c(cccc1C": 1934, |
| "CCC[C@@H](C)C(=O)N": 1935, |
| "CC[C@H](C(C)C)": 1936, |
| "NC(=O)[C@@H]2C[C@@H]2[NH3+]\n": 1937, |
| "NC(=O)[C@H]2C[C@@H]2C(=O)[O-]\n": 1938, |
| "2(CCCC2)C(=O)[O-]\n": 1939, |
| "CCc1c(s": 1940, |
| "Cc1[nH]nc(n1)": 1941, |
| "c1cccn1C\n": 1942, |
| "(n": 1943, |
| "c1cc[nH+]": 1944, |
| "[C@H]2CCC[NH2+]2\n": 1945, |
| "CCCN(C": 1946, |
| "NC(=O)c1ccccc1\n": 1947, |
| "NC(=O)OC(C)(C)C\n": 1948, |
| "NC(=O)C[C@@H](C)[NH3+]\n": 1949, |
| "[NH2+][C@@H](CC": 1950, |
| "C[C@H]2CCC[NH2+]2\n": 1951, |
| "F)O\n": 1952, |
| "c2ccccn2": 1953, |
| "CCOc1cccc(c1)C": 1954, |
| "CONC(=O)": 1955, |
| "n2C": 1956, |
| "Cc1cc(n[nH]1)": 1957, |
| "CC(C)CN(CC": 1958, |
| "CC[C@H](C)N(CC": 1959, |
| "CC(C)(C)[C@@H](C(=O)N": 1960, |
| "Cc1ccc(cc1)[C@@H](C)": 1961, |
| "[C@H]1CCOC": 1962, |
| "Cc1cnn(c1)": 1963, |
| "[C@@H]2CCCC3\n": 1964, |
| "c2[nH]ncn": 1965, |
| "nc1S": 1966, |
| "CC1(C[C@@H]1": 1967, |
| "c1c(cc(cc1": 1968, |
| "NC(=O)c2cccnc2\n": 1969, |
| "Cc1cc(c(c(c1)C": 1970, |
| "c3nnnn3": 1971, |
| "3(CC": 1972, |
| "Cc1cccn": 1973, |
| "c2c1cn": 1974, |
| "NC(=O)c2ccccc2\n": 1975, |
| "OC[C@@H]2O\n": 1976, |
| "2CCC[NH2+]": 1977, |
| "OCCO3\n": 1978, |
| "[NH+](CC(=O)[O-]": 1979, |
| "N(C1)C": 1980, |
| "C[C@H](C[NH3+])C(=O)N": 1981, |
| "S(=O)(=O)CC": 1982, |
| "c1ccccc1)C(=O)C": 1983, |
| "[C@H](C(=O)OC)": 1984, |
| "NC(=O)c2ccnc(": 1985, |
| "NC(=O)c2ccco2\n": 1986, |
| "CC[C@@H](C)N(CC": 1987, |
| "CC[C@@H](C)[C@H](C(=O)N": 1988, |
| "C[C@@H]1Cc2ccccc2": 1989, |
| "c1cscn1)": 1990, |
| "[NH2+]C[C@H]2COCCO2\n": 1991, |
| "3)ncn2\n": 1992, |
| "CC[NH2+]C2CC2\n": 1993, |
| "C(=O)[O-])C2CC2\n": 1994, |
| "Cc1nccn1CC": 1995, |
| "(F)(F)F)[NH3+]\n": 1996, |
| "CC[C@@H](C(=O)[O-])NC(=O)": 1997, |
| "1CC[NH+](CC1)C)": 1998, |
| "2(CCCC2)C[NH3+]\n": 1999, |
| "[NH2+][C@H]2CCCC": 2000, |
| "(CC(=O)[O-])C2CC2\n": 2001, |
| "NC(=O)C2=COCCO2\n": 2002, |
| ")CC(=O)[O-]\n": 2003, |
| "S[C@H](C)C(=O)[O-]\n": 2004, |
| "NC(=O)C1CCCC1\n": 2005, |
| "Cc1c2cc(": 2006, |
| "C[C@@H](c1cnn(c1)C)": 2007, |
| "S(=O)(=O)N\n": 2008, |
| "c1cc(ccc1F)": 2009, |
| "c1cn[nH]": 2010, |
| "NC(=O)[C@@H]1": 2011, |
| "CC(C)(C)CC(=O)N": 2012, |
| "c1cc2c(": 2013, |
| "c1nnc(o1)": 2014, |
| "CN(C1CC1)C(=O)": 2015, |
| "C[C@H]1Cc2ccccc2": 2016, |
| "c2cccc(c2)C": 2017, |
| "c2ccc(nc2)OC\n": 2018, |
| "(F)(F)F)C(=O)": 2019, |
| "CC[C@H](C(=O)[O-])NC(=O)": 2020, |
| "CCCCN(CC)C(=O)": 2021, |
| "c2ccc(o2)C": 2022, |
| "(=O)[O-])C(=O)C": 2023, |
| "l)Cl\n": 2024, |
| "n(=O)": 2025, |
| "CCS(=O)(=O)N": 2026, |
| "[NH2+][C@@H]2C": 2027, |
| "CC(=O)O": 2028, |
| "[NH2+]Cc2[nH]ncn2\n": 2029, |
| "1CCC[C@@H]1": 2030, |
| "CC(C)OC(=O)C": 2031, |
| "[C@@H](C)[NH3+]\n": 2032, |
| "n2c(c(": 2033, |
| "C[C@@H](CCC(C)C)": 2034, |
| "NC(=O)c2ccncc": 2035, |
| "CC(C)(C)NC(=O)": 2036, |
| "c1cc(cc(c1)O)C": 2037, |
| "Cc1ccccc1CC(=O)N": 2038, |
| "3CCC[NH2+]C3\n": 2039, |
| "NC(=O)c2cnns2\n": 2040, |
| "C[C@@H](C)O\n": 2041, |
| "CCC(CC)C": 2042, |
| "Cc1c(c(n(n1)C)C)C": 2043, |
| "cn[nH]2\n": 2044, |
| "c[nH]c2=O\n": 2045, |
| "C1CCCC(CC1)": 2046, |
| "=[NH+]": 2047, |
| "n1)C(=O)": 2048, |
| "CCn1cc": 2049, |
| ")C)[NH3+]\n": 2050, |
| "[NH2+][C@H]2CCC": 2051, |
| "(CCO)C2CC2\n": 2052, |
| "C[C@@H]2CCC=C2\n": 2053, |
| "NC(=O)C2(CC2)C(=O)[O-]\n": 2054, |
| "CC(C)[C@@H](C(=O)[O-])": 2055, |
| "[C@H](C)[NH3+]\n": 2056, |
| "CCCCO\n": 2057, |
| "CCCC[C@H](C(=O)[O-])": 2058, |
| "[NH2+]CCn2cccn2\n": 2059, |
| "C[C@@H](C[NH3+])C(=O)N": 2060, |
| "C[C@H](CCC(C)C)": 2061, |
| "Cc1cc(n(n1)": 2062, |
| "CC(C)C[C@H](C(=O)N": 2063, |
| "/C=C/C(=O)N2CCC": 2064, |
| "c2ccc(cc2)C(=O)[O-]\n": 2065, |
| "[nH+]c(c2)": 2066, |
| "Cc1ccc(c(c1)F)": 2067, |
| "Cc1c(n(c(=S)": 2068, |
| "Cc1c(cc(o1)C": 2069, |
| ")c1ccccc1\n": 2070, |
| "3)C\n": 2071, |
| "Oc2ccccc2": 2072, |
| "CCc1ccc(": 2073, |
| "1CCCCO1\n": 2074, |
| "NC(=O)C[NH2+]CC": 2075, |
| "c1ccc(cc1)C(=O)[O-]\n": 2076, |
| "NC(=O)NCC(=O)[O-]\n": 2077, |
| "c2ccccn": 2078, |
| "c1cc(cc[nH+]1)": 2079, |
| "c1)C\n": 2080, |
| "n1c(cc": 2081, |
| "[NH+](CC1)CC": 2082, |
| "c3c[nH]n": 2083, |
| "Cc1ccccc1OCC": 2084, |
| "(=S)N": 2085, |
| "Cc1ccc(cc1)CC(=O)N": 2086, |
| "[C@@H]1CCC[NH2+]C1)": 2087, |
| "C1CC1": 2088, |
| "[NH2+]CCCS(=O)(=O)C\n": 2089, |
| "[NH2+][C@H](C)C(=O)[O-]\n": 2090, |
| "[C@H]1CCC[NH2+]C1)": 2091, |
| "CC[NH+](CC)C": 2092, |
| "1CCCCC1)C(=O)": 2093, |
| "c1ccccc1Cl)": 2094, |
| "c1cccnc1)[NH3+]\n": 2095, |
| "[NH+]2CCCC2)O\n": 2096, |
| "CC[C@@H]1CN(CCO1)C(=O)": 2097, |
| "CC[C@H]1CN(CCO1)C(=O)": 2098, |
| "c1cc(ncc1C": 2099, |
| "Cc1c(c(n(n1)C)C)": 2100, |
| "c1ccc2c(c1)cc(o": 2101, |
| "n2c(n1)ncn2)N": 2102, |
| "c1c(cc(cc1F)F)": 2103, |
| "1(CCC": 2104, |
| "Cc1cc": 2105, |
| "Nc2ncccn2\n": 2106, |
| "cc[nH+]": 2107, |
| "CCC1CCC(CC1)": 2108, |
| "[n-]": 2109, |
| "NC(=O)CSC": 2110, |
| "CCCC[NH3+]\n": 2111, |
| "[NH2+]CCO": 2112, |
| "[NH2+]CCCC(=O)[O-]\n": 2113, |
| "[NH2+]CC2)C\n": 2114, |
| "=C1)C": 2115, |
| "C[C@H](c1cnn(c1)C)": 2116, |
| "S(=O)CC": 2117, |
| "S(=O)(=O)NCC": 2118, |
| "c1cc(ccc1OC)": 2119, |
| "/C(=C": 2120, |
| "c1ccc2c(c1)CCN": 2121, |
| "Cc1ccccc1[C@@H](C)": 2122, |
| "c(=O)n(": 2123, |
| "C1CCCCC1\n": 2124, |
| "[nH+]cc(": 2125, |
| "c2nnc(o": 2126, |
| "C[C@H](CC[NH+](C)C)": 2127, |
| "c1c(n(": 2128, |
| "C(=O)[O-])C(C)(C)C\n": 2129, |
| "NC(=O)c2cnsn2\n": 2130, |
| "ccc2=O\n": 2131, |
| "NC(=O)[C@H]2C[C@H]2C(=O)[O-]\n": 2132, |
| "c1ccc2c(c1)C[C@@H](": 2133, |
| "2CC[NH+](C2)C3CC3\n": 2134, |
| "CCC(CC)(C[NH3+])C(=O)N": 2135, |
| "=[NH+]CCS": 2136, |
| "CCC(=O)NCC": 2137, |
| "[C@@H]2CCOC2=O\n": 2138, |
| "[C@H]2C\n": 2139, |
| "CCCNC(=S)N": 2140, |
| "OCO3\n": 2141, |
| "NC(=O)C2CCCC2\n": 2142, |
| "NC(=O)N1CCC": 2143, |
| "n1c(=O)": 2144, |
| "C[C@H](c1ccc(cc1)F)": 2145, |
| "NC(=O)CCCCC[NH3+]\n": 2146, |
| "n(c1C": 2147, |
| "c1ccc2c(c1)cc": 2148, |
| "c1C)C(=O)N": 2149, |
| "C1CC1C": 2150, |
| "c1cccs1)[NH3+]\n": 2151, |
| "[C@@H]1CC(=O)[O-]\n": 2152, |
| "[NH3+])OC\n": 2153, |
| "[NH3+])C(=O)NC": 2154, |
| "[C@H]1CC(=O)[O-]\n": 2155, |
| "[C@H]1C(=O)[O-]\n": 2156, |
| "NC(=S)NC\n": 2157, |
| "[C@@H]2CC[NH2+]C2\n": 2158, |
| "C[C@@H](CC[NH+](C)C)": 2159, |
| "CCN(C1CC1)C(=O)": 2160, |
| "[C@H]2CC[NH2+]C2\n": 2161, |
| "c1nc(cc": 2162, |
| "NC(=O)[C@@H]2C[C@H]2C(=O)[O-]\n": 2163, |
| "COCc1ccccc1": 2164, |
| "[NH2+]C[C@@H](COCC": 2165, |
| "c1cc(cc(c1)Cl)": 2166, |
| "(CC(=O)[O-])C(C)C\n": 2167, |
| "Cn1c(ccn1)": 2168, |
| "c2cccnc2OC\n": 2169, |
| "c2ccc(cn2)C(=O)[O-]\n": 2170, |
| "c2c3c(nc[nH]": 2171, |
| "[NH+]([C@@H](CO1)C": 2172, |
| "=NC(=O)CC": 2173, |
| "CCc1ccs": 2174, |
| "c2)Cl\n": 2175, |
| "NC(=O)C[C@@H]2CCC[NH2+]2\n": 2176, |
| "c2ccnn2C\n": 2177, |
| "1CCOCC1\n": 2178, |
| "CC(=O)c1cccc(c1)": 2179, |
| "[NH3+])O\n": 2180, |
| "CCCC[C@H](CC": 2181, |
| "c2ccccc2)C(=O)[O-]\n": 2182, |
| "[C@H](C2)CO\n": 2183, |
| "[NH+](CCOC)C": 2184, |
| "N(C2)C3CC3\n": 2185, |
| "COC(=O)N": 2186, |
| "C(=O)NCc2ccn[nH]2\n": 2187, |
| "NC2CC": 2188, |
| "c1ccc2c(c1)OCCO2\n": 2189, |
| "C(=O)NCC\n": 2190, |
| "SC1\n": 2191, |
| "[NH2+][C@@H](C)C(=O)N": 2192, |
| "CCOC(=O)[C@@H]1CCC": 2193, |
| "CN(CC1CC1)C(=O)": 2194, |
| "[C@@H]2C\n": 2195, |
| "[C@@H]2C[C@@H]2C(=O)[O-]\n": 2196, |
| "Cc1cn2": 2197, |
| "CC(C)(CO)NC(=O)": 2198, |
| "[C@@H]1CCCC2\n": 2199, |
| "NC(=O)c2cnccn2\n": 2200, |
| "CCOC[C@H](C)": 2201, |
| "2(CCCCC2)[NH3+]\n": 2202, |
| "c2ccc(nn2)C(=O)[O-]\n": 2203, |
| "cn[nH]c2": 2204, |
| "c1ccccc1N\n": 2205, |
| "CCCC[C@@H](CC": 2206, |
| "C[C@@H](c1nncn1C)": 2207, |
| "C[C@H](c1nncn1C)": 2208, |
| "Cc1cc(s": 2209, |
| "S(=O)(=O)NC": 2210, |
| "c3c2cccc": 2211, |
| "NC(=O)[C@@H]2CCC[NH2+]C2\n": 2212, |
| "c1ccc(c(c1)OC)": 2213, |
| "c1cc(cc(c1)F)F\n": 2214, |
| "[C@@H]1CCC[NH2+]C1\n": 2215, |
| "CC[C@H]2": 2216, |
| "CCOCCNC(=O)": 2217, |
| "SCC(=O)NC": 2218, |
| "1(CCCCC1)": 2219, |
| "c(=O)[nH]1)": 2220, |
| "2)CCC(=O)[O-]\n": 2221, |
| "1CC[NH+](CC1)C\n": 2222, |
| "n1cncn1\n": 2223, |
| "Cn1cnnc1C": 2224, |
| "c3nnnn3n2\n": 2225, |
| "NC(=O)c2ccncc2\n": 2226, |
| "l)[NH3+]\n": 2227, |
| ")C)O\n": 2228, |
| "CCCOC(=O)": 2229, |
| "CC(=O)c1ccc(cc1)": 2230, |
| "CC(=O)Nc1ccc(cc1)": 2231, |
| "NC(=O)COC": 2232, |
| "[NH2+]CCn2ccnc2\n": 2233, |
| "COc1cc(ccc1": 2234, |
| "/C=N": 2235, |
| "NC(=O)c2ccc(=O)[nH]c2\n": 2236, |
| "/C=C/C(=O)NC": 2237, |
| "CCN(CC)C(=O)N": 2238, |
| "N2CC[C@@H](C2)[NH3+]\n": 2239, |
| "[NH2+]C[C@@H]2CCOC2\n": 2240, |
| "CN(C(=O)": 2241, |
| "CCCN(CC(=O)[O-])C(=O)": 2242, |
| "Cc1cc(ccc1N)C(=O)N": 2243, |
| "Sc1nnc(s1)": 2244, |
| "2)C(=O)C\n": 2245, |
| "n1cnc2c1cccc2\n": 2246, |
| "c1c(c[nH]": 2247, |
| "NC(=O)C[NH2+]C(C)C\n": 2248, |
| "c1cocc1": 2249, |
| "NC(=O)[C@@H](C(C)C)[NH3+]\n": 2250, |
| "c2cc(ccn2)C(=O)[O-]\n": 2251, |
| "3=O\n": 2252, |
| "CSCC(=O)N": 2253, |
| "C[NH+]1CCC(CC1)C": 2254, |
| "l)N\n": 2255, |
| "CCCNC(=O)[C@H](C)": 2256, |
| "2)C(=O)[O-])C\n": 2257, |
| "[NH2+]Cc2ccccn2\n": 2258, |
| "[NH2+]Cc2ccncc2\n": 2259, |
| "CC(=O)N1CCC(CC1)": 2260, |
| "NC(=O)C=C\n": 2261, |
| "[C@@H](C)CC(=O)[O-]\n": 2262, |
| "[NH2+]CCOCCOC\n": 2263, |
| "n2c(cc": 2264, |
| "C[C@@H](c1ccco1)": 2265, |
| "C[C@H](c1ccco1)": 2266, |
| "c1ccc(cc1)Cl)": 2267, |
| "(F)(F)F)C": 2268, |
| "CC(C)(C)C(=O)N": 2269, |
| "C[C@@H]1COCCN1C(=O)": 2270, |
| "N2CCCCC2\n": 2271, |
| "[NH+]2CC[C@@H](C2)C[NH3+]\n": 2272, |
| "N1CCOCC1\n": 2273, |
| "Cc1ccc(cc1N)C(=O)N": 2274, |
| "c2cccc(c2)C(=O)[O-]\n": 2275, |
| "[C@H]1C\n": 2276, |
| "c1cc(no1)": 2277, |
| "2CCC(CC2)C(=O)[O-]\n": 2278, |
| "C[C@H](C)O\n": 2279, |
| "c1ccc2c(c1)C[C@H](": 2280, |
| "[NH2+]C[C@H](COCC": 2281, |
| "NC(=O)[C@H](C(C)C)[NH3+]\n": 2282, |
| "c2c3c(nc[nH]3)ncn2\n": 2283, |
| "3[C@@H]2CCCC3\n": 2284, |
| "C[NH+]1CCCC": 2285, |
| "N3CCC": 2286, |
| "OCC(=O)[O-]\n": 2287, |
| "c1c(c(": 2288, |
| "CCC[NH+](CCO)": 2289, |
| "NC(=O)c2ccccn2\n": 2290, |
| "c2ccn(n2)C\n": 2291, |
| "C(=O)[O-])Cl\n": 2292, |
| "2)CC(=O)[O-]\n": 2293, |
| "CC(C)N(C": 2294, |
| "CCOc1ccc(cc1)C": 2295, |
| "CCO[C@@H]1CCC": 2296, |
| "nn1": 2297, |
| "N(C)CC": 2298, |
| "N(C)S(=O)(=O)": 2299, |
| "c1cccc(c1)N\n": 2300, |
| "n2c(": 2301, |
| "n2c(c1)": 2302, |
| "C(=O)NC)C\n": 2303, |
| "N([C@@H]1C": 2304, |
| "c2ccc(cc2)C": 2305, |
| "[NH2+][C@@H](C)C(=O)OC\n": 2306, |
| "Cc1cccc(c1)CC": 2307, |
| "C[C@H]1COCCN1C(=O)": 2308, |
| "NC(=O)NC(C)C\n": 2309, |
| "C[C@H]1CCCN(C1)C(=O)": 2310, |
| "N1CCOCC1)": 2311, |
| "[C@@H]2CCO\n": 2312, |
| "C[C@@H](CCc1ccco1)": 2313, |
| "C[C@H](CCc1ccco1)": 2314, |
| "c1cc(c(cc1F)C": 2315, |
| "c2nc([nH]n": 2316, |
| "[NH2+]C2CC[NH+](CC2)C\n": 2317, |
| "Cc1c(c(on1)C)": 2318, |
| "CCOC[C@@H](C)": 2319, |
| "Cc1cc(on1)C(=O)N": 2320, |
| "c1[nH]c2ccccc2n1\n": 2321, |
| "[NH2+][C@@H]2CCSC2\n": 2322, |
| "NC(=O)C[C@H]2CCC[NH2+]2\n": 2323, |
| "c1ccc(nn1)Cl\n": 2324, |
| "C[C@@](C1CC1)(C(=O)[O-])": 2325, |
| "C[C@](C1CC1)(C(=O)[O-])": 2326, |
| "N(CC(O1)(C)C)C(=O)": 2327, |
| "c2cn[nH]c2C\n": 2328, |
| "c1cc[nH+]c(c1)": 2329, |
| "CCc1ncc(s1)C": 2330, |
| "C(=O)OCC(=O)NC": 2331, |
| "CCCc1nc(on1)C": 2332, |
| "NC(=O)C[C@H](C)[NH3+]\n": 2333, |
| "2CC3CC": 2334, |
| "c1cc(nn": 2335, |
| "c1cc(nc(c1)C": 2336, |
| "CC(C)[NH+](CC": 2337, |
| "NC(=O)NOC\n": 2338, |
| "[C@H](C)CC(=O)[O-]\n": 2339, |
| "2)C(C)C\n": 2340, |
| "CCO[C@H]1CCC": 2341, |
| "nn3\n": 2342, |
| "COc1ccc(cn1)": 2343, |
| "C[C@H](Cc1ccco1)": 2344, |
| "NC(=O)CC(C)C\n": 2345, |
| "Cc1cc(n[nH]1)C(=O)N": 2346, |
| "c3[nH+]": 2347, |
| "CCN(CC(C)C)C(=O)": 2348, |
| "c1cc2c(cc": 2349, |
| "C[C@@H]1CCCN(C1)C(=O)": 2350, |
| "Cc1ccc(c(c1)OC)": 2351, |
| "[C@H]1CCCCO": 2352, |
| "CCNC(=O)CN": 2353, |
| "Cc1c(cn(n1)C": 2354, |
| "CC[NH2+]C(C)C\n": 2355, |
| "c1cccc2c1cc": 2356, |
| "c2nc(no2)C\n": 2357, |
| "c2ccoc2": 2358, |
| "N2CCCC2=O\n": 2359, |
| "C[C@@H]1CCC[C@H]([C@@H]1C)": 2360, |
| "c2ccccn2=O\n": 2361, |
| "Cc1c2cc(cnc2": 2362, |
| "[NH2+][C@@H]2COC[C@@H]2O\n": 2363, |
| "[nH+]c(c2)C(=O)[O-]\n": 2364, |
| "c3[nH+]2\n": 2365, |
| "cccnc2": 2366, |
| "C(=O)OC)C": 2367, |
| "[NH2+][C@@H]1CCC": 2368, |
| "c1ccc(o1)": 2369, |
| "CC(=O)OC(C)C\n": 2370, |
| "[NH2+]Cc2cnn(c2)C\n": 2371, |
| "NC(=O)CS": 2372, |
| "NC(=O)NC[C@@H]": 2373, |
| "c2cccc3": 2374, |
| "c1ccccc1)C2CC2\n": 2375, |
| "(C)C)C(=O)N": 2376, |
| "[NH+](CC)": 2377, |
| "N(C1)C(=O)N": 2378, |
| "C[C@@H](Cc1ccco1)": 2379, |
| "c1ccc2c(c1)ncc": 2380, |
| "c2)C(=O)[O-]\n": 2381, |
| "C[C@@H]1CCC=C1\n": 2382, |
| "[NH2+][C@H](C)C(=O)N": 2383, |
| "Cc1ccc(cc1NC(=O)C": 2384, |
| "NCC(F)(F)F\n": 2385, |
| "[NH2+]C[C@H]2CCOC2\n": 2386, |
| "c1cc(sc1": 2387, |
| "[C@H]2CCO\n": 2388, |
| "n2cncn": 2389, |
| "c2ccccc2C1)[NH3+]\n": 2390, |
| "c1ccc(cc1)F)O\n": 2391, |
| "c1cccc2c1nccc2\n": 2392, |
| "[C@@H]2CCCCNC2=O\n": 2393, |
| "c2c(nc[nH]": 2394, |
| "[NH2+][C@H]2CCOC2=O\n": 2395, |
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| "[NH2+]C2)C\n": 2498, |
| "CC(=O)Nc1cccc(c1)": 2499 |
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| [ |
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| [ |
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| ")" |
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| [ |
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| [ |
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| ], |
| [ |
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| ], |
| [ |
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| "C@" |
| ], |
| [ |
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| "C" |
| ], |
| [ |
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| "cc" |
| ], |
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| ], |
| [ |
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| "N" |
| ], |
| [ |
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| "H" |
| ], |
| [ |
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| "C" |
| ], |
| [ |
| "c", |
| "(" |
| ], |
| [ |
| "[C@", |
| "@" |
| ], |
| [ |
| "[C@@", |
| "H]" |
| ], |
| [ |
| "[C@", |
| "H]" |
| ], |
| [ |
| "c", |
| "2" |
| ], |
| [ |
| "C(=O)", |
| "N" |
| ], |
| [ |
| "CC", |
| "C" |
| ], |
| [ |
| "(C", |
| ")" |
| ], |
| [ |
| "1", |
| ")" |
| ], |
| [ |
| "N", |
| "C(=O)" |
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| [ |
| "2", |
| "+]" |
| ], |
| [ |
| "[NH", |
| "2+]" |
| ], |
| [ |
| "2", |
| "\n" |
| ], |
| [ |
| "(", |
| "CC" |
| ], |
| [ |
| "c1cc", |
| "c(" |
| ], |
| [ |
| "c1cc", |
| "cc" |
| ], |
| [ |
| "c", |
| "n" |
| ], |
| [ |
| "O", |
| "C" |
| ], |
| [ |
| "c1", |
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| ], |
| [ |
| "(C", |
| ")C" |
| ], |
| [ |
| "C", |
| "[C@@H]" |
| ], |
| [ |
| "-", |
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| ], |
| [ |
| "O", |
| "-]" |
| ], |
| [ |
| "[", |
| "O-]" |
| ], |
| [ |
| "2", |
| "CC" |
| ], |
| [ |
| "C", |
| "[C@H]" |
| ], |
| [ |
| "[NH", |
| "+]" |
| ], |
| [ |
| "c2", |
| "cc" |
| ], |
| [ |
| "1", |
| "CC" |
| ], |
| [ |
| "1", |
| ")C" |
| ], |
| [ |
| "CC", |
| "(=O)" |
| ], |
| [ |
| "3", |
| "+]" |
| ], |
| [ |
| "[NH", |
| "3+]" |
| ], |
| [ |
| "C(=O)", |
| "[O-]" |
| ], |
| [ |
| "2", |
| ")" |
| ], |
| [ |
| "c1cc", |
| "(" |
| ], |
| [ |
| "O", |
| "\n" |
| ], |
| [ |
| "c1ccc(", |
| "cc" |
| ], |
| [ |
| "[NH3+]", |
| "\n" |
| ], |
| [ |
| "[NH2+]", |
| "C" |
| ], |
| [ |
| "F", |
| ")" |
| ], |
| [ |
| "CC(=O)", |
| "N" |
| ], |
| [ |
| "1", |
| "CCC" |
| ], |
| [ |
| "[", |
| "n" |
| ], |
| [ |
| "2", |
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| ], |
| [ |
| "NC(=O)", |
| "C" |
| ], |
| [ |
| "O", |
| "CC" |
| ], |
| [ |
| "1", |
| "\n" |
| ], |
| [ |
| "[n", |
| "H]" |
| ], |
| [ |
| "CC", |
| "(C)" |
| ], |
| [ |
| "C(=O)[O-]", |
| "\n" |
| ], |
| [ |
| "1", |
| "C" |
| ], |
| [ |
| "OC", |
| "\n" |
| ], |
| [ |
| "c1ccc(cc", |
| "1)" |
| ], |
| [ |
| "N", |
| "C(=O)N" |
| ], |
| [ |
| "c(", |
| "n" |
| ], |
| [ |
| "c2cc", |
| "cc" |
| ], |
| [ |
| "c1cccc", |
| "(" |
| ], |
| [ |
| "[C@@H]", |
| "(C)" |
| ], |
| [ |
| "[C@H]", |
| "(C)" |
| ], |
| [ |
| "c1cccc", |
| "c1" |
| ], |
| [ |
| "(C)C", |
| "\n" |
| ], |
| [ |
| "C", |
| "c1" |
| ], |
| [ |
| "c(", |
| "c1)" |
| ], |
| [ |
| "2", |
| ")C" |
| ], |
| [ |
| "F", |
| "\n" |
| ], |
| [ |
| "N", |
| "(CC" |
| ], |
| [ |
| "CC", |
| "CC" |
| ], |
| [ |
| "(", |
| "C(=O)N" |
| ], |
| [ |
| "c(", |
| "cc" |
| ], |
| [ |
| "[NH2+]", |
| "CC" |
| ], |
| [ |
| "C", |
| "\n" |
| ], |
| [ |
| "[C@@H]", |
| "(C" |
| ], |
| [ |
| "c2cccc", |
| "c2" |
| ], |
| [ |
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| "(C" |
| ], |
| [ |
| "c1cc(", |
| "cc" |
| ], |
| [ |
| "CC", |
| "O" |
| ], |
| [ |
| "c1", |
| ")C" |
| ], |
| [ |
| "C(=O)", |
| "C" |
| ], |
| [ |
| "OC", |
| ")" |
| ], |
| [ |
| "(C)C", |
| ")" |
| ], |
| [ |
| "n", |
| "n" |
| ], |
| [ |
| "n", |
| "1" |
| ], |
| [ |
| "N", |
| "(C)" |
| ], |
| [ |
| "c1cccc(", |
| "c1)" |
| ], |
| [ |
| "[NH+]", |
| "(CC" |
| ], |
| [ |
| "N", |
| "(C" |
| ], |
| [ |
| "c", |
| "s" |
| ], |
| [ |
| "C(=O)[O-]", |
| ")" |
| ], |
| [ |
| "3", |
| "\n" |
| ], |
| [ |
| "C", |
| "O" |
| ], |
| [ |
| ")C", |
| "\n" |
| ], |
| [ |
| "n", |
| "cc" |
| ], |
| [ |
| "2CC", |
| "2\n" |
| ], |
| [ |
| "1CC", |
| "CC" |
| ], |
| [ |
| "C[C@@H]", |
| "(C" |
| ], |
| [ |
| "(", |
| "F)" |
| ], |
| [ |
| "C[C@H]", |
| "(C" |
| ], |
| [ |
| "n", |
| "2" |
| ], |
| [ |
| "=", |
| "C" |
| ], |
| [ |
| "1)", |
| "C(=O)" |
| ], |
| [ |
| "C[C@@H]", |
| "(" |
| ], |
| [ |
| "C[C@H]", |
| "(" |
| ], |
| [ |
| "C(=O)N", |
| "C" |
| ], |
| [ |
| "C", |
| "c1ccc(" |
| ], |
| [ |
| "2CC", |
| "CC" |
| ], |
| [ |
| "S", |
| "(=O)" |
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| [ |
| "l", |
| "\n" |
| ], |
| [ |
| "n1", |
| "cc" |
| ], |
| [ |
| "[O-]", |
| "\n" |
| ], |
| [ |
| "NC(=O)", |
| "CC" |
| ], |
| [ |
| "n", |
| "c(" |
| ], |
| [ |
| "C", |
| "c1cc(" |
| ], |
| [ |
| "N", |
| "C" |
| ], |
| [ |
| "cn", |
| "1)" |
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| [ |
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| "(=O)" |
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| [ |
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| "c2" |
| ], |
| [ |
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| ], |
| [ |
| "n", |
| "1)C" |
| ], |
| [ |
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| "c1" |
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| [ |
| "/", |
| "C" |
| ], |
| [ |
| "3", |
| "CC" |
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| [ |
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| "c1)" |
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| [ |
| "2", |
| "C" |
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| [ |
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| "(" |
| ], |
| [ |
| "O", |
| "2\n" |
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| [ |
| "c1", |
| "cn" |
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| [ |
| "n", |
| "(" |
| ], |
| [ |
| ")", |
| "N" |
| ], |
| [ |
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| "[O-]\n" |
| ], |
| [ |
| "n", |
| "1)" |
| ], |
| [ |
| "Cc1", |
| "c(" |
| ], |
| [ |
| "c1ccc2", |
| "c(c1)" |
| ], |
| [ |
| "c2", |
| "\n" |
| ], |
| [ |
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| ], |
| [ |
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| "(" |
| ], |
| [ |
| "N(C)", |
| "C(=O)" |
| ], |
| [ |
| "o", |
| "1)" |
| ], |
| [ |
| "c", |
| "3" |
| ], |
| [ |
| "C(=O)N", |
| "CC" |
| ], |
| [ |
| "c1ccc(cc", |
| "1)C" |
| ], |
| [ |
| "o", |
| "1)C" |
| ], |
| [ |
| "NC(=O)", |
| "[C@@H]" |
| ], |
| [ |
| "2)C", |
| "\n" |
| ], |
| [ |
| "1CCC", |
| "(CC" |
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| [ |
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| "cc" |
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| [ |
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| "O\n" |
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| [ |
| "C[C@@H]", |
| "1" |
| ], |
| [ |
| "n", |
| "c(n" |
| ], |
| [ |
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| "(C" |
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| [ |
| "NC(=O)", |
| "[C@H]" |
| ], |
| [ |
| "c1cc(cc", |
| "(" |
| ], |
| [ |
| "C(=O)N", |
| "\n" |
| ], |
| [ |
| ")", |
| "C(=O)" |
| ], |
| [ |
| "c1ccc(cc", |
| "1" |
| ], |
| [ |
| "c1ccc(", |
| "c(c1)" |
| ], |
| [ |
| "N", |
| "(" |
| ], |
| [ |
| "N", |
| "\n" |
| ], |
| [ |
| "NC(=O)", |
| "c2cc" |
| ], |
| [ |
| "[nH]", |
| "n" |
| ], |
| [ |
| "CC", |
| "(C)C" |
| ], |
| [ |
| "cn", |
| "2\n" |
| ], |
| [ |
| "=", |
| "O\n" |
| ], |
| [ |
| "1CCC(CC", |
| "1)" |
| ], |
| [ |
| "[NH2+]", |
| "CC(=O)N" |
| ], |
| [ |
| "c1", |
| "C" |
| ], |
| [ |
| "c1ccccc1", |
| "\n" |
| ], |
| [ |
| "C[C@H]", |
| "1" |
| ], |
| [ |
| "CC", |
| "[C@H](C)" |
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| [ |
| "(F)", |
| "(F)" |
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| [ |
| "/C=C", |
| "/" |
| ], |
| [ |
| "c2ccccc2", |
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| ], |
| [ |
| "c2", |
| ")" |
| ], |
| [ |
| "c1cc", |
| "cn" |
| ], |
| [ |
| "CC(C)", |
| "(C)" |
| ], |
| [ |
| "2)", |
| "C(=O)[O-]\n" |
| ], |
| [ |
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| "c1)" |
| ], |
| [ |
| "N", |
| "1" |
| ], |
| [ |
| "CC", |
| "N(CC" |
| ], |
| [ |
| "2)", |
| "[NH3+]\n" |
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| [ |
| "c2", |
| "cn" |
| ], |
| [ |
| "c", |
| "o" |
| ], |
| [ |
| "n", |
| "[nH]" |
| ], |
| [ |
| "C", |
| "c1ccccc1" |
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| [ |
| "CC", |
| "[C@@H](C)" |
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| [ |
| "(CC", |
| "(=O)" |
| ], |
| [ |
| "[C@@H]", |
| "(C(=O)N" |
| ], |
| [ |
| "n1cc", |
| "(" |
| ], |
| [ |
| "c1cccc(", |
| "c1)C" |
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| [ |
| "1CC", |
| "1)" |
| ], |
| [ |
| "[NH+]", |
| "(C)" |
| ], |
| [ |
| "3CC", |
| "3\n" |
| ], |
| [ |
| "c", |
| "(=O)" |
| ], |
| [ |
| "2CC", |
| "OC" |
| ], |
| [ |
| "c(", |
| "c1)C" |
| ], |
| [ |
| "(=", |
| "S" |
| ], |
| [ |
| "C[C@@H]", |
| "(C(=O)N" |
| ], |
| [ |
| "c(", |
| "s" |
| ], |
| [ |
| "c2cc", |
| "c(cc" |
| ], |
| [ |
| "c2cccc", |
| "(" |
| ], |
| [ |
| "C[C@H]", |
| "(C(=O)N" |
| ], |
| [ |
| "c1cc", |
| "2" |
| ], |
| [ |
| ")", |
| "[NH3+]\n" |
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| [ |
| "2CCC", |
| "O2\n" |
| ], |
| [ |
| "C", |
| "c1ccc(cc1)" |
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| [ |
| "c(cc", |
| "1" |
| ], |
| [ |
| "o", |
| "n1)C" |
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| [ |
| "C(=O)N", |
| "2CCC" |
| ], |
| [ |
| "[C@@H]", |
| "1CCC" |
| ], |
| [ |
| "O)", |
| "C" |
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| [ |
| "2CCCC", |
| "2\n" |
| ], |
| [ |
| "CC", |
| "[C@H]" |
| ], |
| [ |
| "[NH+]", |
| "1CC" |
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| [ |
| "n", |
| "2\n" |
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| [ |
| "C[C@@H]", |
| "1C" |
| ], |
| [ |
| "C[C@@H]", |
| "1CCC" |
| ], |
| [ |
| "C(=O)", |
| "OC\n" |
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| [ |
| "CC", |
| "C(=O)N" |
| ], |
| [ |
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| "1)" |
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| [ |
| "c1", |
| "nn" |
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| [ |
| "C", |
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| [ |
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| [ |
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| [ |
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| [ |
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| ], |
| [ |
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| ], |
| [ |
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| ], |
| [ |
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| ], |
| [ |
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| "C(=O)" |
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| [ |
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| "O)" |
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| [ |
| "[NH3+]", |
| ")" |
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| [ |
| "c1cc", |
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| ], |
| [ |
| "[C@H]", |
| "1CCC" |
| ], |
| [ |
| "[C@@H](", |
| "C(=O)[O-])" |
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| [ |
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| [ |
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| [ |
| "c1", |
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| [ |
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| [ |
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| "c1cccc" |
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| "1" |
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| "2\n" |
| ], |
| [ |
| "Cc1cc(", |
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| ], |
| [ |
| "c2cc", |
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| ], |
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| [ |
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| "s" |
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| [ |
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| [ |
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| [ |
| "[C@H](", |
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| ], |
| [ |
| "l", |
| ")" |
| ], |
| [ |
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| "CC" |
| ], |
| [ |
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| [ |
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| [ |
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| [ |
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| [ |
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| [ |
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| [ |
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| [ |
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| [ |
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| [ |
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| [ |
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| "1" |
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| [ |
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| [ |
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| "(C(=O)N" |
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| [ |
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| ], |
| [ |
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| [ |
| "cc", |
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| ], |
| [ |
| "Cc1", |
| "nc(" |
| ], |
| [ |
| "N(C)", |
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| [ |
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| [ |
| "n", |
| "c1)" |
| ], |
| [ |
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| ")" |
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| [ |
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| [ |
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| [ |
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| [ |
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| [ |
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| [ |
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| [ |
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| [ |
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| "O2\n" |
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| [ |
| "2", |
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| [ |
| "C", |
| "n1cc(" |
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| [ |
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| [ |
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| "C(=O)[O-])" |
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| [ |
| "c1cc(", |
| "s" |
| ], |
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| ], |
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| [ |
| "O", |
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| [ |
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| ], |
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| ], |
| [ |
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| [ |
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| [ |
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| [ |
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| ], |
| [ |
| "n2", |
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| ], |
| [ |
| "C", |
| "n1" |
| ], |
| [ |
| "n2cc", |
| "cn2\n" |
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| [ |
| "c(s", |
| "1)" |
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| [ |
| "c2ccc(cc", |
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| [ |
| "CC", |
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| [ |
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| [ |
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| [ |
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| [ |
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| "cn" |
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| [ |
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| [ |
| "C", |
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| [ |
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| "c2" |
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| [ |
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| [ |
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| [ |
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| ], |
| [ |
| "c2cc", |
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| [ |
| "c1ccc", |
| "o1)" |
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| [ |
| "(", |
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| [ |
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| [ |
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| [ |
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| "c2\n" |
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| [ |
| "o", |
| "n" |
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| [ |
| "c2cccc(", |
| "c2)" |
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| [ |
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| [ |
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| [ |
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| [ |
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| [ |
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| [ |
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| [ |
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| "2)" |
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| [ |
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| "OC\n" |
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| [ |
| "c1cccn", |
| "c1)" |
| ], |
| [ |
| "N", |
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| ], |
| [ |
| "c(", |
| "cn" |
| ], |
| [ |
| "[C@H]", |
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| [ |
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| "co2\n" |
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| [ |
| "2)C", |
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| ], |
| [ |
| "Cc1", |
| "c(cc" |
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| [ |
| "c1cc(ccc1", |
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| ], |
| [ |
| "c2", |
| "nc(" |
| ], |
| [ |
| "N", |
| ")" |
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| [ |
| "N", |
| "S(=O)(=O)" |
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| [ |
| "CC(C)", |
| "(C" |
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| [ |
| "C(=O)", |
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| [ |
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| "1CCC" |
| ], |
| [ |
| "C(=O)[O-]", |
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| ], |
| [ |
| "S", |
| "C\n" |
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| [ |
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| "2\n" |
| ], |
| [ |
| "CC", |
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| [ |
| "CCC", |
| "NC(=O)C" |
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| [ |
| "CC(=O)N", |
| "C" |
| ], |
| [ |
| "cc", |
| "(" |
| ], |
| [ |
| "C", |
| "1CCC" |
| ], |
| [ |
| "2)", |
| "N\n" |
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| [ |
| "c(", |
| "c(" |
| ], |
| [ |
| "C[C@H]", |
| "(CC(=O)" |
| ], |
| [ |
| "c(=O)", |
| "[nH]" |
| ], |
| [ |
| "c2cn", |
| "n(c2" |
| ], |
| [ |
| "c(", |
| "o1)C" |
| ], |
| [ |
| "CCC", |
| "NC(=O)" |
| ], |
| [ |
| "Cc1", |
| "ncc" |
| ], |
| [ |
| "c1cc", |
| "o" |
| ], |
| [ |
| "c2ccncc", |
| "2\n" |
| ], |
| [ |
| "c1cccs", |
| "1\n" |
| ], |
| [ |
| "c2", |
| "c[nH]n" |
| ], |
| [ |
| "CCO", |
| "2\n" |
| ], |
| [ |
| "C[C@@H]", |
| "(CC(=O)" |
| ], |
| [ |
| "Cc1c(", |
| "s" |
| ], |
| [ |
| "c1", |
| "n" |
| ], |
| [ |
| "c2cc", |
| "n[nH]2\n" |
| ], |
| [ |
| "Cc1c(", |
| "c(n" |
| ], |
| [ |
| "CC", |
| "N" |
| ], |
| [ |
| "O)", |
| "C(=O)" |
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| [ |
| "NC(=O)[C@@H]", |
| "2" |
| ], |
| [ |
| "N", |
| "(C)C\n" |
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| [ |
| "c2cccc(", |
| "c2" |
| ], |
| [ |
| "Cc1ccc(", |
| "c(c1)C" |
| ], |
| [ |
| "C(=O)N", |
| "C[C@@H]" |
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| [ |
| "(C", |
| "1)" |
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| [ |
| "c1ccc(cc1)", |
| "F\n" |
| ], |
| [ |
| "Cc1", |
| "cs" |
| ], |
| [ |
| "c1cn", |
| "cc" |
| ], |
| [ |
| "C", |
| "c1cc(ccc1" |
| ], |
| [ |
| "C(=O)N", |
| "C[C@H]" |
| ], |
| [ |
| "c1cc", |
| "co" |
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| [ |
| "[NH3+]", |
| ")C" |
| ], |
| [ |
| "1CC", |
| "1)C(=O)" |
| ], |
| [ |
| "c1ccc(", |
| "c(c1)C" |
| ], |
| [ |
| "Cc1", |
| "nn" |
| ], |
| [ |
| "C", |
| "[NH+](CC" |
| ], |
| [ |
| "1CC", |
| "1\n" |
| ], |
| [ |
| "[C@@H](C", |
| "1)C" |
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| [ |
| "c2ccccc2", |
| "C" |
| ], |
| [ |
| "cc", |
| "n" |
| ], |
| [ |
| "c1cc(", |
| "n" |
| ], |
| [ |
| "CCC", |
| "(CC)" |
| ], |
| [ |
| "[NH3+]", |
| ")C(=O)N" |
| ], |
| [ |
| "2)", |
| "N" |
| ], |
| [ |
| "c1cccs", |
| "1)" |
| ], |
| [ |
| "[NH+](C)", |
| "CC" |
| ], |
| [ |
| "[NH2+]C", |
| "2CC" |
| ], |
| [ |
| "c2cc", |
| "c(n" |
| ], |
| [ |
| "[C@@H]", |
| "1CCCC" |
| ], |
| [ |
| "1CCCCC", |
| "1\n" |
| ], |
| [ |
| "(", |
| "n1)C" |
| ], |
| [ |
| "Cc1cc(n", |
| "o1)C" |
| ], |
| [ |
| "C(=O)N", |
| "(C)C\n" |
| ], |
| [ |
| "C", |
| "[NH2+]CC" |
| ], |
| [ |
| "c1ccccc1", |
| "F\n" |
| ], |
| [ |
| "[C@@", |
| "](C)" |
| ], |
| [ |
| "c1ccco", |
| "1\n" |
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| [ |
| "(F)(F)", |
| "F)" |
| ], |
| [ |
| "c2", |
| "c(cc" |
| ], |
| [ |
| "c1ccc(cc1)", |
| "F)" |
| ], |
| [ |
| "C", |
| "n1cc" |
| ], |
| [ |
| "S(=O)(=O)", |
| "C\n" |
| ], |
| [ |
| "CC[NH+](CC", |
| ")" |
| ], |
| [ |
| "c1ccc(", |
| "nc1)" |
| ], |
| [ |
| "CCC", |
| "[NH3+]\n" |
| ], |
| [ |
| "2CCC", |
| "2\n" |
| ], |
| [ |
| "c1cccc", |
| "2" |
| ], |
| [ |
| "Cc1c(", |
| "c(" |
| ], |
| [ |
| "C", |
| "N(C)" |
| ], |
| [ |
| "[C@", |
| "](C)" |
| ], |
| [ |
| "c1cnn(", |
| "c1)C" |
| ], |
| [ |
| "c2nc(", |
| "on" |
| ], |
| [ |
| "C", |
| "c1ccc(cc1)C" |
| ], |
| [ |
| "2)", |
| "CC" |
| ], |
| [ |
| "c1cccc", |
| "n1\n" |
| ], |
| [ |
| "[C@H](C", |
| "1)C" |
| ], |
| [ |
| "NC(=O)", |
| "c2cn" |
| ], |
| [ |
| "C", |
| "OC" |
| ], |
| [ |
| "O)", |
| "C\n" |
| ], |
| [ |
| "c1cccn", |
| "c1\n" |
| ], |
| [ |
| "[C@@H]", |
| "2CCC" |
| ], |
| [ |
| "[NH2+]C", |
| "2CC2\n" |
| ], |
| [ |
| "c1cc(o", |
| "c1)" |
| ], |
| [ |
| ")", |
| "C(=O)C" |
| ], |
| [ |
| "O", |
| "3\n" |
| ], |
| [ |
| "c2c[nH]n", |
| "c2\n" |
| ], |
| [ |
| "O", |
| "C(=O)C" |
| ], |
| [ |
| "S(=O)(=O)", |
| "N" |
| ], |
| [ |
| "cccc", |
| "c2" |
| ], |
| [ |
| "C", |
| "1CCC(CC1)" |
| ], |
| [ |
| "CC", |
| "[C@@H](C(=O)N" |
| ], |
| [ |
| "1)", |
| "C(=O)[O-]\n" |
| ], |
| [ |
| "CC(=O)N", |
| "CC" |
| ], |
| [ |
| "Cc1cc(", |
| "nc(n" |
| ], |
| [ |
| "c1cc(s", |
| "c1)" |
| ], |
| [ |
| "cc", |
| "c2" |
| ], |
| [ |
| "c1cccc(c1)", |
| "F\n" |
| ], |
| [ |
| "Cc1c(c(", |
| "on1)C" |
| ], |
| [ |
| "Cc1ccccc1", |
| "C" |
| ], |
| [ |
| "[C@@H]", |
| "(CC" |
| ], |
| [ |
| "[NH+]", |
| "1C" |
| ], |
| [ |
| "Cc1ccc(", |
| "o1)" |
| ], |
| [ |
| "/C=C/", |
| "C(=O)N" |
| ], |
| [ |
| "(C)C)", |
| "C(=O)[O-]\n" |
| ], |
| [ |
| "c1nc(n", |
| "o1)C" |
| ], |
| [ |
| ")", |
| "NC" |
| ], |
| [ |
| "C", |
| "c1cccc(c1)C" |
| ], |
| [ |
| "2CCC", |
| "(CC" |
| ], |
| [ |
| "c1cc(cn", |
| "c1)" |
| ], |
| [ |
| "O", |
| "1)C(=O)" |
| ], |
| [ |
| "[C@H]", |
| "(CC" |
| ], |
| [ |
| "cn1)", |
| "C(=O)N" |
| ], |
| [ |
| "(=O)", |
| "N" |
| ], |
| [ |
| "CC[C@H]", |
| "(C(=O)N" |
| ], |
| [ |
| "c1", |
| "C(=O)N" |
| ], |
| [ |
| "C[C@@H](", |
| "C(=O)[O-])" |
| ], |
| [ |
| "C[C@H](", |
| "C(=O)[O-])" |
| ], |
| [ |
| "S", |
| "c1nn" |
| ], |
| [ |
| "CO", |
| "c1ccc(cc1)" |
| ], |
| [ |
| "c2", |
| "nc(n" |
| ], |
| [ |
| "CC", |
| "c1ccc(cc1)" |
| ], |
| [ |
| "(=O)", |
| "[O-]\n" |
| ], |
| [ |
| "[nH]", |
| "c2" |
| ], |
| [ |
| "[C@@H]", |
| "2CCCC" |
| ], |
| [ |
| "[C@@H](", |
| "c1ccccc1)" |
| ], |
| [ |
| "C", |
| "c1ccc(cc1C" |
| ], |
| [ |
| "C", |
| "[NH+](C" |
| ], |
| [ |
| "CC", |
| "[C@@H](C(=O)[O-])" |
| ], |
| [ |
| "[NH2+]CC(=O)N", |
| "C" |
| ], |
| [ |
| "Cc1cc(n", |
| "o1)" |
| ], |
| [ |
| "O", |
| "CCC" |
| ], |
| [ |
| "1CC", |
| "[NH+](CC1)C" |
| ], |
| [ |
| "[NH+]", |
| "(C)C)" |
| ], |
| [ |
| "c2cnn(c2", |
| ")C\n" |
| ], |
| [ |
| "[NH+]", |
| "2CCCC" |
| ], |
| [ |
| "[C@H](", |
| "c1ccccc1)" |
| ], |
| [ |
| "Cc1cccc(", |
| "c1" |
| ], |
| [ |
| "NC(=O)[C@H]", |
| "2" |
| ], |
| [ |
| "c2", |
| "[nH]n" |
| ], |
| [ |
| "s", |
| "1)" |
| ], |
| [ |
| "1CC", |
| "[NH2+]CC" |
| ], |
| [ |
| "cs", |
| "2\n" |
| ], |
| [ |
| "2(CC", |
| "CC" |
| ], |
| [ |
| "OCC", |
| "O\n" |
| ], |
| [ |
| "NC(=O)N", |
| "\n" |
| ], |
| [ |
| "c1cccn", |
| "c1" |
| ], |
| [ |
| "n2cn", |
| "cn2\n" |
| ], |
| [ |
| "(=O)[O-]", |
| ")C(=O)" |
| ], |
| [ |
| "C[C@@H]", |
| "(C)" |
| ], |
| [ |
| "CC", |
| "[C@@H]1C" |
| ], |
| [ |
| "(C)C", |
| ")C" |
| ], |
| [ |
| "c3", |
| "cc" |
| ], |
| [ |
| "c3", |
| "cccc" |
| ], |
| [ |
| "s", |
| "2\n" |
| ], |
| [ |
| "c2", |
| "cs" |
| ], |
| [ |
| "CC", |
| "[C@H](C(=O)[O-])" |
| ], |
| [ |
| "1CCC(CC", |
| "1)C" |
| ], |
| [ |
| "[C@@H](C", |
| "2)" |
| ], |
| [ |
| "OC)", |
| "C(=O)" |
| ], |
| [ |
| "C", |
| "[NH+](C)" |
| ], |
| [ |
| "OC)", |
| "OC\n" |
| ], |
| [ |
| "c2nc(n", |
| "o" |
| ], |
| [ |
| "c1ccncc", |
| "1)" |
| ], |
| [ |
| "Cc1nc(", |
| "cs1)C" |
| ], |
| [ |
| "O", |
| "2)" |
| ], |
| [ |
| "NC", |
| "2=O\n" |
| ], |
| [ |
| "C[C@H](C", |
| "1CC1)" |
| ], |
| [ |
| "c1ccncc", |
| "1\n" |
| ], |
| [ |
| "cn", |
| "c2" |
| ], |
| [ |
| "C[C@@H](C", |
| "1CC1)" |
| ], |
| [ |
| "CC(=O)N", |
| "\n" |
| ], |
| [ |
| "CC", |
| "[NH2+]CC(=O)N" |
| ], |
| [ |
| "[C@H]", |
| "2CCC" |
| ], |
| [ |
| "CC[C@H]", |
| "1C" |
| ], |
| [ |
| "c1cc(cc(c1)", |
| "F)" |
| ], |
| [ |
| "c(cc", |
| "1C" |
| ], |
| [ |
| "C[C@H](", |
| "c1ccccc1)" |
| ], |
| [ |
| "CC", |
| "1" |
| ], |
| [ |
| "(F)", |
| "F\n" |
| ], |
| [ |
| "nc(", |
| "c1)C" |
| ], |
| [ |
| "NC(=O)C", |
| "O" |
| ], |
| [ |
| ")C(=O)N", |
| "\n" |
| ], |
| [ |
| "c1ccs", |
| "c1)" |
| ], |
| [ |
| "C[C@@H]2", |
| "C(=O)[O-]\n" |
| ], |
| [ |
| "CCC", |
| "O\n" |
| ], |
| [ |
| "2C", |
| "OCCO2\n" |
| ], |
| [ |
| "C[C@@H](", |
| "c1ccccc1)" |
| ], |
| [ |
| "NC(=S", |
| ")NC" |
| ], |
| [ |
| "S(=O)(=O)", |
| "C" |
| ], |
| [ |
| "cc", |
| "n2\n" |
| ], |
| [ |
| "c(", |
| "o" |
| ], |
| [ |
| "NC(=O)", |
| "/C=C/" |
| ], |
| [ |
| "OC", |
| ")C\n" |
| ], |
| [ |
| "CCn1cc(", |
| "cn1)" |
| ], |
| [ |
| "(", |
| "s1)C" |
| ], |
| [ |
| "CCC", |
| "[C@@](C)" |
| ], |
| [ |
| "c1nc(", |
| "on1)C" |
| ], |
| [ |
| "O)", |
| "[NH2+]C" |
| ], |
| [ |
| "[C@@H](C)", |
| "C(=O)[O-]\n" |
| ], |
| [ |
| "[NH+]2CCC", |
| "(CC" |
| ], |
| [ |
| "C[C@H]", |
| "(C)" |
| ], |
| [ |
| "CCC", |
| "NC(=O)N" |
| ], |
| [ |
| "OC)", |
| "[NH3+]\n" |
| ], |
| [ |
| "c2", |
| "c(n" |
| ], |
| [ |
| "2CCC", |
| "OC" |
| ], |
| [ |
| "c1cccc(c1)", |
| "OC\n" |
| ], |
| [ |
| "CCC", |
| "[C@](C)" |
| ], |
| [ |
| "[C@H](C)", |
| "C(=O)[O-]\n" |
| ], |
| [ |
| "CC", |
| "[NH3+]\n" |
| ], |
| [ |
| "C(=O)N", |
| "(C)C" |
| ], |
| [ |
| "CCCC", |
| "N(CC" |
| ], |
| [ |
| "c(s", |
| "1)C" |
| ], |
| [ |
| "[O-]", |
| ")C" |
| ], |
| [ |
| "C(=O)N2CCC", |
| "(CC" |
| ], |
| [ |
| "n1cc", |
| "cn1)" |
| ], |
| [ |
| "c1ccc(cc1)", |
| "OC\n" |
| ], |
| [ |
| "c(n", |
| "c1)" |
| ], |
| [ |
| "C[C@H](C", |
| "OC)" |
| ], |
| [ |
| "1CCN(CC", |
| "1)C(=O)" |
| ], |
| [ |
| "C", |
| "N(C)C(=O)" |
| ], |
| [ |
| "O)C", |
| "l\n" |
| ], |
| [ |
| "3", |
| "CCCC" |
| ], |
| [ |
| "C[C@@H](C", |
| "OC)" |
| ], |
| [ |
| "N", |
| "2" |
| ], |
| [ |
| "[NH2+]", |
| "1\n" |
| ], |
| [ |
| "CC(C)", |
| "C(=O)N" |
| ], |
| [ |
| "/C=C", |
| "\\" |
| ], |
| [ |
| "c1ccc2", |
| "c(c1)C" |
| ], |
| [ |
| "[NH3+]", |
| ")C\n" |
| ], |
| [ |
| "N(CC", |
| "O1)C(=O)" |
| ], |
| [ |
| "N1", |
| "C(=O)C" |
| ], |
| [ |
| "C", |
| ")" |
| ], |
| [ |
| "C1CCC", |
| "(C1)" |
| ], |
| [ |
| "n", |
| "c1" |
| ], |
| [ |
| "CC", |
| "C(=O)[O-]\n" |
| ], |
| [ |
| "Cc1", |
| "c(n" |
| ], |
| [ |
| "c2cccc(", |
| "n" |
| ], |
| [ |
| "[C@@H]1CCC", |
| "O1)" |
| ], |
| [ |
| "C(=O)[O-]", |
| ")C\n" |
| ], |
| [ |
| "(n1)C", |
| ")C" |
| ], |
| [ |
| "CC", |
| "OC" |
| ], |
| [ |
| "c2", |
| "n" |
| ], |
| [ |
| "n(", |
| "n1)C" |
| ], |
| [ |
| "Cc1cccc(", |
| "n1)" |
| ], |
| [ |
| "Cc1c(cn", |
| "[nH]1)C" |
| ], |
| [ |
| "Cn1cc(", |
| "cn1)C" |
| ], |
| [ |
| "B", |
| "r" |
| ], |
| [ |
| "c2cc", |
| "o" |
| ], |
| [ |
| "[nH]", |
| "c1" |
| ], |
| [ |
| "[nH]", |
| "1)" |
| ], |
| [ |
| "c1ccccc1", |
| "F)" |
| ], |
| [ |
| "c1ccccc1", |
| "OC\n" |
| ], |
| [ |
| "C", |
| "c1cc(cc(c1)" |
| ], |
| [ |
| "2CC", |
| "CCC2\n" |
| ], |
| [ |
| "C(=O)N2CCC", |
| "[C@H](C" |
| ], |
| [ |
| "C(=O)N", |
| "(C)" |
| ], |
| [ |
| "[C@@H](C", |
| "2)C[NH3+]\n" |
| ], |
| [ |
| "OC)", |
| "O\n" |
| ], |
| [ |
| "(C)", |
| "(C)C)" |
| ], |
| [ |
| "CO", |
| "c1cccc(c1)" |
| ], |
| [ |
| "C[C@@H]1", |
| "C[C@@H]1" |
| ], |
| [ |
| "C[C@@H]1", |
| "C[C@H]1" |
| ], |
| [ |
| "CC", |
| "(=" |
| ], |
| [ |
| "[NH+]", |
| "1CCCC" |
| ], |
| [ |
| "=CC", |
| "2\n" |
| ], |
| [ |
| "O)", |
| "F\n" |
| ], |
| [ |
| "(C)C)", |
| "C(=O)" |
| ], |
| [ |
| "1", |
| "=O)" |
| ], |
| [ |
| "c1ccc(", |
| "cn1)" |
| ], |
| [ |
| "OC", |
| "O2\n" |
| ], |
| [ |
| "CC1", |
| "(C" |
| ], |
| [ |
| "#", |
| "N\n" |
| ], |
| [ |
| "CC", |
| "N(" |
| ], |
| [ |
| "c(", |
| "c2)" |
| ], |
| [ |
| "NC(=O)C", |
| "2CC2\n" |
| ], |
| [ |
| "[NH2+]CC", |
| "2CC2\n" |
| ], |
| [ |
| "Cc1cccc(", |
| "c1C" |
| ], |
| [ |
| "c3cccc", |
| "c3" |
| ], |
| [ |
| "CCC", |
| "[NH2+]C" |
| ], |
| [ |
| "c1cn", |
| "(" |
| ], |
| [ |
| "[C@@H](C", |
| "2)[NH3+]\n" |
| ], |
| [ |
| "l", |
| ")C" |
| ], |
| [ |
| "[C@@H]", |
| "2CCC[NH2+]C2\n" |
| ], |
| [ |
| "2CC", |
| "CCO2\n" |
| ], |
| [ |
| "c1cnn(", |
| "c1)" |
| ], |
| [ |
| "[NH2+]", |
| "C[C@@H](C" |
| ], |
| [ |
| "2CCCC", |
| "[NH2+]2\n" |
| ], |
| [ |
| "[nH]n", |
| "2\n" |
| ], |
| [ |
| "CC", |
| "c1" |
| ], |
| [ |
| "c1ccc(", |
| "o1)C" |
| ], |
| [ |
| "cn", |
| "1C" |
| ], |
| [ |
| "c1cc(", |
| "c(" |
| ], |
| [ |
| "OCC", |
| "OC\n" |
| ], |
| [ |
| "nn", |
| "1)" |
| ], |
| [ |
| "C", |
| "NC(=O)C" |
| ], |
| [ |
| "n", |
| "c1C" |
| ], |
| [ |
| "CCC", |
| "(CC" |
| ], |
| [ |
| "c1cc(", |
| "ncc" |
| ], |
| [ |
| "OCC", |
| "1\n" |
| ], |
| [ |
| "C(=O)NC", |
| "2CC2\n" |
| ], |
| [ |
| "c1cncc", |
| "c1" |
| ], |
| [ |
| "c1cc", |
| "nc(c1)C" |
| ], |
| [ |
| "c1ccc(", |
| "s1)C" |
| ], |
| [ |
| "nn", |
| "2\n" |
| ], |
| [ |
| "N(C", |
| "1)" |
| ], |
| [ |
| "N", |
| ")C(=O)N" |
| ], |
| [ |
| "n", |
| "3" |
| ], |
| [ |
| "2)", |
| "C(=O)" |
| ], |
| [ |
| "C", |
| "NC(=O)" |
| ], |
| [ |
| "c1cc(cc(", |
| "c1)C" |
| ], |
| [ |
| "[NH+]1CC", |
| "N(CC" |
| ], |
| [ |
| "c1ccs", |
| "c1\n" |
| ], |
| [ |
| "Cn1cc(", |
| "cn1)" |
| ], |
| [ |
| "[C@", |
| "]" |
| ], |
| [ |
| "[C@@", |
| "]" |
| ], |
| [ |
| "c2[nH]n", |
| "cn2\n" |
| ], |
| [ |
| "Cc1c(c(n", |
| "(n1)C)C" |
| ], |
| [ |
| "1CC", |
| "[NH+](CC" |
| ], |
| [ |
| "n1", |
| "cn" |
| ], |
| [ |
| "C[C@H]1", |
| "C[C@@H]1" |
| ], |
| [ |
| "[C@H]1CCC", |
| "O1)" |
| ], |
| [ |
| "CO", |
| "c1ccccc1" |
| ], |
| [ |
| "c1", |
| "=O)" |
| ], |
| [ |
| "c1nc(", |
| "cs1)C" |
| ], |
| [ |
| "[NH+](CC", |
| "2)C\n" |
| ], |
| [ |
| "Cc1cc(", |
| "on1)C" |
| ], |
| [ |
| "n[nH]", |
| "1)" |
| ], |
| [ |
| "[NH3+])", |
| "F\n" |
| ], |
| [ |
| "c2nn", |
| "cn" |
| ], |
| [ |
| "N", |
| "2CCCC" |
| ], |
| [ |
| "O", |
| "[C@H](C" |
| ], |
| [ |
| "cc", |
| "1C" |
| ], |
| [ |
| "2)", |
| "C(=O)N\n" |
| ], |
| [ |
| "NC(=O)CC", |
| "[NH2+]C" |
| ], |
| [ |
| "C[C@H]1", |
| "C[C@H]1" |
| ], |
| [ |
| "C[C@H]2", |
| "C(=O)[O-]\n" |
| ], |
| [ |
| "[NH2+]", |
| "[C@H]" |
| ], |
| [ |
| "c1cc(n", |
| "cn1)" |
| ], |
| [ |
| "C", |
| "c1ccs" |
| ], |
| [ |
| "c2cc", |
| "s" |
| ], |
| [ |
| "CC(=O)", |
| "[O-]" |
| ], |
| [ |
| "(CC(=O)", |
| "[O-])C" |
| ], |
| [ |
| "[C@H]2C", |
| "O\n" |
| ], |
| [ |
| "CC", |
| "[NH+]1CCC(CC1)" |
| ], |
| [ |
| "[C@@H]2C", |
| "O\n" |
| ], |
| [ |
| ")", |
| "C(=O)[O-]\n" |
| ], |
| [ |
| "1)C", |
| "2CC2\n" |
| ], |
| [ |
| "2)", |
| "C(=O)N" |
| ], |
| [ |
| "Cc1c(cn", |
| "n1C" |
| ], |
| [ |
| "O)", |
| "O\n" |
| ], |
| [ |
| "[NH2+]", |
| "[C@@H](C)C" |
| ], |
| [ |
| "c1cccc(", |
| "c1" |
| ], |
| [ |
| "c2ccccc2", |
| ")O\n" |
| ], |
| [ |
| "n1cc", |
| "nc1)" |
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| [ |
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| "on1)" |
| ], |
| [ |
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| "c(o1)C" |
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| [ |
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| "c2cc" |
| ], |
| [ |
| "c2", |
| "c(" |
| ], |
| [ |
| "c1c(cc", |
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| ], |
| [ |
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| ], |
| [ |
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| [ |
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| [ |
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| [ |
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| [ |
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| [ |
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| ], |
| [ |
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| [ |
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| [ |
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| [ |
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| [ |
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| [ |
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| "ccccc2" |
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| [ |
| "c2ccccc2C", |
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| "NC(=O)N" |
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| [ |
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| "[NH+](C" |
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| [ |
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| [ |
| "c1C", |
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| [ |
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| "C" |
| ], |
| [ |
| "c2cc(", |
| "ccc2" |
| ], |
| [ |
| "CC(=O)", |
| "[O-])" |
| ], |
| [ |
| "c1c(cc", |
| "cc1" |
| ], |
| [ |
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| "(C)C\n" |
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| [ |
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| "1CC" |
| ], |
| [ |
| "2CCOC", |
| "2=O\n" |
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| [ |
| "Cc1cs", |
| "c(n1)" |
| ], |
| [ |
| "C(=O)", |
| "O" |
| ], |
| [ |
| "CCC", |
| "[C@H](C(=O)N" |
| ], |
| [ |
| "[NH2+]C", |
| "1\n" |
| ], |
| [ |
| "CC[C@@H](C", |
| "O)" |
| ], |
| [ |
| "=", |
| "C\n" |
| ], |
| [ |
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| "3" |
| ], |
| [ |
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| "(C)C" |
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| [ |
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| "O)" |
| ], |
| [ |
| "c", |
| "3\n" |
| ], |
| [ |
| "c1cc(", |
| "[nH]" |
| ], |
| [ |
| "CCCC", |
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| ], |
| [ |
| "CCO", |
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| ], |
| [ |
| "N(C", |
| "1)C(=O)C" |
| ], |
| [ |
| "=CC", |
| "1\n" |
| ], |
| [ |
| "c2c(cc", |
| "cn" |
| ], |
| [ |
| "c2nncn", |
| "2C\n" |
| ], |
| [ |
| "NC(=O)CC", |
| "[NH3+]\n" |
| ], |
| [ |
| "n2cc", |
| "(" |
| ], |
| [ |
| "O1)C", |
| ")C(=O)" |
| ], |
| [ |
| "Cc1cc(nc(n", |
| "1)C" |
| ], |
| [ |
| "CC", |
| "O\n" |
| ], |
| [ |
| "3CC", |
| "OC" |
| ], |
| [ |
| "c1n", |
| "c2ccccc2" |
| ], |
| [ |
| "OCC(=O)N", |
| "C" |
| ], |
| [ |
| "C[C@H](C(=O)N", |
| "C" |
| ], |
| [ |
| "CCNC(=O)", |
| "[C@H](C)" |
| ], |
| [ |
| "s", |
| "1\n" |
| ], |
| [ |
| "c1", |
| "c(" |
| ], |
| [ |
| "c1", |
| "[nH]" |
| ], |
| [ |
| "C(=O)N", |
| ")" |
| ], |
| [ |
| "[NH2+]", |
| "C[C@H](C" |
| ], |
| [ |
| "CC", |
| "OC\n" |
| ], |
| [ |
| "OC", |
| "(C)C\n" |
| ], |
| [ |
| "c1ccccc1)", |
| "[NH3+]\n" |
| ], |
| [ |
| "C", |
| "N" |
| ], |
| [ |
| "[NH2+]", |
| "[C@H](C)C" |
| ], |
| [ |
| "NC(=O)C", |
| "[NH2+]C" |
| ], |
| [ |
| "c1nc(n", |
| "o1)" |
| ], |
| [ |
| "N", |
| "(=O)" |
| ], |
| [ |
| "c1ccc(cc1)", |
| "OC)" |
| ], |
| [ |
| "c1nn", |
| "cn1C" |
| ], |
| [ |
| "(C)", |
| "(C)C" |
| ], |
| [ |
| "c1cco", |
| "c1" |
| ], |
| [ |
| ")", |
| "[C@H](C)" |
| ], |
| [ |
| "C[C@@H]", |
| "2CCCO2\n" |
| ], |
| [ |
| "NC(=O)N", |
| "CCC" |
| ], |
| [ |
| "NC(=O)CCC", |
| "[NH3+]\n" |
| ], |
| [ |
| ")", |
| "[C@@H](C)" |
| ], |
| [ |
| "2CCC", |
| "=CC2\n" |
| ], |
| [ |
| "1", |
| "=O\n" |
| ], |
| [ |
| "[NH2+]C", |
| "1)" |
| ], |
| [ |
| "c1ccc(cc1)", |
| "OCC" |
| ], |
| [ |
| "c1ccccc1)", |
| "C(=O)" |
| ], |
| [ |
| "O)", |
| "C(=O)N" |
| ], |
| [ |
| "(C", |
| "1CC1)" |
| ], |
| [ |
| "C(=O)NC", |
| "2CC" |
| ], |
| [ |
| "SCC", |
| "2\n" |
| ], |
| [ |
| "Cc1cs", |
| "c(n1)C" |
| ], |
| [ |
| "3", |
| ")C" |
| ], |
| [ |
| "1)", |
| "O\n" |
| ], |
| [ |
| "[NH2+]CC", |
| "OCCO\n" |
| ], |
| [ |
| "Br", |
| "\n" |
| ], |
| [ |
| "c2", |
| ")N\n" |
| ], |
| [ |
| "[C@@H](C", |
| "2)O\n" |
| ], |
| [ |
| "CC", |
| "2CC2\n" |
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| [ |
| "OCC", |
| "N1C(=O)" |
| ], |
| [ |
| "C[C@@H](C", |
| "NC(=O)" |
| ], |
| [ |
| "C[C@@H](", |
| "c1ccccn1)" |
| ], |
| [ |
| "[NH+](C", |
| "1)C" |
| ], |
| [ |
| "C[C@H](C(=O)N", |
| ")" |
| ], |
| [ |
| "Cc1ncc", |
| "(s1)C" |
| ], |
| [ |
| "c1cc(c(", |
| "c(c1)" |
| ], |
| [ |
| "c2cc", |
| "cs2\n" |
| ], |
| [ |
| "C[C@H](C", |
| "NC(=O)" |
| ], |
| [ |
| "c2", |
| "[nH]" |
| ], |
| [ |
| "[NH3+]", |
| ")Cl\n" |
| ], |
| [ |
| "[C@H](C", |
| "2)[NH3+]\n" |
| ], |
| [ |
| "[C@H](C", |
| "2)C[NH3+]\n" |
| ], |
| [ |
| "l", |
| ")C(=O)N" |
| ], |
| [ |
| "[NH2+]", |
| "[C@@H]2CC" |
| ], |
| [ |
| "CC(C)", |
| "CC(=O)N" |
| ], |
| [ |
| "c2ccccc2", |
| "n1\n" |
| ], |
| [ |
| "CO", |
| "c1ccc(cc1" |
| ], |
| [ |
| "C[C@H](", |
| "c1ccccn1)" |
| ], |
| [ |
| "CC", |
| "S(=O)(=O)" |
| ], |
| [ |
| "CCC", |
| "(C)C)" |
| ], |
| [ |
| "C[C@H]", |
| "1CC" |
| ], |
| [ |
| "CC(C)", |
| "N(CC" |
| ], |
| [ |
| "Cc1c(cc", |
| "o1)" |
| ], |
| [ |
| "1CC[NH2+]CC", |
| "1\n" |
| ], |
| [ |
| "C[C@@H]", |
| "2C\n" |
| ], |
| [ |
| "N(CC", |
| "O1)" |
| ], |
| [ |
| "C(=O)NC", |
| "(C)C\n" |
| ], |
| [ |
| "Cc1c(c(on1)C", |
| ")C" |
| ], |
| [ |
| "C(=O)", |
| "OCC\n" |
| ], |
| [ |
| "[NH2+]C", |
| "1)C(=O)" |
| ], |
| [ |
| "Cc1ccc(", |
| "s1)C" |
| ], |
| [ |
| "c1cccc2", |
| "c1" |
| ], |
| [ |
| "3", |
| ")O\n" |
| ], |
| [ |
| "O", |
| "[C@@H](C" |
| ], |
| [ |
| "c2ccccc2", |
| ")[NH3+]\n" |
| ], |
| [ |
| "NC(=O)c2cc", |
| "(" |
| ], |
| [ |
| "O)", |
| "OC\n" |
| ], |
| [ |
| "(C", |
| "2)" |
| ], |
| [ |
| "[C@H]", |
| "2CCCO2\n" |
| ], |
| [ |
| "C(=O)N", |
| "1CCC" |
| ], |
| [ |
| "[NH2+]", |
| "3\n" |
| ], |
| [ |
| "CC(C)", |
| "CC" |
| ], |
| [ |
| "CC(C)", |
| "(C)C\n" |
| ], |
| [ |
| "NC(=O)N", |
| "2CCC" |
| ], |
| [ |
| "nn", |
| "1C" |
| ], |
| [ |
| "[NH+](CC", |
| "O)" |
| ], |
| [ |
| "CCN(CC", |
| ")C(=O)" |
| ], |
| [ |
| "NC(=O)", |
| "C[C@H]" |
| ], |
| [ |
| "OCC", |
| "O" |
| ], |
| [ |
| "c2ccc(cc", |
| "2)F\n" |
| ], |
| [ |
| "N1CC", |
| "[NH+](CC1)C" |
| ], |
| [ |
| "C(=O)OC)", |
| "[NH2+]C" |
| ], |
| [ |
| "Cc1nc(", |
| "on1)C" |
| ], |
| [ |
| "n(n1)C", |
| ")" |
| ], |
| [ |
| ")C", |
| "2CC2\n" |
| ], |
| [ |
| "2)", |
| "OC\n" |
| ], |
| [ |
| "O)C", |
| "2CC2\n" |
| ], |
| [ |
| "c1cc(cn", |
| "c1)C" |
| ], |
| [ |
| "C", |
| "1C" |
| ], |
| [ |
| "[C@H]", |
| "3" |
| ], |
| [ |
| "[NH2+]", |
| "C[C@@H]1CCC" |
| ], |
| [ |
| "c2cc", |
| "c(o" |
| ], |
| [ |
| "NC(=O)N", |
| "2CC" |
| ], |
| [ |
| "cs", |
| "1)" |
| ], |
| [ |
| "nc(n", |
| "1)" |
| ], |
| [ |
| "CCOC(=O)", |
| "[C@H](C)" |
| ], |
| [ |
| "c1cs", |
| "c(n1)" |
| ], |
| [ |
| "[NH3+])C", |
| "(C)C\n" |
| ], |
| [ |
| "2CCC", |
| "=C" |
| ], |
| [ |
| "[C@@H]2", |
| "C(=O)[O-]\n" |
| ], |
| [ |
| "=", |
| "N" |
| ], |
| [ |
| "CCC", |
| "(C)(C)" |
| ], |
| [ |
| "[NH+]", |
| "1" |
| ], |
| [ |
| "c3", |
| "c(c2)" |
| ], |
| [ |
| "c1ccc(cc1", |
| "F)F\n" |
| ], |
| [ |
| "c1nn", |
| "c(s1)" |
| ], |
| [ |
| "Cc1c(c(n", |
| "[nH]1)C" |
| ], |
| [ |
| "(C", |
| "2CC" |
| ], |
| [ |
| "1CC", |
| "(=O)" |
| ], |
| [ |
| "c1ccc(cc1)C", |
| "l\n" |
| ], |
| [ |
| "c1ccc(c(c1)", |
| "F)" |
| ], |
| [ |
| "CCNC(=O)", |
| "[C@@H](C)" |
| ], |
| [ |
| "CCOC(=O)", |
| "CC" |
| ], |
| [ |
| "c1cc(ncc", |
| "1" |
| ], |
| [ |
| "3", |
| ")[NH3+]\n" |
| ], |
| [ |
| "=", |
| "CO" |
| ], |
| [ |
| "n", |
| "c1)C" |
| ], |
| [ |
| "c1ccccc1", |
| "OC)" |
| ], |
| [ |
| "CCCC", |
| "2\n" |
| ], |
| [ |
| "C[C@@H](C", |
| "(C)C)" |
| ], |
| [ |
| "C[C@H](CC(=O)", |
| "[O-])" |
| ], |
| [ |
| "#", |
| "N)" |
| ], |
| [ |
| "CCCC", |
| "C(=O)[O-]\n" |
| ], |
| [ |
| "C[C@H](C", |
| "(C)C)" |
| ], |
| [ |
| "/C=C", |
| "(" |
| ], |
| [ |
| "N(", |
| "CCC" |
| ], |
| [ |
| "2", |
| "=O)" |
| ], |
| [ |
| "C", |
| "/C=C" |
| ], |
| [ |
| "n", |
| "c1\n" |
| ], |
| [ |
| "C[C@H](C", |
| "O)" |
| ], |
| [ |
| "Cn1", |
| "c(cc" |
| ], |
| [ |
| "CC", |
| "CCC" |
| ], |
| [ |
| "C[C@H]", |
| "2C\n" |
| ], |
| [ |
| "CCO", |
| "c1ccc(cc1)" |
| ], |
| [ |
| "C[C@@H](C", |
| "O)" |
| ], |
| [ |
| "Cc1ccc(", |
| "s1)" |
| ], |
| [ |
| "c1cnn(c1)C", |
| ")" |
| ], |
| [ |
| "2CC", |
| "2)O\n" |
| ], |
| [ |
| "[NH+]", |
| "1CCC(CC1)C" |
| ], |
| [ |
| "CCCC", |
| "CC(=O)N" |
| ], |
| [ |
| "1)C(=O)", |
| "OC\n" |
| ], |
| [ |
| "c2ncc", |
| "cn2\n" |
| ], |
| [ |
| "Cc1cc(nc(n", |
| "1)" |
| ], |
| [ |
| "c(", |
| "o1)" |
| ], |
| [ |
| "NC(=O)", |
| "[C@H](C" |
| ], |
| [ |
| "[NH2+]", |
| "CCCC" |
| ], |
| [ |
| "[NH+]", |
| "(" |
| ], |
| [ |
| "NC(=O)c2cc", |
| "c(cc" |
| ], |
| [ |
| "CC[C@H]", |
| "1CCC" |
| ], |
| [ |
| "C[C@H](CC(=O)", |
| "N" |
| ], |
| [ |
| "CC", |
| "(F)(F)F\n" |
| ], |
| [ |
| "CCC", |
| "2)" |
| ], |
| [ |
| "(C)", |
| "O\n" |
| ], |
| [ |
| "c1ccc(cc1)C", |
| "\n" |
| ], |
| [ |
| "c2)", |
| "F\n" |
| ], |
| [ |
| "CCOC(=O)", |
| "[C@@H](C)" |
| ], |
| [ |
| "1CCN(CC", |
| "1)" |
| ], |
| [ |
| "cc", |
| "2\n" |
| ], |
| [ |
| "CC(C)", |
| "NC(=O)N" |
| ], |
| [ |
| "c1c(cc", |
| "(" |
| ], |
| [ |
| "C[C@@H](CC(=O)", |
| "[O-])" |
| ], |
| [ |
| "[NH2+]", |
| "C[C@H]1CCC" |
| ], |
| [ |
| "NC(=O)C", |
| "[NH3+]\n" |
| ], |
| [ |
| "Cc1ccc(", |
| "o1)C" |
| ], |
| [ |
| "Cc1ccc(cc1", |
| "F)" |
| ], |
| [ |
| "(=O)", |
| "[O-])" |
| ], |
| [ |
| "C(=O)N", |
| "(CC" |
| ], |
| [ |
| "CCC", |
| "O" |
| ], |
| [ |
| "CCC", |
| "1)" |
| ], |
| [ |
| "c(n", |
| "1C" |
| ], |
| [ |
| "[C@@H](C", |
| "2)C" |
| ], |
| [ |
| "c1cccc(c1)", |
| "O)" |
| ], |
| [ |
| "n1cc", |
| "cn1\n" |
| ], |
| [ |
| "n1cc", |
| "nc1\n" |
| ], |
| [ |
| "c2cco", |
| "c2\n" |
| ], |
| [ |
| "n", |
| "o" |
| ], |
| [ |
| "CO", |
| "CC(=O)N" |
| ], |
| [ |
| "2", |
| "ccccc2" |
| ], |
| [ |
| "l", |
| ")O\n" |
| ], |
| [ |
| "CC", |
| "C(=O)NC" |
| ], |
| [ |
| "1)C", |
| "\n" |
| ], |
| [ |
| "Cc1", |
| "nc(n" |
| ], |
| [ |
| "N", |
| "1CCCC" |
| ], |
| [ |
| ")C", |
| ")" |
| ], |
| [ |
| "c2", |
| "c3" |
| ], |
| [ |
| "c1cc(", |
| "c(cc1C" |
| ], |
| [ |
| "CC(C)", |
| "(C(=O)N" |
| ], |
| [ |
| "C[C@@H](", |
| "c1cccnc1)" |
| ], |
| [ |
| "NC(=O)C", |
| "(C)C\n" |
| ], |
| [ |
| "c2ccccc2", |
| "F\n" |
| ], |
| [ |
| "(C)C)", |
| "O\n" |
| ], |
| [ |
| "C[C@H](", |
| "c1cccnc1)" |
| ], |
| [ |
| "c1ccc2c(c1)", |
| "cc(" |
| ], |
| [ |
| "[C@@H]2", |
| "O\n" |
| ], |
| [ |
| "(C)(C)", |
| "[NH3+]\n" |
| ], |
| [ |
| "C[C@@H]1CCCC", |
| "[C@@H]1" |
| ], |
| [ |
| "C[C@@H]1CCCC", |
| "[C@H]1" |
| ], |
| [ |
| "C[C@@H](CC(=O)", |
| "N" |
| ], |
| [ |
| "Cc1ccc(cc1C", |
| ")" |
| ], |
| [ |
| "3CCCC", |
| "3\n" |
| ], |
| [ |
| "C", |
| ")C\n" |
| ], |
| [ |
| "CC", |
| "[C@@H]1CCC" |
| ], |
| [ |
| "C(=O)", |
| "OC" |
| ], |
| [ |
| "[NH2+]", |
| "[C@H]2CC" |
| ], |
| [ |
| "OCC", |
| "(F)(F)F\n" |
| ], |
| [ |
| "CCCC", |
| "NC(=O)N" |
| ], |
| [ |
| "(C)C", |
| ")C\n" |
| ], |
| [ |
| "C[C@@H]", |
| "2CCC[NH2+]2\n" |
| ], |
| [ |
| "CC(=O)", |
| "OCC\n" |
| ], |
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| [ |
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| [ |
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| [ |
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| [ |
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| [ |
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| "[NH+]1CCC(CC1)" |
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| [ |
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| [ |
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| [ |
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| [ |
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| [ |
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| "O" |
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| [ |
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| [ |
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| [ |
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| "(C)C)" |
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| [ |
| "CC", |
| "/C=C(" |
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| [ |
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| [ |
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| [ |
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| "C(=O)N" |
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| [ |
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| "CC(=O)[O-]\n" |
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| "O\n" |
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| [ |
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| "2)C(=O)[O-]\n" |
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| [ |
| "NC(=O)[C@@H](C)", |
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| "c1C" |
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| [ |
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| "n[nH]" |
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| [ |
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| "c1ccccc1)" |
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| [ |
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| "O)C" |
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| [ |
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| [ |
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| "S" |
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| [ |
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| "[C@@H](" |
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| [ |
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| [ |
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| [ |
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| [ |
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| "3\n" |
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| "[C@H](" |
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| [ |
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| [ |
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| [ |
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| [ |
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| [ |
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| "1)C(=O)N" |
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| "O\n" |
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| "n1cc" |
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| [ |
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| [ |
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| [ |
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| [ |
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| [ |
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| "[NH2+]2\n" |
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| [ |
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| [ |
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| "S(=O)(=O)C\n" |
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| [ |
| "c2cccc(c2", |
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| ], |
| [ |
| "C", |
| "=" |
| ], |
| [ |
| "N", |
| "(C)C" |
| ], |
| [ |
| "l", |
| ")N" |
| ], |
| [ |
| "C[C@@H]", |
| "2CCOC2\n" |
| ], |
| [ |
| "NC(=O)C", |
| "[NH2+]C\n" |
| ], |
| [ |
| "CC(C)", |
| "[NH2+]CC" |
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| [ |
| "NC(=O)N", |
| "(C)CC" |
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| [ |
| "CCO", |
| "NC(=O)" |
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| [ |
| "C[C@@H](", |
| "C(=O)OC)" |
| ], |
| [ |
| "CCN(CC", |
| ")C(=O)C" |
| ], |
| [ |
| "Cc1cc(n", |
| "cn1)" |
| ], |
| [ |
| "[NH+](C)C)", |
| "O\n" |
| ], |
| [ |
| "1CC[NH+](CC", |
| "1)" |
| ], |
| [ |
| "(C2CC", |
| "2)C3CC3\n" |
| ], |
| [ |
| "N", |
| "C[C@H]" |
| ], |
| [ |
| "c(n", |
| "2)" |
| ], |
| [ |
| "[NH+](CC", |
| "O1)" |
| ], |
| [ |
| "c1ccccc1)", |
| "O\n" |
| ], |
| [ |
| "c1cs", |
| "c(n1)C" |
| ], |
| [ |
| "c2cccc(c2", |
| ")N\n" |
| ], |
| [ |
| "Cc1cc(nc(n1)C", |
| ")N" |
| ], |
| [ |
| "(=", |
| "C" |
| ], |
| [ |
| "CC(C)", |
| "CCOCC" |
| ], |
| [ |
| "c1ccc(cc1)", |
| "[C@H](C" |
| ], |
| [ |
| "CCCC", |
| "OC(=O)C" |
| ], |
| [ |
| "CO", |
| "c1ccccc1C" |
| ], |
| [ |
| "C[C@@H]1C", |
| "OCC" |
| ], |
| [ |
| "c2cc(", |
| "ccn" |
| ], |
| [ |
| "c[nH]", |
| "c2" |
| ], |
| [ |
| "Cc1cn", |
| "c(" |
| ], |
| [ |
| "(C)(C)", |
| "C(=O)[O-]\n" |
| ], |
| [ |
| "(C", |
| "1CC" |
| ], |
| [ |
| "c2", |
| ")C\n" |
| ], |
| [ |
| "c2cc", |
| "c(c(" |
| ], |
| [ |
| "CCCC", |
| "CC[NH3+]\n" |
| ], |
| [ |
| "c2ccccc2", |
| "OC\n" |
| ], |
| [ |
| "C[C@@H](C", |
| "N(C1)C(=O)" |
| ], |
| [ |
| "=C", |
| "OCCO2\n" |
| ], |
| [ |
| "n(", |
| "n1)" |
| ], |
| [ |
| "CC[C@H](C)", |
| "[C@H](C)" |
| ], |
| [ |
| "1CCCCC", |
| "1)" |
| ], |
| [ |
| "c2cccc(c2)", |
| "O\n" |
| ], |
| [ |
| "1CC[NH+](CC", |
| "1)CC" |
| ], |
| [ |
| "c1cc([nH]", |
| "c1)" |
| ], |
| [ |
| "C/C=C", |
| "/C=C/C(=O)N" |
| ], |
| [ |
| ")", |
| "C(=O)NC" |
| ], |
| [ |
| "N", |
| "c1" |
| ], |
| [ |
| "CC", |
| "c1ccccc1" |
| ], |
| [ |
| "c1ccc(", |
| "nc1)C" |
| ], |
| [ |
| "F)", |
| "[NH3+]\n" |
| ], |
| [ |
| "c1ccc(cc1)", |
| "[C@@H](C" |
| ], |
| [ |
| "3CC", |
| "OCC" |
| ], |
| [ |
| "CC[C@H](C)", |
| "[C@@H](C)" |
| ], |
| [ |
| "[C@@H]1CCC", |
| "O1\n" |
| ], |
| [ |
| "C[C@@H](CC", |
| "(C)C)" |
| ], |
| [ |
| "c(=O)[nH]", |
| "c2\n" |
| ], |
| [ |
| "C", |
| "[C@@]" |
| ], |
| [ |
| "c", |
| "(=S)" |
| ], |
| [ |
| "cc", |
| "c1=O)" |
| ], |
| [ |
| "NC(=O)C", |
| "(C)(C)C\n" |
| ], |
| [ |
| "c1cccn", |
| "1C" |
| ], |
| [ |
| "CC[C@@H](C", |
| "O)NC(=O)" |
| ], |
| [ |
| "Cc1ccs", |
| "c1C" |
| ], |
| [ |
| "Cc1nc(n", |
| "o1)C" |
| ], |
| [ |
| "C", |
| "[C@]" |
| ], |
| [ |
| "N", |
| "2CCCC2\n" |
| ], |
| [ |
| "2CC", |
| "2)C\n" |
| ], |
| [ |
| "2CC", |
| "2)[NH3+]\n" |
| ], |
| [ |
| "c2cc", |
| "c(cn" |
| ], |
| [ |
| "2CCC", |
| "=CO" |
| ], |
| [ |
| "c1ccc(cc1)", |
| "CC" |
| ], |
| [ |
| "[NH2+]CC", |
| "C(=O)N\n" |
| ], |
| [ |
| "C[C@@H](", |
| "c1cccs1)" |
| ], |
| [ |
| "C[C@H](", |
| "C(=O)OC)" |
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| [ |
| "n(", |
| "c(=O)" |
| ], |
| [ |
| "c(=O)", |
| "[nH]n2\n" |
| ], |
| [ |
| "CC[C@H](C", |
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| [ |
| "c1c(n", |
| "cs1)C" |
| ], |
| [ |
| "c2cccc(c2)", |
| "OC\n" |
| ], |
| [ |
| "c1cc2c(cc1", |
| "C(=O)N" |
| ], |
| [ |
| "C[C@@H](C)", |
| "[NH3+]\n" |
| ], |
| [ |
| "Cc1c(n", |
| "(" |
| ], |
| [ |
| "CC", |
| "NC(=S)N" |
| ], |
| [ |
| "C(=O)N", |
| "(C)CC" |
| ], |
| [ |
| "[NH2+]", |
| "C[C@H](" |
| ], |
| [ |
| "CC(=O)N", |
| "C\n" |
| ], |
| [ |
| "C(=O)[O-])", |
| "F\n" |
| ], |
| [ |
| "NC(=O)CC", |
| "[NH2+]C\n" |
| ], |
| [ |
| "Cc1cc(", |
| "c(" |
| ], |
| [ |
| "c1cc(cc(c1)", |
| "O)" |
| ], |
| [ |
| "3CCC", |
| "[NH2+]3\n" |
| ], |
| [ |
| "[NH2+]C[C@@H]", |
| "2CCCO2\n" |
| ], |
| [ |
| "[C@H]2C", |
| "[NH3+]\n" |
| ], |
| [ |
| "C1", |
| "C[C@H](C" |
| ], |
| [ |
| "Cn1", |
| "cn" |
| ], |
| [ |
| "1CCN(CC", |
| "1)C(=O)C" |
| ], |
| [ |
| "Cc1c(s", |
| "c(n1)C" |
| ], |
| [ |
| "CCC[C@@](C)", |
| "(C(=O)[O-])" |
| ], |
| [ |
| "C[C@@H]1C[C@@H]1", |
| "C(=O)N" |
| ], |
| [ |
| "C[C@@H]1C[C@H]1", |
| "C(=O)N" |
| ], |
| [ |
| "N", |
| "C[C@@H]" |
| ], |
| [ |
| "c1cc", |
| "n2cc(" |
| ], |
| [ |
| "c2", |
| "c(s" |
| ], |
| [ |
| "CCC", |
| "N(CCC" |
| ], |
| [ |
| "[NH2+]C", |
| "3\n" |
| ], |
| [ |
| "c3", |
| "nn" |
| ], |
| [ |
| "2CCC=CO", |
| "2\n" |
| ], |
| [ |
| "CCC", |
| "OC\n" |
| ], |
| [ |
| "[C@@H](C", |
| "2)CO\n" |
| ], |
| [ |
| "c1cn", |
| "c(" |
| ], |
| [ |
| "[NH2+]CC(=O)N", |
| "C\n" |
| ], |
| [ |
| "[C@@H](C)C", |
| "O\n" |
| ], |
| [ |
| "C[C@H](CC", |
| "(C)C)" |
| ], |
| [ |
| "Cc1nn", |
| "c(s1)" |
| ], |
| [ |
| "CCC[C@](C)", |
| "(C(=O)[O-])" |
| ], |
| [ |
| "c1cc(c(c(c1)", |
| "F)" |
| ], |
| [ |
| "CC", |
| "c1cccc(c1)" |
| ], |
| [ |
| "2CC", |
| "2)F\n" |
| ], |
| [ |
| "C[C@H]", |
| "3" |
| ], |
| [ |
| "c1ccc(cc1)", |
| "O\n" |
| ], |
| [ |
| "CCO", |
| "CCC" |
| ], |
| [ |
| "c1cccc(c1)", |
| "O\n" |
| ], |
| [ |
| "C[C@H](", |
| "c1cccs1)" |
| ], |
| [ |
| "NC", |
| "1=O\n" |
| ], |
| [ |
| "[C@@H](", |
| "O1)C" |
| ], |
| [ |
| "c2cc(", |
| "no" |
| ], |
| [ |
| "Cc1nc(", |
| "cs1)" |
| ], |
| [ |
| "[NH2+]C[C@H]", |
| "2CCCO2\n" |
| ], |
| [ |
| "[C@@H]2CC", |
| "(=O)[O-]\n" |
| ], |
| [ |
| "Cc1c(s", |
| "c(n1)" |
| ], |
| [ |
| "NC(=O)[C@@H]2", |
| "C[C@@H]2C(=O)[O-]\n" |
| ], |
| [ |
| "(C)C)C", |
| "O\n" |
| ], |
| [ |
| "c2cccc(n", |
| "2)N\n" |
| ], |
| [ |
| "Cc1c(o", |
| "c(n1)C" |
| ], |
| [ |
| "C", |
| "1CCCC" |
| ], |
| [ |
| "C", |
| "N1CC" |
| ], |
| [ |
| "s", |
| "n2\n" |
| ], |
| [ |
| "CC", |
| "[NH2+]CCC" |
| ], |
| [ |
| "CC", |
| "[C@@H](c1ccccc1)" |
| ], |
| [ |
| "c1", |
| "c(cn" |
| ], |
| [ |
| ")C", |
| "(C)C\n" |
| ], |
| [ |
| "CCC", |
| "[NH+](C" |
| ], |
| [ |
| "c1cc(", |
| "nc(c1)" |
| ], |
| [ |
| "NC(=O)C", |
| "[NH2+]C2CC2\n" |
| ], |
| [ |
| "[C@@H](C)", |
| "C(=O)N" |
| ], |
| [ |
| "NC(=O)CC", |
| "(F)(F)F\n" |
| ], |
| [ |
| "C(=O)NCC", |
| "CC(=O)[O-]\n" |
| ], |
| [ |
| "NC(=O)[C@H]", |
| "2C" |
| ], |
| [ |
| "C[C@H]1C", |
| "OCC" |
| ], |
| [ |
| "3CCC", |
| "3\n" |
| ], |
| [ |
| "c2nn", |
| "cs2\n" |
| ], |
| [ |
| "c1cco", |
| "c1\n" |
| ], |
| [ |
| "C", |
| "[NH+](C)C" |
| ], |
| [ |
| "CC", |
| "c1cc(" |
| ], |
| [ |
| "[NH2+]", |
| "[C@H](" |
| ], |
| [ |
| "C[C@H]", |
| "2CCOC2\n" |
| ], |
| [ |
| "c2cc", |
| "c3c(c2)" |
| ], |
| [ |
| "1CCC", |
| "[C@H]1" |
| ], |
| [ |
| "NC(=O)C", |
| "OC\n" |
| ], |
| [ |
| "NC(=O)C", |
| "2CCC2\n" |
| ], |
| [ |
| "CC(C)", |
| "CCC(=O)N" |
| ], |
| [ |
| "[C@@H](C)", |
| "C(=O)OC\n" |
| ], |
| [ |
| "CCO", |
| "C(=O)N" |
| ], |
| [ |
| "CCO", |
| "CC(=O)N" |
| ], |
| [ |
| "CO", |
| "c1ccc(cc1)C" |
| ], |
| [ |
| "n2", |
| "C\n" |
| ], |
| [ |
| "C[C@@H](", |
| "c1ccncc1)" |
| ], |
| [ |
| "C[C@H](", |
| "c1ccncc1)" |
| ], |
| [ |
| "c3", |
| "cn" |
| ], |
| [ |
| "NC(=O)[C@@H]", |
| "2CCCO2\n" |
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| [ |
| "C[C@@H]1", |
| "C[C@H](C" |
| ], |
| [ |
| "c1ncc", |
| "(s1)C" |
| ], |
| [ |
| "Cn1cc", |
| "c(n1)" |
| ], |
| [ |
| "2(CCCC", |
| "2)[NH3+]\n" |
| ], |
| [ |
| "CC", |
| "[C@H](c1ccccc1)" |
| ], |
| [ |
| "CC", |
| "c1nc(cs1)C" |
| ], |
| [ |
| "C[C@@H](", |
| "[C@@H]1CCCO1)" |
| ], |
| [ |
| "n1)C", |
| "\n" |
| ], |
| [ |
| "c1ccc2c(c1)", |
| "CC" |
| ], |
| [ |
| "C(=O)NCC", |
| "2CC2\n" |
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| [ |
| "NC(=O)[C@H]", |
| "(CC" |
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| [ |
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| "O)C(=O)" |
| ], |
| [ |
| "c1ccncc", |
| "1)C(=O)" |
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| [ |
| "Cc1c(cn", |
| "[nH]1)" |
| ], |
| [ |
| "C)", |
| "/" |
| ], |
| [ |
| "c3ccn[nH]", |
| "3\n" |
| ], |
| [ |
| "(", |
| "C(=O)OC)" |
| ], |
| [ |
| "\\", |
| "C)/" |
| ], |
| [ |
| "[NH2+]", |
| "[C@@H](" |
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| [ |
| "=C", |
| "1)" |
| ], |
| [ |
| "c1cc(ccc1", |
| "F)F\n" |
| ], |
| [ |
| "c1cc(cc(c1)", |
| "F)C" |
| ], |
| [ |
| "[NH2+][C@@H](C)", |
| "C(=O)NC\n" |
| ], |
| [ |
| "c1ccncc", |
| "1)[NH3+]\n" |
| ], |
| [ |
| "C[C@@H](CC", |
| "OC)" |
| ], |
| [ |
| "c1cc(c(cc1", |
| "F)F)" |
| ], |
| [ |
| "2)CC", |
| "[NH3+]\n" |
| ], |
| [ |
| "S(=O)(=O)C", |
| "1\n" |
| ], |
| [ |
| "[NH+]1CCN(CC", |
| "1)C(=O)" |
| ], |
| [ |
| "c1c(cccc1", |
| "F)F)" |
| ], |
| [ |
| "O", |
| "c2ccccc2\n" |
| ], |
| [ |
| "NC(=O)", |
| "c1cc" |
| ], |
| [ |
| "1CC", |
| "O" |
| ], |
| [ |
| "CC(=O)N", |
| "2CC" |
| ], |
| [ |
| "OCC", |
| "1)" |
| ], |
| [ |
| "c1ccc(cc1)", |
| "N" |
| ], |
| [ |
| "[C@@H](C", |
| "(C)C)C(=O)[O-]\n" |
| ], |
| [ |
| "[C@H](C", |
| "2)C" |
| ], |
| [ |
| "n(", |
| "n2)C\n" |
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| [ |
| "N(C)C(=O)", |
| "CC" |
| ], |
| [ |
| "NC(=O)[C@H]", |
| "2CCCO2\n" |
| ], |
| [ |
| "NC(=O)[C@H]", |
| "2CCC[NH2+]2\n" |
| ], |
| [ |
| "[NH2+]CC(=O)N", |
| "(C)C\n" |
| ], |
| [ |
| "NC(=O)NCC", |
| "2CC2\n" |
| ], |
| [ |
| "C(=O)CC", |
| "2\n" |
| ], |
| [ |
| "c(=O)[nH]", |
| "2\n" |
| ], |
| [ |
| "[NH2+]CC(=O)NC", |
| "2CC2\n" |
| ], |
| [ |
| "CC/C=C(", |
| "\\C)/" |
| ], |
| [ |
| "C", |
| "c1ccoc1" |
| ], |
| [ |
| "[NH2+]C", |
| "1CC" |
| ], |
| [ |
| "c(n", |
| "2)C" |
| ], |
| [ |
| "[NH2+]CC", |
| "C(=O)N(C)C\n" |
| ], |
| [ |
| "c1cn", |
| "c(nc1)" |
| ], |
| [ |
| "[nH]n", |
| "1\n" |
| ], |
| [ |
| "c2ccc(cc", |
| "2" |
| ], |
| [ |
| "C[C@@H]1CCC", |
| "[C@H](" |
| ], |
| [ |
| "C1CC", |
| "N(" |
| ], |
| [ |
| "[nH+]", |
| "c2" |
| ], |
| [ |
| "[nH+]", |
| "c(c2" |
| ], |
| [ |
| "N2CC", |
| "[NH2+]CC2\n" |
| ], |
| [ |
| "Cc1ccc(cc1", |
| "O)" |
| ], |
| [ |
| "Cc1c(cc", |
| "(" |
| ], |
| [ |
| "N)", |
| "F\n" |
| ], |
| [ |
| "CCC(CC)", |
| "(C" |
| ], |
| [ |
| "[NH2+]C2CC", |
| "OCC2\n" |
| ], |
| [ |
| "C[NH2+]CC", |
| "C(=O)N" |
| ], |
| [ |
| "2CCC(CC", |
| "2)[NH3+]\n" |
| ], |
| [ |
| "Cc1ccc(n1C", |
| ")C(=O)N" |
| ], |
| [ |
| "3", |
| "(C2)" |
| ], |
| [ |
| "CCC", |
| "[NH+](CC" |
| ], |
| [ |
| "(C)", |
| "(C)C)[NH3+]\n" |
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| [ |
| "c1ccc(cc1", |
| "OC)" |
| ], |
| [ |
| "NC(=O)NCC", |
| "C(=O)[O-]\n" |
| ], |
| [ |
| "[C@H]2CC", |
| "(=O)[O-]\n" |
| ], |
| [ |
| "CCCN(CC", |
| "(=O)" |
| ], |
| [ |
| "CC(=O)NC", |
| "2CC2\n" |
| ], |
| [ |
| "[NH+]1CCN(CC", |
| "1)" |
| ], |
| [ |
| "Cc1cc(c(o1)C", |
| ")C(=O)N" |
| ], |
| [ |
| "n2c(n1)", |
| "ncn" |
| ], |
| [ |
| "F", |
| ")Cl\n" |
| ], |
| [ |
| "O)", |
| "C(=O)C" |
| ], |
| [ |
| "CCC", |
| "[C@@H](C(=O)[O-])" |
| ], |
| [ |
| "NC(=O)N", |
| "(C)C" |
| ], |
| [ |
| "c(n", |
| "2)N" |
| ], |
| [ |
| "N(CC", |
| "(O1)" |
| ], |
| [ |
| "CCCC", |
| "NC(=O)" |
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| [ |
| "c2ccccc2", |
| "N\n" |
| ], |
| [ |
| "C[C@@H](C", |
| "O)NC(=O)" |
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| [ |
| "(CC)", |
| "CC\n" |
| ], |
| [ |
| "NC(=O)[C@@H]2", |
| "C[C@H]2" |
| ], |
| [ |
| "2CCC(CC", |
| "2)O\n" |
| ], |
| [ |
| "c1ccc(o1)C", |
| "\n" |
| ], |
| [ |
| "C[C@H]1C[C@@H]1", |
| "C(=O)N" |
| ], |
| [ |
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| "1=O)" |
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| [ |
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| [ |
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| [ |
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| [ |
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| "CCC" |
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| [ |
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| [ |
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| [ |
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| [ |
| "c1cc2", |
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| [ |
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| [ |
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| [ |
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| [ |
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| [ |
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| "CC(=O)[O-]\n" |
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| [ |
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| [ |
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| [ |
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| [ |
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| "[NH2+]CC" |
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| [ |
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| [ |
| "Cc1cccc(c1C", |
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| [ |
| "c1ccc(o1)C", |
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| ], |
| [ |
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| "NC(=O)CC" |
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| [ |
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| [ |
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| [ |
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| ], |
| [ |
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| "2CC2\n" |
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| ], |
| [ |
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| "[NH2+]C" |
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| "2CC2)" |
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| [ |
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| [ |
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| [ |
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| [ |
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| [ |
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| [ |
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| [ |
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| [ |
| "C", |
| "[NH+](CCC" |
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| [ |
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| [ |
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| [ |
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| [ |
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| [ |
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| [ |
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| [ |
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| "c2\n" |
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| [ |
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| "[nH+]1\n" |
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| [ |
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| [ |
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| [ |
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| [ |
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| [ |
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| [ |
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| "[C@@H](" |
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| [ |
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| [ |
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| [ |
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| [ |
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| "cn" |
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| "cn1)C" |
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| [ |
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| [ |
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| "on" |
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| [ |
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| [ |
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| "S" |
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| [ |
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| [ |
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| [ |
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| "[C@@H]1CC" |
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| [ |
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| [ |
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| [ |
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| ], |
| [ |
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| [ |
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| "co" |
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| [ |
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| [ |
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| [ |
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| [ |
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| "2" |
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| [ |
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| [ |
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| "c2c(c1)" |
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| [ |
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| "[C@H]1CCCO1)" |
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| [ |
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| [ |
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| [ |
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| [ |
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| ], |
| [ |
| "c2)", |
| "O\n" |
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| [ |
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| "N(C" |
| ], |
| [ |
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| "CCO" |
| ], |
| [ |
| "c2cccn", |
| "2C\n" |
| ], |
| [ |
| "CC[NH+](CC", |
| "O)" |
| ], |
| [ |
| "[NH2+]C[C@@H]", |
| "2COCCO2\n" |
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| [ |
| "C1", |
| "C[C@@H](C" |
| ], |
| [ |
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| "C(=O)N" |
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| [ |
| "n2cn", |
| "n" |
| ], |
| [ |
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| "(C)C)" |
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| [ |
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| ], |
| [ |
| "c2ccc(n", |
| "c2)N\n" |
| ], |
| [ |
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| "cc1" |
| ], |
| [ |
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| "2\n" |
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| [ |
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| "OCC(=O)N" |
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| [ |
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| "N(C)C(=O)" |
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| [ |
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| "(C)C)[NH3+]\n" |
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| [ |
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| "O)" |
| ], |
| [ |
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| "C(=O)N\n" |
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| [ |
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| "C(=O)NC\n" |
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| [ |
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| "n1)" |
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| [ |
| "C(=O)NC", |
| "2\n" |
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| [ |
| "CCN(CC", |
| ")C" |
| ], |
| [ |
| "Cc1ccc(cc1)", |
| "[C@H](C)" |
| ], |
| [ |
| "SC", |
| ")[NH3+]\n" |
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| [ |
| "OC(=O)", |
| "C\n" |
| ], |
| [ |
| "c1nc(", |
| "[nH]" |
| ], |
| [ |
| "c2nn", |
| "c(s" |
| ], |
| [ |
| "c1ccccn1)", |
| "[NH3+]\n" |
| ], |
| [ |
| "Cc1nn", |
| "c(o1)" |
| ], |
| [ |
| "Cc1c(c(on1)C", |
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| [ |
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| [ |
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| [ |
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| "[C@@H](C" |
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| [ |
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| [ |
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| "c[nH]" |
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| [ |
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| ")C" |
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| [ |
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| "1)" |
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| [ |
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| "n[nH]1)" |
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| [ |
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| "[C@@H](C1)" |
| ], |
| [ |
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| "OCC(=O)N" |
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| [ |
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| [ |
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| "[NH2+]C2CC2\n" |
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| [ |
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| "C(=O)C" |
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| [ |
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| "\n" |
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| [ |
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| "NC(=O)" |
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| [ |
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| "NC(=O)" |
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| [ |
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| "C(=O)[O-]\n" |
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| "OCC" |
| ], |
| [ |
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| ], |
| [ |
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| [ |
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| ], |
| [ |
| "NC(=O)[C@@H]2", |
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| ], |
| [ |
| "NC(=O)[C@H]2", |
| "C[C@@H]2C(=O)[O-]\n" |
| ], |
| [ |
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| ], |
| [ |
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| ], |
| [ |
| "Cc1[nH]", |
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| ], |
| [ |
| "c1cccn1C", |
| "\n" |
| ], |
| [ |
| "(", |
| "n" |
| ], |
| [ |
| "c1cc", |
| "[nH+]" |
| ], |
| [ |
| "[C@H]", |
| "2CCC[NH2+]2\n" |
| ], |
| [ |
| "CCC", |
| "N(C" |
| ], |
| [ |
| "NC(=O)", |
| "c1ccccc1\n" |
| ], |
| [ |
| "NC(=O)", |
| "OC(C)(C)C\n" |
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| [ |
| "NC(=O)", |
| "C[C@@H](C)[NH3+]\n" |
| ], |
| [ |
| "[NH2+]", |
| "[C@@H](CC" |
| ], |
| [ |
| "C[C@H]", |
| "2CCC[NH2+]2\n" |
| ], |
| [ |
| "F)", |
| "O\n" |
| ], |
| [ |
| "c2cccc", |
| "n2" |
| ], |
| [ |
| "CCO", |
| "c1cccc(c1)C" |
| ], |
| [ |
| "CO", |
| "NC(=O)" |
| ], |
| [ |
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| "C" |
| ], |
| [ |
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| "n[nH]1)" |
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| [ |
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| ], |
| [ |
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| ], |
| [ |
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| "[C@@H](C(=O)N" |
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| [ |
| "Cc1ccc(cc1)", |
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| [ |
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| "OC" |
| ], |
| [ |
| "Cc1cn", |
| "n(c1)" |
| ], |
| [ |
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| "3\n" |
| ], |
| [ |
| "c2[nH]n", |
| "cn" |
| ], |
| [ |
| "nc1", |
| "S" |
| ], |
| [ |
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| "[C@@H]1" |
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| [ |
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| ], |
| [ |
| "NC(=O)c2cccn", |
| "c2\n" |
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| [ |
| "Cc1cc(c(", |
| "c(c1)C" |
| ], |
| [ |
| "c3nn", |
| "nn3" |
| ], |
| [ |
| "3", |
| "(CC" |
| ], |
| [ |
| "C", |
| "c1cccn" |
| ], |
| [ |
| "c2", |
| "c1cn" |
| ], |
| [ |
| "NC(=O)", |
| "c2ccccc2\n" |
| ], |
| [ |
| "OC", |
| "[C@@H]2O\n" |
| ], |
| [ |
| "2CCC", |
| "[NH2+]" |
| ], |
| [ |
| "OCC", |
| "O3\n" |
| ], |
| [ |
| "[NH+](CC", |
| "(=O)[O-]" |
| ], |
| [ |
| "N(C", |
| "1)C" |
| ], |
| [ |
| "C[C@H](C", |
| "[NH3+])C(=O)N" |
| ], |
| [ |
| "S(=O)(=O)", |
| "CC" |
| ], |
| [ |
| "c1ccccc1)", |
| "C(=O)C" |
| ], |
| [ |
| "[C@H](", |
| "C(=O)OC)" |
| ], |
| [ |
| "NC(=O)c2cc", |
| "nc(" |
| ], |
| [ |
| "NC(=O)c2cc", |
| "co2\n" |
| ], |
| [ |
| "CC[C@@H](C)", |
| "N(CC" |
| ], |
| [ |
| "CC[C@@H](C)", |
| "[C@H](C(=O)N" |
| ], |
| [ |
| "C[C@@H]1C", |
| "c2ccccc2" |
| ], |
| [ |
| "c1cs", |
| "cn1)" |
| ], |
| [ |
| "[NH2+]C[C@H]", |
| "2COCCO2\n" |
| ], |
| [ |
| "3)", |
| "ncn2\n" |
| ], |
| [ |
| "CC[NH2+]C", |
| "2CC2\n" |
| ], |
| [ |
| "C(=O)[O-])C", |
| "2CC2\n" |
| ], |
| [ |
| "Cc1ncc", |
| "n1CC" |
| ], |
| [ |
| "(F)(F)F)", |
| "[NH3+]\n" |
| ], |
| [ |
| "CC[C@@H](C(=O)[O-])", |
| "NC(=O)" |
| ], |
| [ |
| "1CC[NH+](CC1)C", |
| ")" |
| ], |
| [ |
| "2(CCCC", |
| "2)C[NH3+]\n" |
| ], |
| [ |
| "[NH2+][C@H]", |
| "2CCCC" |
| ], |
| [ |
| "(CC(=O)[O-])C", |
| "2CC2\n" |
| ], |
| [ |
| "NC(=O)C2", |
| "=COCCO2\n" |
| ], |
| [ |
| ")", |
| "CC(=O)[O-]\n" |
| ], |
| [ |
| "S", |
| "[C@H](C)C(=O)[O-]\n" |
| ], |
| [ |
| "NC(=O)C", |
| "1CCCC1\n" |
| ], |
| [ |
| "Cc1", |
| "c2cc(" |
| ], |
| [ |
| "C[C@@H](", |
| "c1cnn(c1)C)" |
| ], |
| [ |
| "S(=O)(=O)", |
| "N\n" |
| ], |
| [ |
| "c1cc(ccc1", |
| "F)" |
| ], |
| [ |
| "c1cn", |
| "[nH]" |
| ], |
| [ |
| "NC(=O)[C@@H]", |
| "1" |
| ], |
| [ |
| "CC(C)(C)", |
| "CC(=O)N" |
| ], |
| [ |
| "c1cc2", |
| "c(" |
| ], |
| [ |
| "c1nn", |
| "c(o1)" |
| ], |
| [ |
| "CN(C", |
| "1CC1)C(=O)" |
| ], |
| [ |
| "C[C@H]1C", |
| "c2ccccc2" |
| ], |
| [ |
| "c2cccc(c2", |
| ")C" |
| ], |
| [ |
| "c2ccc(n", |
| "c2)OC\n" |
| ], |
| [ |
| "(F)(F)F)", |
| "C(=O)" |
| ], |
| [ |
| "CC[C@H](C(=O)[O-])", |
| "NC(=O)" |
| ], |
| [ |
| "CCCCN(CC", |
| ")C(=O)" |
| ], |
| [ |
| "c2ccc(o", |
| "2)C" |
| ], |
| [ |
| "(=O)[O-])", |
| "C(=O)C" |
| ], |
| [ |
| "l", |
| ")Cl\n" |
| ], |
| [ |
| "n", |
| "(=O)" |
| ], |
| [ |
| "CC", |
| "S(=O)(=O)N" |
| ], |
| [ |
| "[NH2+]", |
| "[C@@H]2C" |
| ], |
| [ |
| "CC(=O)", |
| "O" |
| ], |
| [ |
| "[NH2+]C", |
| "c2[nH]ncn2\n" |
| ], |
| [ |
| "1CCC", |
| "[C@@H]1" |
| ], |
| [ |
| "CC(C)", |
| "OC(=O)C" |
| ], |
| [ |
| "[C@@H](C)", |
| "[NH3+]\n" |
| ], |
| [ |
| "n2", |
| "c(c(" |
| ], |
| [ |
| "C[C@@H](", |
| "CCC(C)C)" |
| ], |
| [ |
| "NC(=O)c2cc", |
| "ncc" |
| ], |
| [ |
| "CC(C)(C)", |
| "NC(=O)" |
| ], |
| [ |
| "c1cc(cc(c1)", |
| "O)C" |
| ], |
| [ |
| "Cc1ccccc1", |
| "CC(=O)N" |
| ], |
| [ |
| "3CCC", |
| "[NH2+]C3\n" |
| ], |
| [ |
| "NC(=O)c2cn", |
| "ns2\n" |
| ], |
| [ |
| "C[C@@H](C)", |
| "O\n" |
| ], |
| [ |
| "CCC(CC", |
| ")C" |
| ], |
| [ |
| "Cc1c(c(n(n1)C)C", |
| ")C" |
| ], |
| [ |
| "cn[nH]", |
| "2\n" |
| ], |
| [ |
| "c[nH]c2", |
| "=O\n" |
| ], |
| [ |
| "C1CCCC", |
| "(CC1)" |
| ], |
| [ |
| "=", |
| "[NH+]" |
| ], |
| [ |
| "n", |
| "1)C(=O)" |
| ], |
| [ |
| "CC", |
| "n1cc" |
| ], |
| [ |
| ")C", |
| ")[NH3+]\n" |
| ], |
| [ |
| "[NH2+]", |
| "[C@H]2CCC" |
| ], |
| [ |
| "(CC", |
| "O)C2CC2\n" |
| ], |
| [ |
| "C[C@@H]", |
| "2CCC=C2\n" |
| ], |
| [ |
| "NC(=O)C", |
| "2(CC2)C(=O)[O-]\n" |
| ], |
| [ |
| "CC(C)", |
| "[C@@H](C(=O)[O-])" |
| ], |
| [ |
| "[C@H](C)", |
| "[NH3+]\n" |
| ], |
| [ |
| "CCCC", |
| "O\n" |
| ], |
| [ |
| "CCCC", |
| "[C@H](C(=O)[O-])" |
| ], |
| [ |
| "[NH2+]CC", |
| "n2cccn2\n" |
| ], |
| [ |
| "C[C@@H](C", |
| "[NH3+])C(=O)N" |
| ], |
| [ |
| "C[C@H](", |
| "CCC(C)C)" |
| ], |
| [ |
| "Cc1cc(", |
| "n(n1)" |
| ], |
| [ |
| "CC(C)C", |
| "[C@H](C(=O)N" |
| ], |
| [ |
| "/C=C/", |
| "C(=O)N2CCC" |
| ], |
| [ |
| "c2ccc(cc", |
| "2)C(=O)[O-]\n" |
| ], |
| [ |
| "[nH+]", |
| "c(c2)" |
| ], |
| [ |
| "Cc1ccc(c(c1)", |
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| ], |
| [ |
| "Cc1c(n(", |
| "c(=S)" |
| ], |
| [ |
| "Cc1c(cc(", |
| "o1)C" |
| ], |
| [ |
| ")", |
| "c1ccccc1\n" |
| ], |
| [ |
| "3", |
| ")C\n" |
| ], |
| [ |
| "O", |
| "c2ccccc2" |
| ], |
| [ |
| "CC", |
| "c1ccc(" |
| ], |
| [ |
| "1CC", |
| "CCO1\n" |
| ], |
| [ |
| "NC(=O)C", |
| "[NH2+]CC" |
| ], |
| [ |
| "c1ccc(cc1)", |
| "C(=O)[O-]\n" |
| ], |
| [ |
| "NC(=O)N", |
| "CC(=O)[O-]\n" |
| ], |
| [ |
| "c2cccc", |
| "n" |
| ], |
| [ |
| "c1cc(cc", |
| "[nH+]1)" |
| ], |
| [ |
| "c1)C", |
| "\n" |
| ], |
| [ |
| "n1", |
| "c(cc" |
| ], |
| [ |
| "[NH+](CC", |
| "1)CC" |
| ], |
| [ |
| "c3", |
| "c[nH]n" |
| ], |
| [ |
| "Cc1ccccc1", |
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| ], |
| [ |
| "(=S", |
| ")N" |
| ], |
| [ |
| "Cc1ccc(cc1)", |
| "CC(=O)N" |
| ], |
| [ |
| "[C@@H]1CCC", |
| "[NH2+]C1)" |
| ], |
| [ |
| "C1CC", |
| "1" |
| ], |
| [ |
| "[NH2+]CCC", |
| "S(=O)(=O)C\n" |
| ], |
| [ |
| "[NH2+][C@H](C)", |
| "C(=O)[O-]\n" |
| ], |
| [ |
| "[C@H]1CCC", |
| "[NH2+]C1)" |
| ], |
| [ |
| "CC[NH+](CC", |
| ")C" |
| ], |
| [ |
| "1CCCCC", |
| "1)C(=O)" |
| ], |
| [ |
| "c1ccccc1C", |
| "l)" |
| ], |
| [ |
| "c1cccnc1)", |
| "[NH3+]\n" |
| ], |
| [ |
| "[NH+]2CCCC", |
| "2)O\n" |
| ], |
| [ |
| "CC[C@@H]1C", |
| "N(CCO1)C(=O)" |
| ], |
| [ |
| "CC[C@H]1C", |
| "N(CCO1)C(=O)" |
| ], |
| [ |
| "c1cc(ncc", |
| "1C" |
| ], |
| [ |
| "Cc1c(c(n(n1)C)C", |
| ")" |
| ], |
| [ |
| "c1ccc2c(c1)cc(", |
| "o" |
| ], |
| [ |
| "n2c(n1)ncn", |
| "2)N" |
| ], |
| [ |
| "c1c(cc(cc1", |
| "F)F)" |
| ], |
| [ |
| "1", |
| "(CCC" |
| ], |
| [ |
| "C", |
| "c1cc" |
| ], |
| [ |
| "N", |
| "c2ncccn2\n" |
| ], |
| [ |
| "cc", |
| "[nH+]" |
| ], |
| [ |
| "CCC", |
| "1CCC(CC1)" |
| ], |
| [ |
| "[n", |
| "-]" |
| ], |
| [ |
| "NC(=O)C", |
| "SC" |
| ], |
| [ |
| "CCCC", |
| "[NH3+]\n" |
| ], |
| [ |
| "[NH2+]CC", |
| "O" |
| ], |
| [ |
| "[NH2+]CC", |
| "CC(=O)[O-]\n" |
| ], |
| [ |
| "[NH2+]CC", |
| "2)C\n" |
| ], |
| [ |
| "=C", |
| "1)C" |
| ], |
| [ |
| "C[C@H](", |
| "c1cnn(c1)C)" |
| ], |
| [ |
| "S(=O)", |
| "CC" |
| ], |
| [ |
| "S(=O)(=O)", |
| "NCC" |
| ], |
| [ |
| "c1cc(ccc1", |
| "OC)" |
| ], |
| [ |
| "/C", |
| "(=C" |
| ], |
| [ |
| "c1ccc2c(c1)", |
| "CCN" |
| ], |
| [ |
| "Cc1ccccc1", |
| "[C@@H](C)" |
| ], |
| [ |
| "c(=O)", |
| "n(" |
| ], |
| [ |
| "C1CC", |
| "CCC1\n" |
| ], |
| [ |
| "[nH+]", |
| "cc(" |
| ], |
| [ |
| "c2nn", |
| "c(o" |
| ], |
| [ |
| "C[C@H](CC", |
| "[NH+](C)C)" |
| ], |
| [ |
| "c1c(n", |
| "(" |
| ], |
| [ |
| "C(=O)[O-])C", |
| "(C)(C)C\n" |
| ], |
| [ |
| "NC(=O)c2cn", |
| "sn2\n" |
| ], |
| [ |
| "ccc2", |
| "=O\n" |
| ], |
| [ |
| "NC(=O)[C@H]2", |
| "C[C@H]2C(=O)[O-]\n" |
| ], |
| [ |
| "c1ccc2c(c1)C", |
| "[C@@H](" |
| ], |
| [ |
| "2CC[NH+](C", |
| "2)C3CC3\n" |
| ], |
| [ |
| "CCC(CC)(C", |
| "[NH3+])C(=O)N" |
| ], |
| [ |
| "=[NH+]", |
| "CCS" |
| ], |
| [ |
| "CC", |
| "C(=O)NCC" |
| ], |
| [ |
| "[C@@H]", |
| "2CCOC2=O\n" |
| ], |
| [ |
| "[C@H]", |
| "2C\n" |
| ], |
| [ |
| "CCC", |
| "NC(=S)N" |
| ], |
| [ |
| "OC", |
| "O3\n" |
| ], |
| [ |
| "NC(=O)C", |
| "2CCCC2\n" |
| ], |
| [ |
| "NC(=O)N", |
| "1CCC" |
| ], |
| [ |
| "n1", |
| "c(=O)" |
| ], |
| [ |
| "C[C@H](", |
| "c1ccc(cc1)F)" |
| ], |
| [ |
| "NC(=O)CC", |
| "CCC[NH3+]\n" |
| ], |
| [ |
| "n(", |
| "c1C" |
| ], |
| [ |
| "c1ccc2c(c1)", |
| "cc" |
| ], |
| [ |
| "c1C", |
| ")C(=O)N" |
| ], |
| [ |
| "C1CC", |
| "1C" |
| ], |
| [ |
| "c1cccs", |
| "1)[NH3+]\n" |
| ], |
| [ |
| "[C@@H]1CC", |
| "(=O)[O-]\n" |
| ], |
| [ |
| "[NH3+])", |
| "OC\n" |
| ], |
| [ |
| "[NH3+])", |
| "C(=O)NC" |
| ], |
| [ |
| "[C@H]1CC", |
| "(=O)[O-]\n" |
| ], |
| [ |
| "[C@H]1", |
| "C(=O)[O-]\n" |
| ], |
| [ |
| "NC(=S)N", |
| "C\n" |
| ], |
| [ |
| "[C@@H]2CC", |
| "[NH2+]C2\n" |
| ], |
| [ |
| "C[C@@H](CC", |
| "[NH+](C)C)" |
| ], |
| [ |
| "CCN(C", |
| "1CC1)C(=O)" |
| ], |
| [ |
| "[C@H]2CC", |
| "[NH2+]C2\n" |
| ], |
| [ |
| "c1n", |
| "c(cc" |
| ], |
| [ |
| "NC(=O)[C@@H]2", |
| "C[C@H]2C(=O)[O-]\n" |
| ], |
| [ |
| "COC", |
| "c1ccccc1" |
| ], |
| [ |
| "[NH2+]C[C@@H](C", |
| "OCC" |
| ], |
| [ |
| "c1cc(cc(c1)C", |
| "l)" |
| ], |
| [ |
| "(CC(=O)[O-])C", |
| "(C)C\n" |
| ], |
| [ |
| "Cn1c(cc", |
| "n1)" |
| ], |
| [ |
| "c2cccnc2", |
| "OC\n" |
| ], |
| [ |
| "c2ccc(cn", |
| "2)C(=O)[O-]\n" |
| ], |
| [ |
| "c2c3c(n", |
| "c[nH]" |
| ], |
| [ |
| "[NH+]([C@@H](C", |
| "O1)C" |
| ], |
| [ |
| "=", |
| "NC(=O)CC" |
| ], |
| [ |
| "CC", |
| "c1ccs" |
| ], |
| [ |
| "c2", |
| ")Cl\n" |
| ], |
| [ |
| "NC(=O)", |
| "C[C@@H]2CCC[NH2+]2\n" |
| ], |
| [ |
| "c2cc", |
| "nn2C\n" |
| ], |
| [ |
| "1CC", |
| "OCC1\n" |
| ], |
| [ |
| "CC(=O)", |
| "c1cccc(c1)" |
| ], |
| [ |
| "[NH3+]", |
| ")O\n" |
| ], |
| [ |
| "CCCC", |
| "[C@H](CC" |
| ], |
| [ |
| "c2ccccc2", |
| ")C(=O)[O-]\n" |
| ], |
| [ |
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| "2)CO\n" |
| ], |
| [ |
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| "OC)C" |
| ], |
| [ |
| "N(C", |
| "2)C3CC3\n" |
| ], |
| [ |
| "CO", |
| "C(=O)N" |
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| [ |
| "C(=O)NC", |
| "c2ccn[nH]2\n" |
| ], |
| [ |
| "NC", |
| "2CC" |
| ], |
| [ |
| "c1ccc2c(c1)", |
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| ], |
| [ |
| "C(=O)NCC", |
| "\n" |
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| [ |
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| [ |
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| [ |
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| [ |
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| [ |
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| [ |
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| "2\n" |
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| [ |
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| [ |
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| [ |
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| [ |
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| [ |
| "cn", |
| "[nH]c2" |
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| [ |
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| ], |
| [ |
| "CCCC", |
| "[C@@H](CC" |
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| [ |
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| [ |
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| [ |
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| [ |
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| "c2cccc" |
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| [ |
| "NC(=O)[C@@H]", |
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| [ |
| "c1ccc(c(c1)", |
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| ], |
| [ |
| "c1cc(cc(c1)", |
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| [ |
| "[C@@H]1CCC", |
| "[NH2+]C1\n" |
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| [ |
| "CC[C@H]", |
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| [ |
| "CCOCC", |
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| [ |
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| [ |
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| "1)" |
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| [ |
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| "C(=O)[O-]\n" |
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| [ |
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| [ |
| "n1cn", |
| "cn1\n" |
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| [ |
| "Cn1cn", |
| "nc1C" |
| ], |
| [ |
| "c3nnnn3", |
| "n2\n" |
| ], |
| [ |
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| ], |
| [ |
| "l", |
| ")[NH3+]\n" |
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| [ |
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| ")O\n" |
| ], |
| [ |
| "CCC", |
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| [ |
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| "c1ccc(cc1)" |
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| [ |
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| "c1ccc(cc1)" |
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| [ |
| "NC(=O)C", |
| "OC" |
| ], |
| [ |
| "[NH2+]CC", |
| "n2ccnc2\n" |
| ], |
| [ |
| "CO", |
| "c1cc(ccc1" |
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| [ |
| "/C", |
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| [ |
| "NC(=O)c2cc", |
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| [ |
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| [ |
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| [ |
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| "[C@@H](C2)[NH3+]\n" |
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| [ |
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| [ |
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| "C(=O)" |
| ], |
| [ |
| "CCCN(CC", |
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| [ |
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| [ |
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| [ |
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| [ |
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| [ |
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| [ |
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| [ |
| "c1co", |
| "cc1" |
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| [ |
| "NC(=O)[C@@H](C", |
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| [ |
| "c2cc(ccn", |
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| [ |
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| "=O\n" |
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| [ |
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| [ |
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| "[NH+]1CCC(CC1)C" |
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| [ |
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| [ |
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| "NC(=O)[C@H](C)" |
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| [ |
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| ], |
| [ |
| "[NH2+]C", |
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| "[NH2+]C", |
| "c2ccncc2\n" |
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| [ |
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| [ |
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| [ |
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| [ |
| "[NH2+]CC", |
| "OCCOC\n" |
| ], |
| [ |
| "n2", |
| "c(cc" |
| ], |
| [ |
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| [ |
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| [ |
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| [ |
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| [ |
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| [ |
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| "CCC2\n" |
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| [ |
| "[NH+]2CC", |
| "[C@@H](C2)C[NH3+]\n" |
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| [ |
| "N1CC", |
| "OCC1\n" |
| ], |
| [ |
| "Cc1ccc(cc1", |
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| ], |
| [ |
| "c2cccc(c2)", |
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| [ |
| "[C@H]1C", |
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| [ |
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| [ |
| "2CCC(CC", |
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| [ |
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| "O\n" |
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| [ |
| "c1ccc2c(c1)C", |
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| ], |
| [ |
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| [ |
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| [ |
| "c2c3c(nc[nH]", |
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| [ |
| "3", |
| "[C@@H]2CCCC3\n" |
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| [ |
| "C", |
| "[NH+]1CCCC" |
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| [ |
| "N", |
| "3CCC" |
| ], |
| [ |
| "O", |
| "CC(=O)[O-]\n" |
| ], |
| [ |
| "c1", |
| "c(c(" |
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| [ |
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| [ |
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| [ |
| "c2cc", |
| "n(n2)C\n" |
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| [ |
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| [ |
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| [ |
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| [ |
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| [ |
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| [ |
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| [ |
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| [ |
| "N(C)", |
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| [ |
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| ], |
| [ |
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| [ |
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| "c(c1)" |
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| [ |
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| [ |
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| "[C@@H]1C" |
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| [ |
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| ], |
| [ |
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| [ |
| "Cc1cccc(c1)", |
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| [ |
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| [ |
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| [ |
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| [ |
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| [ |
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| [ |
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| [ |
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| [ |
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| "[nH]n" |
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| [ |
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| [ |
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| [ |
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| [ |
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| [ |
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| [ |
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| [ |
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| "2CCC[NH2+]2\n" |
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| [ |
| "c1ccc(nn", |
| "1)Cl\n" |
| ], |
| [ |
| "C[C@@]", |
| "(C1CC1)(C(=O)[O-])" |
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| [ |
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| [ |
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| [ |
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| [ |
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| [ |
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| [ |
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| [ |
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| [ |
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| [ |
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| [ |
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| [ |
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| [ |
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| [ |
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| [ |
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| [ |
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| [ |
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| [ |
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| [ |
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| [ |
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| [ |
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| [ |
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| [ |
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| "[C@@H]1C)" |
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| [ |
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| "=O\n" |
| ], |
| [ |
| "Cc1c2cc(", |
| "cnc2" |
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| [ |
| "[NH2+][C@@H]2C", |
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| ], |
| [ |
| "[nH+]c(c2)", |
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| [ |
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| "2\n" |
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| [ |
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| "cnc2" |
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| [ |
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| [ |
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| [ |
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| [ |
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| [ |
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| "S" |
| ], |
| [ |
| "NC(=O)N", |
| "C[C@@H]" |
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| [ |
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| "3" |
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| [ |
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| ")C2CC2\n" |
| ], |
| [ |
| "(C)C)", |
| "C(=O)N" |
| ], |
| [ |
| "[NH+](CC", |
| ")" |
| ], |
| [ |
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| "1)C(=O)N" |
| ], |
| [ |
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| [ |
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| "ncc" |
| ], |
| [ |
| "c2)", |
| "C(=O)[O-]\n" |
| ], |
| [ |
| "C[C@@H]1CCC", |
| "=C1\n" |
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| [ |
| "[NH2+][C@H](C)", |
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| ], |
| [ |
| "Cc1ccc(cc1", |
| "NC(=O)C" |
| ], |
| [ |
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| "(F)(F)F\n" |
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| [ |
| "[NH2+]C[C@H]", |
| "2CCOC2\n" |
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| [ |
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| "c1" |
| ], |
| [ |
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| "O\n" |
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| [ |
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| "cn" |
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| [ |
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| [ |
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| "O\n" |
| ], |
| [ |
| "c1cccc2", |
| "c1nccc2\n" |
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| [ |
| "[C@@H]2CCCC", |
| "NC2=O\n" |
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| [ |
| "c2c(n", |
| "c[nH]" |
| ], |
| [ |
| "[NH2+][C@H]", |
| "2CCOC2=O\n" |
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| [ |
| "c1nc2ccccc2", |
| "o1\n" |
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| [ |
| "CN", |
| "c1ccccc1" |
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| [ |
| "CC[C@@H]1CCC", |
| "N(C1)C(=O)" |
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| [ |
| "n2cccn", |
| "2)O\n" |
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| [ |
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| ], |
| [ |
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| "2)C\n" |
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| [ |
| "n2c(c(", |
| "[nH]c2" |
| ], |
| [ |
| "cc[nH+]", |
| "2)N\n" |
| ], |
| [ |
| "C", |
| "[NH2+]C[C@@H]1CCC" |
| ], |
| [ |
| "C", |
| "[NH2+]C[C@H]1CCC" |
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| [ |
| "n", |
| "2)Cl\n" |
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| [ |
| "CC", |
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| [ |
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| "CCCNC(=O)" |
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| "CCCNC(=O)N" |
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| [ |
| "NC(=O)", |
| "C(=O)[O-]\n" |
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| [ |
| "c1cccc", |
| "n1)C(=O)" |
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| [ |
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| "3CC3\n" |
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| [ |
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| "2\n" |
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| [ |
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| "c2ccccc2" |
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| [ |
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| [ |
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| "2" |
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| [ |
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| "(C)C\n" |
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| [ |
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| "1C" |
| ], |
| [ |
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| "1" |
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| [ |
| "[NH+]1CC", |
| "O" |
| ], |
| [ |
| "C[C@@H]1C", |
| "[NH+](C" |
| ], |
| [ |
| "C[C@H]1CCC", |
| "=C1\n" |
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| [ |
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| "CCO1\n" |
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| [ |
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| [ |
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| [ |
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| [ |
| "Cc1c(s", |
| "cn1)C(=O)N" |
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| [ |
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| [ |
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| "O\n" |
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| [ |
| "C[C@@H](c1ccccc1)", |
| "O\n" |
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| [ |
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| "NC(=O)" |
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| [ |
| "c1cccc(c1", |
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| [ |
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| "O\n" |
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| [ |
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| [ |
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| [ |
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| "1)C2CC2\n" |
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| [ |
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| [ |
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| [ |
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| "1CCC(CC1)C" |
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| [ |
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| "1CCN(CC1)C(=O)" |
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| [ |
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| [ |
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| [ |
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| [ |
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| [ |
| "CCC", |
| "O)" |
| ], |
| [ |
| "NC(=O)", |
| "c2ccccc2O\n" |
| ], |
| [ |
| "c1ccc(", |
| "cn1)C(=O)N" |
| ], |
| [ |
| "OC", |
| "[C@H](C" |
| ], |
| [ |
| "2CC", |
| "CCO" |
| ], |
| [ |
| "[NH2+]C", |
| "c2csnn2\n" |
| ], |
| [ |
| "[nH]", |
| "c(=O)" |
| ], |
| [ |
| "NC(=O)N", |
| "C[C@H]" |
| ], |
| [ |
| "CCCC", |
| "[C@@H](C(=O)[O-])" |
| ], |
| [ |
| "[NH2+]CC", |
| "NC(=O)C(C)C\n" |
| ], |
| [ |
| "c1cccc(c1)", |
| "C(=O)N" |
| ], |
| [ |
| "CO", |
| "CCCNC(=O)" |
| ], |
| [ |
| "C[C@@H](C", |
| "NC(=O)C" |
| ], |
| [ |
| "C[C@@H](C", |
| "NC(=O)N" |
| ], |
| [ |
| "C[C@H](C", |
| "NC(=O)C" |
| ], |
| [ |
| "C[C@H](C", |
| "NC(=O)N" |
| ], |
| [ |
| "2C", |
| ")C\n" |
| ], |
| [ |
| "c1ccc(cc1)C", |
| "[NH3+]\n" |
| ], |
| [ |
| "NC(=O)[C@@H]", |
| "2COCCO2\n" |
| ], |
| [ |
| "CCN(CC", |
| "[NH3+])C(=O)" |
| ], |
| [ |
| "1CC1)", |
| "O\n" |
| ], |
| [ |
| "C[C@@H](C(=O)N", |
| "CC" |
| ], |
| [ |
| "[NH+]1CC", |
| "CCC1\n" |
| ], |
| [ |
| "CN(CC", |
| "(=O)" |
| ], |
| [ |
| "CN(CC", |
| "(=O)[O-])C(=O)" |
| ], |
| [ |
| "[NH2+][C@H](C)", |
| "C(=O)NC\n" |
| ], |
| [ |
| "c2c1cccc", |
| "2)" |
| ], |
| [ |
| "[NH2+]C[C@@H]", |
| "2CCC=CO2\n" |
| ], |
| [ |
| "C1", |
| "C[C@@H](OC" |
| ], |
| [ |
| "SCC(=O)N", |
| "\n" |
| ], |
| [ |
| "N2CCC", |
| "[NH2+]CC2\n" |
| ], |
| [ |
| "N2CCC", |
| "[C@@H](C2)[NH3+]\n" |
| ], |
| [ |
| "CC(C)(C", |
| "O)" |
| ], |
| [ |
| "c2cnn(c2", |
| "C)C\n" |
| ], |
| [ |
| "Cc1cc(ccc1", |
| "F)C" |
| ], |
| [ |
| "C[C@@H](COC)", |
| "NC(=O)" |
| ], |
| [ |
| "[NH2+]C[C@@H](C", |
| "[NH+](C)C)O\n" |
| ], |
| [ |
| "CCc1", |
| "c(c(" |
| ], |
| [ |
| "Cc1c(cnn1C", |
| ")[C@H](C)" |
| ], |
| [ |
| "Cc1c(cnn1C", |
| ")[C@@H](C)" |
| ], |
| [ |
| "1(CCCC", |
| "1)C(=O)[O-]\n" |
| ], |
| [ |
| "ncn", |
| "2)C\n" |
| ], |
| [ |
| "C[C@@H]1CC", |
| "N(C1)C(=O)" |
| ], |
| [ |
| "#N)", |
| "OC(=O)" |
| ], |
| [ |
| "c1ccc(nc1)C", |
| "l\n" |
| ], |
| [ |
| "n2cnn", |
| "c2\n" |
| ], |
| [ |
| "c3c[nH]n", |
| "c3\n" |
| ], |
| [ |
| "C", |
| "c1ccc2" |
| ], |
| [ |
| "N", |
| "c1ccc(cc1)" |
| ], |
| [ |
| "CC", |
| "[NH+](C)C\n" |
| ], |
| [ |
| "CCC", |
| "NC(=O)[C@@H](C)" |
| ], |
| [ |
| "cn", |
| "2)N" |
| ], |
| [ |
| "OC", |
| "[C@@H](C" |
| ], |
| [ |
| "[NH2+]C", |
| "2)C\n" |
| ], |
| [ |
| "CC(=O)N", |
| "c1cccc(c1)" |
| ] |
| ] |
| } |
| } |
