Mercurial > repos > recetox > filter_compounds
view test-data/output_all_table.smi @ 0:72b687d21f65 draft
"planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/filter_compounds commit 4d2ac914c951166e386a94d8ebb8cb1becfac122"
| author | recetox |
|---|---|
| date | Tue, 22 Mar 2022 16:06:54 +0000 |
| parents | |
| children |
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ClC(Cl)(Cl)C(Cl)(Cl)Cl 354 CC(C)CCCCCCOC(=O)C1C=CC=CC=1C(=O)OCCCCCCC(C)C 355 [Cl-].[Cl-].C[N+]1C=CC(=CC=1)C1C=C[N+](C)=CC=1 356 CC1C=CC(=CC=1)OC 357 CC1=CC=CC(=C1N)[N+]([O-])=O 358 CC1CC=CC=CC=CC=CC(CC2OC(O)(CC(O)C2C(O)=O)CC(O)CC2OC2C=CC(=O)O1)OC1OC(C)C(O)C(N)C1O 359 COC(=O)C1C=CC(O)=CC=1 360 CCCCCCCCCCCCCCC1C(=O)OC1=CCCCCCCCCCCCCCC 361 [Na+].NC(CCC(O)=O)C([O-])=O 362 CC(C)CC(NC(=O)C(NC(=O)C(C)NC(=O)C(N)CC1C=CC=CC=1)C(C)CC)C(O)=O 363 [Na+].[Na+].[O-]P([O-])(=O)OCC1OC(C(O)C1O)N1C=NC2=C1NC=NC2=O 364 CC1=CCC(CC1=O)C(C)=C 365 COC1=CC2C(C=C1)=NC=CC=2CC1CC2CCN1CC2C=C 366 CCCN(CCC)S(=O)(=O)C1C=CC(=CC=1)C(O)=O 367 368 O=C1CCCCCCCCCCCCCCC1 369 CC1C=CC(O)=C(C=1)OCC 370 C1=CC=CC2C=CC=CC=21 371 CC1CCC(CC=1)C(C)CC1CCCC1=O 372 OC(=O)C1=CC2=C(C=C1)N=C1C=CC=CN1C2=O 373 CC1C2CC3CC1CC(C2O)C3=C 374 O=C1CCCOC(=O)CCCCCCCCCC1 375 C=CC1C=CC=CC=1 376 NCCN 377 CCCC(=O)OCCCC 378 CC1OC=CC=1SSCCC 379 380 CCNC1N=C(NC(C)(C)C)N=C(N=1)SC 381 CC(CCl)OC(C)CCl 382 OC(=O)C(O)C(O)C(O)=O 383 NC1C=CC=CC=1C(=O)OCC=CC1C=CC=CC=1 384 CC1=CC(C)=NN1CO 385 CC(C)=CCCC(C)=CCCC(C)=CCO 386 CC(=C)C1CC2(C)C(C)CC(=O)C=C2CC1 387 CC1=C(C=CN=C1CS(=O)C1NC2C=CC=CC=2N=1)OCC(F)(F)F 388 ClCC1CO1 389 CCCC(=O)OCC=C 390 CCC1=CC=C(CC(C)(C)C#N)C=C1 391 O=C1CCCCCCCC=CCCCCCC1 392 OC(CO)C(O)C(O)C(O)CO 393 CC(C)OC1C=C(C=CC=1)NC(=O)C1C=CC=CC=1C(F)(F)F 394 CC(C)NCC(O)COC1=CC=CC2NC3=CC=CC=C3C1=2 395 [Na+].CCCCCCCCCCCCCCCCCC(=O)OC(C)C(=O)OC(C)C([O-])=O 396 CCCC1CC(C)(CCO1)OC(C)=O 397 CCN(CCO)C1=CC(=C(C=C1)NCCO)[N+]([O-])=O 398 [Na+].[Na+].[O-]C1C(Br)=C2OC3C(=CC(Br)=C([O-])C=3Br)C3(OC(=O)C4=C3C(Cl)=C(Cl)C(Cl)=C4Cl)C2=CC=1Br 399 C(OCC1C=CC=CC=1)C1C=CC=CC=1 400 CC(=O)NC1C=CC=CC=1 401 C[Si]1(C)O[Si](C)(C)O[Si](C)(C)O[Si](C)(C)O[Si](C)(C)O1 402 CC1CCC(=O)O1 403 CC1C=CC=CC=1 404 CCN(CCCNC(=O)CN1N=CC(=C1C1C=CC=CC=1)C1C=CC=CC=1)CC 405 CN(C)CCCN1C2=CC=CC=C2SC2C=CC(Cl)=CC1=2 406 407 408 NS(=O)(=O)C1=CC2=C(C=C1Cl)NCNS2(=O)=O 409 CCOP(OC1=C(C=C(C=C1C)C(C)(C)C)C(C)(C)C)OC1=C(C=C(C=C1C)C(C)(C)C)C(C)(C)C 410 CC#N 411 CCOC(=O)C1C=CC(O)=CC=1 412 CC(=O)OCC1=CC=C(C=C1)OC 413 CC(C)(C)C1C=C(CCC(=O)OCCOCCOCCOC(=O)CCC2C=C(C)C(O)=C(C=2)C(C)(C)C)C=C(C)C=1O 414 CC(=O)N(CCN(C(C)=O)C(C)=O)C(C)=O 415 CC(C)C(N)C(O)=O 416 CC(C)C1CCC(CO)CC1 417 CCOP(=S)(OC1C=CC(=CC=1)[N+]([O-])=O)OCC 418 419 [Na+].[Na+].[O-]S(=O)(=O)C1=CC2=C(C=C1)NC(=C1NC3C=CC(=CC=3C1=O)S([O-])(=O)=O)C2=O 420 CCCC(O)=O 421 OC(=O)CC1NC(=O)C(CC2C=CC=CC=2)NC1=O 422 CC1OC(CC(C)O1)OC(C)=O 423 CNC(=O)ON=CC(C)(C)S(C)(=O)=O 424 425 O=CC=O 426 [Na+].[Na+].[Na+].[O-]C(=O)C(O)(CC([O-])=O)CC([O-])=O 427 N#CC(Cl)(Cl)Cl 428 OC(=O)CNCP(O)(O)=O 429 C#CCO 430 CC1C(C)OC(=O)C=1O 431 CC1(C)CCCC(=C)C1C(=O)OC 432 433 434 NC(CC1=CNC2C=CC=CC=21)C(O)=O 435 CC1(C)COC2(CCCC2)OC1C(C)C 436 Cl.Cl.CC1C(N)=CC=CC=1N 437 CCCCCC(O)CC 438 N#CCCC(Br)(CBr)C#N 439 CC1=CC=C(N)C(Cl)=C1O 440 441 CC1(C)CCCC(C)(OC(C)=O)C21CCC(C)O2 442 CC(O)C(C)SC(C)C(C)S 443 COC1C=CC(CC=C)=CC=1 444 Cl.Cl.Cl.Cl.NC1C=CC(=CC=1)N(CC(O)CN(CCO)C1C=CC(N)=CC=1)CCO 445 CNC(=O)ON=C(SC)C(=O)N(C)C 446 447 CC1=CCCC(C)(C)C1C=CC(C)=O 448 O=C1C2CC=CCC2C(=O)N1SC(Cl)(Cl)C(Cl)Cl 449 O=S1(=O)CC=CC1 450 O=C1OCC2C=CC=CC=21 451 CC(CCC1C=CC=CC=1)=CC#N 452 [Na+].CCC(COC(=O)CC(C(=O)OCC(CCCC)CC)S([O-])(=O)=O)CCCC 453 COC(=O)C1C=CC(=CC=1)C(=O)OC 454 CC1(C)C(C1C(=O)OC(C#N)C1C=CC=C(C=1)OC1C=CC=CC=1)C(Br)C(Br)(Br)Br 455 COC1C=CC=CC=1C=O 456 CCCCCC=CC=CC=O 457 [Na+].[Na+].[Na+].[O-]S(=O)(=O)C1=CC2C=CC(O)=C(N=NC3=CC=C(C4C=CC=CC=43)S([O-])(=O)=O)C=2C(=C1)S([O-])(=O)=O 458 CN1C(=O)C2=C(N=CN2C)N(C)C1=O 459 CC(C)CC(NC(=O)C(NC(=O)C(C)NC(=O)C(N)CC1C=CC=CC=1)C(C)CC)C(O)=O 460 CC(C)(C)C1C=C(O)C(O)=CC=1 461 CC(C)CC(=O)CC(C)C 462 CC=CC=CC=O 463 [Cl-].C[N+](C)(CCCCCCCCCC)CCCCCCCCCC 464 465 CCCCNC(=O)N1C(NC(=O)OC)=NC2=CC=CC=C12 466 C=O 467 CC1=CC(=NC(=N1)C(C)C)OP(=S)(OCC)OCC 468 CCOC(=C)C1C(C)(C)CC(=O)CC1(C)C 469 NC(=S)NNC(N)=S 470 CC(=O)OC(C1C=CC=CC=1)C(Cl)(Cl)Cl 471 CCCCCC#CC(=O)OC 472 473 OC(=O)CCl 474 COC1=CC=C2CC3C4C=CC(O)C5OC1=C2C45CCN3C 475 [Na+].CC(O)=O.CC([O-])=O 476 [Na+].[Na+].NC1NC2=C(N=CN2C2OC(COP([O-])([O-])=O)C(O)C2O)C(=O)N=1 477 COC1=CC(=CC=C1OC(=O)C(C)C)C=O 478 C=CCNC1C=CC(N)=CC=1[N+]([O-])=O 479 C1=CC=C2C=CC=C3C2=C1C1=CC=CC=C31 480 CCCCCCCCCCCCCCCCCC(=O)OCCCC 481 482 CCCCCCCCO 483 O=CC=CC1C=CC=CC=1 484 485 CC(C)(C)C1=CC(C)=CC(=C1OP1OCC2(COP(OC3C(=CC(C)=CC=3C(C)(C)C)C(C)(C)C)OC2)CO1)C(C)(C)C 486 OC1=CC2CCNC=2C=C1O 487 CNC1C=C(C=CC=1[N+]([O-])=O)OCCO 488 CC1C(C)(C)C2CCCC3OC(C)(C)CC23C1(C)C 489 NC1N=C(N)C(N)=C(N=1)OS(O)(=O)=O 490 OC(=O)C1C=NC=CC=1 491 CCOC=O 492 OC(=O)CCSCCC(O)=O 493 CC=C1CC2CC1C1CCC(=O)OC12 494 COC1C=C(C=CC=1CNC(=O)C(=O)NCCC1C=CC=CN=1)OC 495 CC(C)=CCCC(C)=CC#N 496 CCC(CN1C(=O)C2C(C3CC2C=C3)C1=O)CCCC 497 CCOC(=O)C=CC1C=CC=CC=1 498 CC(O)C(C)(C)C=CC1CC=C(C)C1(C)C 499 OC(=O)C1CCC(CC1)C(O)=O 500 [O-][N+](=O)C1C=CC=CC=1 501 CCCCCCCCCCCCCCC(C)C1C=C(C)C=C(C)C=1O 502 OCC1C=CC(Cl)=CC=1Cl 503 CC1C=C(C=CC=1SC)OP(=S)(OC)OC 504 505 COP(N)(=O)SC 506 CC1C(=C(O)C=C2C=1C(=O)C1C(C2=O)=C(O)C(O)=C(C2OC(CO)C(O)C(O)C2O)C=1O)C(O)=O 507 [Cl-].C[N+]1(C)CCCCC1 508 O.O.O.CC1(C)SC2C(NC(=O)C(N)C3C=CC=CC=3)C(=O)N2C1C(O)=O 509 CC(CO)CCCC1C=CC=CC=1 510 COC(CC1C=CC=CC=1)OC 511 CCCCC(CO)CC 512 NCCCCCCCCCCC(O)=O 513 COC(=O)C(CC1C=CC=CC=1)NC(=O)C(N)CC(O)=O 514 CCCCCCCCCCCCCCCCCCOC(=O)CCC1C=C(C(O)=C(C=1)C(C)(C)C)C(C)(C)C 515 CCCCCCCCOC(=O)C1C=CC=CC=1C(=O)OCCCCCCCC 516 CCCCSP(=O)(SCCCC)SCCCC 517 518 NC1=CC=CC=C1C(O)=O 519 [Na+].[O-]C(=O)C1C=CC=CC=1 520 O=C1CCC2=CC=CC=C2O1 521 CC1OC(OC2C(OC(CO)C(O)C2O)OC2=CC(O)=C(C(=O)CCC3C=CC(OC)=C(O)C=3)C(O)=C2)C(O)C(O)C1O 522 CC(CCC=C(C)C)C=O 523 524 O=C(OCCOCCOC(=O)C1=CC=CC=C1)C1=CC=CC=C1 525 CCCCCCCCCCCCCCCCO 526 CC1(C)C2CCC1(C)C(=O)C2=CC1C=CC(=CC=1)[N+](C)(C)C.COS([O-])(=O)=O 527 CC(O)(P(O)(O)=O)P(O)(O)=O 528 CC(O)CN(CC(C)O)CC(C)O 529 CC(CCCC(C)(C)O)C=C 530 NC1C=CC(N)=C2C=1C(=O)C1=C(C2=O)C(N)=CC=C1N 531 COP(=O)(NC(C)=O)SC 532 CCOC(=O)COC(=O)C1C=CC=CC=1C(=O)OCC 533 NC1=CC(N)=CC=C1 534 OCCOC1C=CC=CC=1 535 CC1C=CC(=CC=1C)C1OCC2OC(OC(C2O1)C(O)CO)C1=CC(C)=C(C)C=C1 536 COP(=S)(OC)SCN1C(=O)C2=CC=CC=C2C1=O 537 Cl.Cl.NCCNCCNCCN 538 OC1C=CC=C2C=1C=CC=C2O 539 C1=CC=CC=C1OC1C=CC=CC=1 540 [Na+].CN(C)C1C=CC(=CC=1)C(C1C=CC(=CC=1)N(CC1=CC(=CC=C1)S([O-])(=O)=O)CC)=C1C=CC(C=C1)=[N+](CC1=CC(=CC=C1)S([O-])(=O)=O)CC 541 CC1CCC(CC=1)C(C)=C 542 OC1C=CC=CC=1C1C=CC=CC=1 543 OCCC1C=CC=CC=1 544 OCCN(CCO)CCO 545 COC1=CC(CC=C)=CC=C1O 546 CC1=C(C(=O)C2C=CC(=CC=2)OC)C2C=CC=CC=2N1CCN1CCOCC1 547 CC1=CCC(C(=C)CC(C)CO)C1(C)C 548 OC1C=C(C=CC=1O)C(O)=O 549 ClC1C(Cl)=C(Cl)C(Cl)=C(Cl)C=1Cl 550 CCCCCCCCC=CCCCCCCCC(O)=O 551 552 CCCCCCCCCCCCCCCC(=O)OCC(O)C1OC(=O)C(O)=C1O 553 NC1C=C(C=CC=1O)[N+]([O-])=O 554 OCC(O)C(O)C(O)C=O 555 556 CC1=CC(O)=CC=C1 557 CCCCCCCCC=CCCCCCCCCN 558 CC(CC#N)CCC=C(C)C 559 S=C1NC2C=CC=CC=2S1 560 561 562 563 564 565 566 567 568 569 570 571 572 573 574 575 576 577 578 579 580 581 582 583 584 585 586 587 588 589 590 591 592 593 594 595 596 597 598 599 600 601 602 603 604 605 606 607 608 609 610 611 612 613 614 615 616 617 618 619 620 621 622 623 624 625 626 627 628 629 630 631 632 633 634 635 636 637 638 639 640 641 642 643 644 645 646 647 648 649 650 651 652 653 654 655 656 657 658 659 660 661 662 663 664 665 666 667 668 669 670 671 672 673 674 675 676 677 678 679 680 681 682 CN1SC(Cl)=CC1=O.CN1SC=CC1=O 683 684 685 686 687 688 689 690 691 692 693 694 695 696 697 698 699 700 701 702 703 704 705 706 707 708 709 710 711 712 713 714 715 716 717 718 719 720 721 722 723 724 725 726 727 728 729 730 731 732 733 734 735 736 737 738 739 740 741 742 743 744 745 746 747 748 749 750 751 752 753 754 755 756 757 758 759 760 761 762 763 764 765 766 767 768 769 770 771 772 773 774 775 776 777 778 779 780 781 782 783 784 785 786 787 788 789 790 791 792 793 794 795 796 797 798 799 800 801 802 803 804 805 806 807 808 809 810 811 812 813 814 815 816 817 818 819 820 821 822 823 824 825 826 827 828 829 830 831 832 833 834 835 836 837 838 839 840 841 842 843 844 845 846 847 848 849 850 851 852 853 854 855 856 857 858 859 860 861 862 863 864 865 866 867 868 869 870 871 872 873 874 875 876 877 878 879 880 881 882 883 884 885 886 887 888 889 890 891 892 893 894 895 896 897 898 899 900 901 902 903 904 905 906 907 908 909 910 911 912 913 914 915 916 917 918 919 920 921 922 923 924 925 926 927 928 929 930 931 932 933 934 935 936 937 938 939 940 941 942 943 944 945 946 947 948 949 950 951 952 953 954 955 956 957 958 959 960 961 962 963 964 965 966 967 968 969 970 971 972 973 974 975 976 977 978 979 980 981 982 983 984 985 986 987 988 989 990 991 992 993 994 995 996 997 998 999 1000