Mercurial > repos > bgruening > featurestein
comparison test-data/Kinase_inhibs.sdf @ 0:a84113368c6d draft default tip
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
| author | bgruening |
|---|---|
| date | Mon, 27 Jul 2020 15:24:43 +0000 |
| parents | |
| children |
comparison
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| -1:000000000000 | 0:a84113368c6d |
|---|---|
| 1 | |
| 2 SciTegic01171120562D | |
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| 507 > <mr_id> | |
| 508 4347423 | |
| 509 | |
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| 535 -10.4114 5.9543 0.0000 C 0 0 | |
| 536 -11.7053 5.1953 0.0000 C 0 0 | |
| 537 -11.6949 3.6953 0.0000 C 0 0 | |
| 538 -12.7299 3.0882 0.0000 Cl 0 0 | |
| 539 -10.3907 2.9543 0.0000 C 0 0 | |
| 540 -9.0969 3.7133 0.0000 C 0 0 | |
| 541 -10.3803 1.4536 0.0000 C 0 0 | |
| 542 -11.4150 0.8457 0.0000 F 0 0 | |
| 543 -9.3367 0.8611 0.0000 F 0 0 | |
| 544 -10.3714 0.2536 0.0000 F 0 0 | |
| 545 -3.9021 3.7404 0.0000 C 0 0 | |
| 546 -2.6005 2.9949 0.0000 C 0 0 | |
| 547 -1.2990 0.7500 0.0000 C 0 0 | |
| 548 -1.2990 -0.7500 0.0000 C 0 0 | |
| 549 0.0000 -1.5000 0.0000 N 0 0 | |
| 550 1 2 1 0 | |
| 551 2 3 1 0 | |
| 552 3 4 2 0 | |
| 553 3 5 1 0 | |
| 554 5 6 1 0 | |
| 555 6 7 2 0 | |
| 556 7 8 1 0 | |
| 557 8 9 1 0 | |
| 558 9 10 1 0 | |
| 559 10 11 2 0 | |
| 560 11 12 1 0 | |
| 561 12 13 1 0 | |
| 562 13 14 1 0 | |
| 563 14 15 2 0 | |
| 564 14 16 1 0 | |
| 565 16 17 1 0 | |
| 566 17 18 1 0 | |
| 567 18 19 2 0 | |
| 568 19 20 1 0 | |
| 569 20 21 1 0 | |
| 570 20 22 2 0 | |
| 571 22 23 1 0 | |
| 572 17 23 2 0 | |
| 573 22 24 1 0 | |
| 574 24 25 1 0 | |
| 575 24 26 1 0 | |
| 576 24 27 1 0 | |
| 577 12 28 2 0 | |
| 578 28 29 1 0 | |
| 579 9 29 2 0 | |
| 580 7 30 1 0 | |
| 581 30 31 2 0 | |
| 582 31 32 1 0 | |
| 583 5 32 2 0 | |
| 584 M END | |
| 585 > <mr_id> | |
| 586 4255941 | |
| 587 | |
| 588 > <SMI> | |
| 589 CNC(=O)c1cc(Oc2ccc(NC(=O)Nc3ccc(Cl)c(c3)C(F)(F)F)cc2)ccn1 | |
| 590 | |
| 591 $$$$ | |
| 592 | |
| 593 SciTegic01171120562D | |
| 594 | |
| 595 35 42 0 0 1 0 999 V2000 | |
| 596 -1.9455 5.8387 0.0000 C 0 0 | |
| 597 -2.5513 4.8029 0.0000 N 0 0 | |
| 598 -1.8100 3.5000 0.0000 C 0 0 2 0 0 0 | |
| 599 -0.2400 3.5200 0.0000 C 0 0 | |
| 600 0.5000 2.1800 0.0000 C 0 0 1 0 0 0 | |
| 601 -1.0600 2.1800 0.0000 O 0 0 | |
| 602 -1.8300 0.9300 0.0000 C 0 0 1 0 0 0 | |
| 603 -3.0300 0.9300 0.0000 C 0 0 | |
| 604 -2.6500 2.2500 0.0000 C 0 0 2 0 0 0 | |
| 605 -4.1471 2.2892 0.0000 O 0 0 | |
| 606 -4.7748 1.2665 0.0000 C 0 0 | |
| 607 -0.9800 -0.7800 0.0000 N 0 0 | |
| 608 -2.1300 -1.4600 0.0000 C 0 0 | |
| 609 -3.3200 -0.7600 0.0000 C 0 0 | |
| 610 -4.5500 -1.4800 0.0000 C 0 0 | |
| 611 -4.5800 -2.7700 0.0000 C 0 0 | |
| 612 -3.3400 -3.4700 0.0000 C 0 0 | |
| 613 -2.1300 -2.7900 0.0000 C 0 0 | |
| 614 0.2400 -2.7700 0.0000 C 0 0 | |
| 615 1.4300 -3.4700 0.0000 C 0 0 | |
| 616 1.7600 -4.9700 0.0000 C 0 0 | |
| 617 3.2600 -5.0800 0.0000 N 0 0 | |
| 618 3.8500 -3.6300 0.0000 C 0 0 | |
| 619 4.9971 -3.2777 0.0000 O 0 0 | |
| 620 2.6600 -2.7500 0.0000 C 0 0 | |
| 621 2.6800 -1.4600 0.0000 C 0 0 | |
| 622 3.7900 0.5600 0.0000 C 0 0 | |
| 623 4.9600 1.2800 0.0000 C 0 0 | |
| 624 4.9600 2.6300 0.0000 C 0 0 | |
| 625 3.8100 3.2900 0.0000 C 0 0 | |
| 626 2.6400 2.5900 0.0000 C 0 0 | |
| 627 2.6400 1.2400 0.0000 C 0 0 | |
| 628 1.4900 0.5400 0.0000 N 0 0 | |
| 629 1.4500 -0.7600 0.0000 C 0 0 | |
| 630 0.2400 -1.4400 0.0000 C 0 0 | |
| 631 1 2 1 0 | |
| 632 3 2 1 6 | |
| 633 3 4 1 0 | |
| 634 5 4 1 6 | |
| 635 5 6 1 0 | |
| 636 6 7 1 0 | |
| 637 7 8 1 1 | |
| 638 7 9 1 0 | |
| 639 3 9 1 0 | |
| 640 9 10 1 6 | |
| 641 10 11 1 0 | |
| 642 7 12 1 0 | |
| 643 12 13 1 0 | |
| 644 13 14 1 0 | |
| 645 14 15 2 0 | |
| 646 15 16 1 0 | |
| 647 16 17 2 0 | |
| 648 17 18 1 0 | |
| 649 13 18 2 0 | |
| 650 18 19 1 0 | |
| 651 19 20 1 0 | |
| 652 20 21 1 0 | |
| 653 21 22 1 0 | |
| 654 22 23 1 0 | |
| 655 23 24 2 0 | |
| 656 23 25 1 0 | |
| 657 20 25 2 0 | |
| 658 25 26 1 0 | |
| 659 26 27 1 0 | |
| 660 27 28 1 0 | |
| 661 28 29 2 0 | |
| 662 29 30 1 0 | |
| 663 30 31 2 0 | |
| 664 31 32 1 0 | |
| 665 27 32 2 0 | |
| 666 32 33 1 0 | |
| 667 5 33 1 0 | |
| 668 33 34 1 0 | |
| 669 26 34 2 0 | |
| 670 34 35 1 0 | |
| 671 12 35 1 0 | |
| 672 19 35 2 0 | |
| 673 M END | |
| 674 > <mr_id> | |
| 675 66 | |
| 676 | |
| 677 > <SMI> | |
| 678 CN[C@@H]1C[C@H]2O[C@@](C)([C@@H]1OC)n3c4ccccc4c5c6CNC(=O)c6c7c8ccccc8n2c7c35 | |
| 679 | |
| 680 $$$$ | |
| 681 | |
| 682 SciTegic01171120562D | |
| 683 | |
| 684 32 35 0 0 1 0 999 V2000 | |
| 685 7.1381 -2.1568 0.0000 C 0 0 | |
| 686 6.0456 -2.6531 0.0000 C 0 0 | |
| 687 4.7409 -1.9129 0.0000 N 0 0 | |
| 688 3.6552 -2.9294 0.0000 C 0 0 | |
| 689 2.1855 -2.6254 0.0000 C 0 0 | |
| 690 1.7138 -1.2033 0.0000 C 0 0 | |
| 691 2.5889 0.0182 0.0000 C 0 0 | |
| 692 3.7889 0.0269 0.0000 O 0 0 | |
| 693 1.7138 1.2033 0.0000 N 0 0 | |
| 694 0.2917 0.7475 0.0000 C 0 0 | |
| 695 -1.0028 1.5132 0.0000 C 0 0 | |
| 696 -2.3155 0.7475 0.0000 C 0 0 | |
| 697 -2.3155 -0.7475 0.0000 C 0 0 | |
| 698 -3.3560 -1.3452 0.0000 F 0 0 | |
| 699 -1.0028 -1.5132 0.0000 C 0 0 | |
| 700 0.2917 -0.7475 0.0000 C 0 0 | |
| 701 4.2542 -4.2907 0.0000 C 0 0 | |
| 702 3.6559 -5.3308 0.0000 C 0 0 | |
| 703 5.7448 -4.1226 0.0000 C 0 0 | |
| 704 6.7580 -5.2264 0.0000 C 0 0 | |
| 705 6.3978 -6.3710 0.0000 O 0 0 | |
| 706 8.2231 -4.9012 0.0000 N 0 0 | |
| 707 9.2380 -6.0068 0.0000 C 0 0 | |
| 708 10.7032 -5.6816 0.0000 C 0 0 2 0 0 0 | |
| 709 11.0634 -4.5369 0.0000 O 0 0 | |
| 710 11.7181 -6.7872 0.0000 C 0 0 | |
| 711 13.1833 -6.4620 0.0000 N 0 0 | |
| 712 14.1993 -7.5656 0.0000 C 0 0 | |
| 713 15.6630 -7.2376 0.0000 C 0 0 | |
| 714 16.1108 -5.8060 0.0000 O 0 0 | |
| 715 15.0949 -4.7024 0.0000 C 0 0 | |
| 716 13.6312 -5.0304 0.0000 C 0 0 | |
| 717 1 2 1 0 | |
| 718 2 3 1 0 | |
| 719 3 4 1 0 | |
| 720 4 5 1 0 | |
| 721 5 6 2 0 | |
| 722 6 7 1 0 | |
| 723 7 8 2 0 | |
| 724 7 9 1 0 | |
| 725 9 10 1 0 | |
| 726 10 11 1 0 | |
| 727 11 12 2 0 | |
| 728 12 13 1 0 | |
| 729 13 14 1 0 | |
| 730 13 15 2 0 | |
| 731 15 16 1 0 | |
| 732 6 16 1 0 | |
| 733 10 16 2 0 | |
| 734 4 17 2 0 | |
| 735 17 18 1 0 | |
| 736 17 19 1 0 | |
| 737 2 19 2 0 | |
| 738 19 20 1 0 | |
| 739 20 21 2 0 | |
| 740 20 22 1 0 | |
| 741 22 23 1 0 | |
| 742 23 24 1 0 | |
| 743 24 25 1 6 | |
| 744 24 26 1 0 | |
| 745 26 27 1 0 | |
| 746 27 28 1 0 | |
| 747 28 29 1 0 | |
| 748 29 30 1 0 | |
| 749 30 31 1 0 | |
| 750 31 32 1 0 | |
| 751 27 32 1 0 | |
| 752 M END | |
| 753 > <mr_id> | |
| 754 4362206 | |
| 755 | |
| 756 > <SMI> | |
| 757 Cc1[nH]c(/C=C/2\C(=O)Nc3ccc(F)cc23)c(C)c1C(=O)NC[C@H](O)CN4CCOCC4 | |
| 758 | |
| 759 $$$$ | |
| 760 | |
| 761 SciTegic01171120562D | |
| 762 | |
| 763 33 37 0 0 0 0 999 V2000 | |
| 764 2.3383 -1.3500 0.0000 C 0 0 | |
| 765 1.2990 -0.7500 0.0000 N 0 0 | |
| 766 1.2990 0.7500 0.0000 C 0 0 | |
| 767 0.0000 1.5000 0.0000 C 0 0 | |
| 768 -1.2990 0.7500 0.0000 N 0 0 | |
| 769 -1.2990 -0.7500 0.0000 C 0 0 | |
| 770 0.0000 -1.5000 0.0000 C 0 0 | |
| 771 -2.5987 1.5004 0.0000 C 0 0 | |
| 772 -2.6012 3.0004 0.0000 C 0 0 | |
| 773 -3.9015 3.7484 0.0000 C 0 0 | |
| 774 -3.9069 5.2492 0.0000 N 0 0 | |
| 775 -5.2089 5.9957 0.0000 C 0 0 | |
| 776 -5.3543 7.4758 0.0000 C 0 0 | |
| 777 -6.8231 7.7802 0.0000 C 0 0 | |
| 778 -7.3167 8.8740 0.0000 C 0 0 | |
| 779 -7.5665 6.4774 0.0000 N 0 0 | |
| 780 -6.5572 5.3678 0.0000 N 0 0 | |
| 781 -5.1993 2.9963 0.0000 N 0 0 | |
| 782 -5.1969 1.4963 0.0000 C 0 0 | |
| 783 -6.4939 0.7411 0.0000 S 0 0 | |
| 784 -6.4894 -0.7597 0.0000 C 0 0 | |
| 785 -7.7846 -1.5163 0.0000 C 0 0 | |
| 786 -7.7770 -3.0163 0.0000 C 0 0 | |
| 787 -6.4742 -3.7597 0.0000 C 0 0 | |
| 788 -6.4636 -5.2605 0.0000 N 0 0 | |
| 789 -5.1590 -6.0025 0.0000 C 0 0 | |
| 790 -4.1238 -5.3955 0.0000 O 0 0 | |
| 791 -5.1483 -7.5033 0.0000 C 0 0 | |
| 792 -4.3923 -8.7072 0.0000 C 0 0 | |
| 793 -5.8923 -8.7147 0.0000 C 0 0 | |
| 794 -5.1790 -3.0032 0.0000 C 0 0 | |
| 795 -5.1866 -1.5032 0.0000 C 0 0 | |
| 796 -3.8967 0.7484 0.0000 N 0 0 | |
| 797 1 2 1 0 | |
| 798 2 3 1 0 | |
| 799 3 4 1 0 | |
| 800 4 5 1 0 | |
| 801 5 6 1 0 | |
| 802 6 7 1 0 | |
| 803 2 7 1 0 | |
| 804 5 8 1 0 | |
| 805 8 9 1 0 | |
| 806 9 10 2 0 | |
| 807 10 11 1 0 | |
| 808 11 12 1 0 | |
| 809 12 13 2 0 | |
| 810 13 14 1 0 | |
| 811 14 15 1 0 | |
| 812 14 16 2 0 | |
| 813 16 17 1 0 | |
| 814 12 17 1 0 | |
| 815 10 18 1 0 | |
| 816 18 19 2 0 | |
| 817 19 20 1 0 | |
| 818 20 21 1 0 | |
| 819 21 22 1 0 | |
| 820 22 23 2 0 | |
| 821 23 24 1 0 | |
| 822 24 25 1 0 | |
| 823 25 26 1 0 | |
| 824 26 27 2 0 | |
| 825 26 28 1 0 | |
| 826 28 29 1 0 | |
| 827 29 30 1 0 | |
| 828 28 30 1 0 | |
| 829 24 31 2 0 | |
| 830 31 32 1 0 | |
| 831 21 32 2 0 | |
| 832 19 33 1 0 | |
| 833 8 33 2 0 | |
| 834 M END | |
| 835 > <mr_id> | |
| 836 4270681 | |
| 837 | |
| 838 > <SMI> | |
| 839 CN1CCN(CC1)c2cc(Nc3cc(C)n[nH]3)nc(Sc4ccc(NC(=O)C5CC5)cc4)n2 | |
| 840 | |
| 841 $$$$ | |
| 842 | |
| 843 SciTegic01171120562D | |
| 844 | |
| 845 28 31 0 0 0 0 999 V2000 | |
| 846 -3.8915 7.2028 0.0000 F 0 0 | |
| 847 -3.8958 6.0028 0.0000 C 0 0 | |
| 848 -2.5995 5.2481 0.0000 C 0 0 | |
| 849 -2.6050 3.7481 0.0000 C 0 0 | |
| 850 -3.9067 3.0027 0.0000 C 0 0 | |
| 851 -3.9091 1.5019 0.0000 S 0 0 | |
| 852 -2.6111 0.7486 0.0000 C 0 0 | |
| 853 -2.6111 -0.7486 0.0000 C 0 0 | |
| 854 -1.2964 -1.4973 0.0000 C 0 0 | |
| 855 0.0000 -0.7486 0.0000 C 0 0 | |
| 856 1.2964 -1.4973 0.0000 C 0 0 | |
| 857 1.2964 -2.9980 0.0000 C 0 0 | |
| 858 2.5942 -3.7503 0.0000 C 0 0 | |
| 859 3.6345 -3.1520 0.0000 Cl 0 0 | |
| 860 2.5918 -5.2503 0.0000 C 0 0 | |
| 861 1.2915 -5.9981 0.0000 C 0 0 | |
| 862 -0.0063 -5.2460 0.0000 C 0 0 | |
| 863 -0.0038 -3.7460 0.0000 C 0 0 | |
| 864 -1.0421 -3.1443 0.0000 Cl 0 0 | |
| 865 2.5929 -0.7486 0.0000 C 0 0 | |
| 866 3.6321 -1.3486 0.0000 O 0 0 | |
| 867 2.5929 0.7486 0.0000 N 0 0 | |
| 868 1.2964 1.4973 0.0000 C 0 0 | |
| 869 0.0000 0.7486 0.0000 N 0 0 | |
| 870 -1.2964 1.4973 0.0000 N 0 0 | |
| 871 -5.2030 3.7575 0.0000 C 0 0 | |
| 872 -6.2444 3.1613 0.0000 F 0 0 | |
| 873 -5.1976 5.2575 0.0000 C 0 0 | |
| 874 1 2 1 0 | |
| 875 2 3 1 0 | |
| 876 3 4 2 0 | |
| 877 4 5 1 0 | |
| 878 5 6 1 0 | |
| 879 6 7 1 0 | |
| 880 7 8 1 0 | |
| 881 8 9 2 0 | |
| 882 9 10 1 0 | |
| 883 10 11 2 0 | |
| 884 11 12 1 0 | |
| 885 12 13 1 0 | |
| 886 13 14 1 0 | |
| 887 13 15 2 0 | |
| 888 15 16 1 0 | |
| 889 16 17 2 0 | |
| 890 17 18 1 0 | |
| 891 12 18 2 0 | |
| 892 18 19 1 0 | |
| 893 11 20 1 0 | |
| 894 20 21 2 0 | |
| 895 20 22 1 0 | |
| 896 22 23 2 0 | |
| 897 23 24 1 0 | |
| 898 10 24 1 0 | |
| 899 24 25 1 0 | |
| 900 7 25 2 0 | |
| 901 5 26 2 0 | |
| 902 26 27 1 0 | |
| 903 26 28 1 0 | |
| 904 2 28 2 0 | |
| 905 M END | |
| 906 > <mr_id> | |
| 907 13932 | |
| 908 | |
| 909 > <SMI> | |
| 910 Fc1ccc(Sc2ccc3c(c4c(Cl)cccc4Cl)c(=O)ncn3n2)c(F)c1 | |
| 911 | |
| 912 $$$$ | |
| 913 | |
| 914 SciTegic01171120562D | |
| 915 | |
| 916 30 33 0 0 0 0 999 V2000 | |
| 917 -3.9072 2.7019 0.0000 C 0 0 | |
| 918 -3.9091 1.5019 0.0000 O 0 0 | |
| 919 -2.6111 0.7486 0.0000 C 0 0 | |
| 920 -1.2964 1.4973 0.0000 C 0 0 | |
| 921 0.0000 0.7486 0.0000 C 0 0 | |
| 922 1.2964 1.4973 0.0000 C 0 0 | |
| 923 1.2995 2.9981 0.0000 N 0 0 | |
| 924 2.6003 3.7467 0.0000 C 0 0 | |
| 925 3.8969 2.9922 0.0000 C 0 0 | |
| 926 5.1985 3.7378 0.0000 C 0 0 | |
| 927 5.2037 5.2377 0.0000 C 0 0 | |
| 928 6.2450 5.8341 0.0000 Br 0 0 | |
| 929 3.9072 5.9922 0.0000 C 0 0 | |
| 930 2.6056 5.2467 0.0000 C 0 0 | |
| 931 1.5685 5.8503 0.0000 F 0 0 | |
| 932 2.5929 0.7486 0.0000 N 0 0 | |
| 933 2.5929 -0.7486 0.0000 C 0 0 | |
| 934 1.2964 -1.4973 0.0000 N 0 0 | |
| 935 0.0000 -0.7486 0.0000 C 0 0 | |
| 936 -1.2964 -1.4973 0.0000 C 0 0 | |
| 937 -2.6111 -0.7486 0.0000 C 0 0 | |
| 938 -3.9091 -1.5019 0.0000 O 0 0 | |
| 939 -3.9067 -3.0027 0.0000 C 0 0 | |
| 940 -5.2049 -3.7560 0.0000 C 0 0 | |
| 941 -5.2047 -5.2560 0.0000 C 0 0 | |
| 942 -6.5036 -6.0062 0.0000 C 0 0 | |
| 943 -7.8028 -5.2564 0.0000 N 0 0 | |
| 944 -8.8419 -5.8566 0.0000 C 0 0 | |
| 945 -7.8030 -3.7564 0.0000 C 0 0 | |
| 946 -6.5041 -3.0062 0.0000 C 0 0 | |
| 947 1 2 1 0 | |
| 948 2 3 1 0 | |
| 949 3 4 1 0 | |
| 950 4 5 2 0 | |
| 951 5 6 1 0 | |
| 952 6 7 1 0 | |
| 953 7 8 1 0 | |
| 954 8 9 1 0 | |
| 955 9 10 2 0 | |
| 956 10 11 1 0 | |
| 957 11 12 1 0 | |
| 958 11 13 2 0 | |
| 959 13 14 1 0 | |
| 960 8 14 2 0 | |
| 961 14 15 1 0 | |
| 962 6 16 2 0 | |
| 963 16 17 1 0 | |
| 964 17 18 2 0 | |
| 965 18 19 1 0 | |
| 966 5 19 1 0 | |
| 967 19 20 2 0 | |
| 968 20 21 1 0 | |
| 969 3 21 2 0 | |
| 970 21 22 1 0 | |
| 971 22 23 1 0 | |
| 972 23 24 1 0 | |
| 973 24 25 1 0 | |
| 974 25 26 1 0 | |
| 975 26 27 1 0 | |
| 976 27 28 1 0 | |
| 977 27 29 1 0 | |
| 978 29 30 1 0 | |
| 979 24 30 1 0 | |
| 980 M END | |
| 981 > <mr_id> | |
| 982 13669 | |
| 983 | |
| 984 > <SMI> | |
| 985 COc1cc2c(Nc3ccc(Br)cc3F)ncnc2cc1OCC4CCN(C)CC4 | |
| 986 | |
| 987 $$$$ | |
| 988 | |
| 989 SciTegic01171120562D | |
| 990 | |
| 991 28 31 0 0 0 0 999 V2000 | |
| 992 -7.2684 9.8756 0.0000 C 0 0 | |
| 993 -6.2336 10.4833 0.0000 C 0 0 | |
| 994 -6.2447 11.9832 0.0000 C 0 0 | |
| 995 -4.9512 12.7428 0.0000 C 0 0 | |
| 996 -3.6467 12.0024 0.0000 C 0 0 | |
| 997 -2.6119 12.6100 0.0000 F 0 0 | |
| 998 -3.6355 10.5024 0.0000 C 0 0 | |
| 999 -2.3318 9.7589 0.0000 N 0 0 | |
| 1000 -2.3229 8.2581 0.0000 C 0 0 | |
| 1001 -3.3587 7.6522 0.0000 O 0 0 | |
| 1002 -1.0191 7.5146 0.0000 N 0 0 | |
| 1003 -1.0102 6.0138 0.0000 C 0 0 | |
| 1004 0.2918 5.2689 0.0000 C 0 0 | |
| 1005 0.2976 3.7689 0.0000 C 0 0 | |
| 1006 -0.9982 3.0140 0.0000 C 0 0 | |
| 1007 -2.3004 3.7588 0.0000 C 0 0 | |
| 1008 -2.3063 5.2587 0.0000 C 0 0 | |
| 1009 -1.0028 1.5132 0.0000 C 0 0 | |
| 1010 -2.3155 0.7475 0.0000 C 0 0 | |
| 1011 -2.3155 -0.7475 0.0000 C 0 0 | |
| 1012 -1.0028 -1.5132 0.0000 C 0 0 | |
| 1013 0.2917 -0.7475 0.0000 C 0 0 | |
| 1014 1.7138 -1.2033 0.0000 N 0 0 | |
| 1015 2.5889 0.0182 0.0000 N 0 0 | |
| 1016 1.7138 1.2033 0.0000 C 0 0 | |
| 1017 2.0825 2.3453 0.0000 N 0 0 | |
| 1018 0.2917 0.7475 0.0000 C 0 0 | |
| 1019 -4.9291 9.7428 0.0000 C 0 0 | |
| 1020 1 2 1 0 | |
| 1021 2 3 1 0 | |
| 1022 3 4 2 0 | |
| 1023 4 5 1 0 | |
| 1024 5 6 1 0 | |
| 1025 5 7 2 0 | |
| 1026 7 8 1 0 | |
| 1027 8 9 1 0 | |
| 1028 9 10 2 0 | |
| 1029 9 11 1 0 | |
| 1030 11 12 1 0 | |
| 1031 12 13 1 0 | |
| 1032 13 14 2 0 | |
| 1033 14 15 1 0 | |
| 1034 15 16 2 0 | |
| 1035 16 17 1 0 | |
| 1036 12 17 2 0 | |
| 1037 15 18 1 0 | |
| 1038 18 19 1 0 | |
| 1039 19 20 2 0 | |
| 1040 20 21 1 0 | |
| 1041 21 22 2 0 | |
| 1042 22 23 1 0 | |
| 1043 23 24 1 0 | |
| 1044 24 25 2 0 | |
| 1045 25 26 1 0 | |
| 1046 25 27 1 0 | |
| 1047 18 27 2 0 | |
| 1048 22 27 1 0 | |
| 1049 7 28 1 0 | |
| 1050 2 28 2 0 | |
| 1051 M END | |
| 1052 > <mr_id> | |
| 1053 4343227 | |
| 1054 | |
| 1055 > <SMI> | |
| 1056 Cc1ccc(F)c(NC(=O)Nc2ccc(cc2)c3cccc4[nH]nc(N)c34)c1 | |
| 1057 | |
| 1058 $$$$ | |
| 1059 | |
| 1060 SciTegic01171120562D | |
| 1061 | |
| 1062 28 31 0 0 0 0 999 V2000 | |
| 1063 0.9024 -2.0874 0.0000 C 0 0 | |
| 1064 1.7138 -1.2033 0.0000 C 0 0 | |
| 1065 2.8923 -1.4292 0.0000 C 0 0 | |
| 1066 2.5889 0.0182 0.0000 C 0 0 | |
| 1067 1.7138 1.2033 0.0000 N 0 0 | |
| 1068 0.2917 0.7475 0.0000 C 0 0 | |
| 1069 -1.0028 1.5132 0.0000 C 0 0 | |
| 1070 -2.3155 0.7475 0.0000 C 0 0 | |
| 1071 -3.6217 1.4865 0.0000 N 0 0 | |
| 1072 -4.9153 0.7255 0.0000 C 0 0 | |
| 1073 -4.9050 -0.4745 0.0000 O 0 0 | |
| 1074 -6.2216 1.4644 0.0000 C 0 0 | |
| 1075 -6.2319 2.9644 0.0000 C 0 0 | |
| 1076 -7.5360 3.7055 0.0000 C 0 0 | |
| 1077 -8.8299 2.9467 0.0000 C 0 0 | |
| 1078 -8.8197 1.4467 0.0000 N 0 0 | |
| 1079 -7.5156 0.7056 0.0000 C 0 0 | |
| 1080 -7.5085 -0.7952 0.0000 N 0 0 | |
| 1081 -8.8042 -1.5526 0.0000 C 0 0 | |
| 1082 -8.7971 -3.0534 0.0000 C 0 0 | |
| 1083 -10.0910 -3.8122 0.0000 C 0 0 | |
| 1084 -10.0809 -5.3122 0.0000 C 0 0 | |
| 1085 -8.7768 -6.0534 0.0000 N 0 0 | |
| 1086 -7.4829 -5.2947 0.0000 C 0 0 | |
| 1087 -7.4930 -3.7947 0.0000 C 0 0 | |
| 1088 -2.3155 -0.7475 0.0000 C 0 0 | |
| 1089 -1.0028 -1.5132 0.0000 C 0 0 | |
| 1090 0.2917 -0.7475 0.0000 C 0 0 | |
| 1091 1 2 1 0 | |
| 1092 2 3 1 0 | |
| 1093 2 4 1 0 | |
| 1094 4 5 1 0 | |
| 1095 5 6 1 0 | |
| 1096 6 7 1 0 | |
| 1097 7 8 2 0 | |
| 1098 8 9 1 0 | |
| 1099 9 10 1 0 | |
| 1100 10 11 2 0 | |
| 1101 10 12 1 0 | |
| 1102 12 13 1 0 | |
| 1103 13 14 2 0 | |
| 1104 14 15 1 0 | |
| 1105 15 16 2 0 | |
| 1106 16 17 1 0 | |
| 1107 12 17 2 0 | |
| 1108 17 18 1 0 | |
| 1109 18 19 1 0 | |
| 1110 19 20 1 0 | |
| 1111 20 21 1 0 | |
| 1112 21 22 2 0 | |
| 1113 22 23 1 0 | |
| 1114 23 24 2 0 | |
| 1115 24 25 1 0 | |
| 1116 20 25 2 0 | |
| 1117 8 26 1 0 | |
| 1118 26 27 2 0 | |
| 1119 27 28 1 0 | |
| 1120 6 28 2 0 | |
| 1121 2 28 1 0 | |
| 1122 M END | |
| 1123 > <mr_id> | |
| 1124 4309480 | |
| 1125 | |
| 1126 > <SMI> | |
| 1127 CC1(C)CNc2cc(NC(=O)c3cccnc3NCc4ccncc4)ccc21 | |
| 1128 | |
| 1129 $$$$ | |
| 1130 | |
| 1131 SciTegic01171120562D | |
| 1132 | |
| 1133 38 41 0 0 0 0 999 V2000 | |
| 1134 2.5956 -2.7031 0.0000 C 0 0 | |
| 1135 2.5973 -1.5031 0.0000 C 0 0 | |
| 1136 1.2990 -0.7500 0.0000 N 0 0 | |
| 1137 1.2990 0.7500 0.0000 C 0 0 | |
| 1138 0.0000 1.5000 0.0000 C 0 0 | |
| 1139 -1.2990 0.7500 0.0000 N 0 0 | |
| 1140 -2.6003 1.4977 0.0000 C 0 0 | |
| 1141 -3.8990 0.7455 0.0000 C 0 0 | |
| 1142 -3.8939 -0.7546 0.0000 C 0 0 | |
| 1143 -5.1903 -1.5091 0.0000 C 0 0 | |
| 1144 -6.4920 -0.7636 0.0000 C 0 0 | |
| 1145 -7.7907 -1.5158 0.0000 N 0 0 | |
| 1146 -9.0920 -0.7681 0.0000 C 0 0 | |
| 1147 -9.0940 0.4319 0.0000 O 0 0 | |
| 1148 -10.3907 -1.5203 0.0000 N 0 0 | |
| 1149 -11.6919 -0.7725 0.0000 C 0 0 | |
| 1150 -12.9910 -1.5225 0.0000 C 0 0 | |
| 1151 -14.2901 -0.7725 0.0000 C 0 0 | |
| 1152 -14.2901 0.7275 0.0000 C 0 0 | |
| 1153 -15.5883 1.4806 0.0000 O 0 0 | |
| 1154 -15.5861 2.9815 0.0000 C 0 0 | |
| 1155 -16.8826 3.7360 0.0000 C 0 0 | |
| 1156 -16.8774 5.2360 0.0000 C 0 0 | |
| 1157 -18.1730 5.9936 0.0000 N 0 0 | |
| 1158 -18.1671 7.1936 0.0000 C 0 0 | |
| 1159 -15.5758 5.9815 0.0000 N 0 0 | |
| 1160 -14.2793 5.2270 0.0000 C 0 0 | |
| 1161 -14.2845 3.7271 0.0000 N 0 0 | |
| 1162 -12.9910 1.4775 0.0000 C 0 0 | |
| 1163 -11.6920 0.7275 0.0000 C 0 0 | |
| 1164 -6.4972 0.7364 0.0000 C 0 0 | |
| 1165 -5.2007 1.4909 0.0000 C 0 0 | |
| 1166 -5.2060 2.9917 0.0000 C 0 0 | |
| 1167 -6.2469 3.5887 0.0000 F 0 0 | |
| 1168 -4.1686 3.5950 0.0000 F 0 0 | |
| 1169 -5.2096 4.1917 0.0000 F 0 0 | |
| 1170 -1.2990 -0.7500 0.0000 C 0 0 | |
| 1171 0.0000 -1.5000 0.0000 C 0 0 | |
| 1172 1 2 1 0 | |
| 1173 2 3 1 0 | |
| 1174 3 4 1 0 | |
| 1175 4 5 1 0 | |
| 1176 5 6 1 0 | |
| 1177 6 7 1 0 | |
| 1178 7 8 1 0 | |
| 1179 8 9 1 0 | |
| 1180 9 10 2 0 | |
| 1181 10 11 1 0 | |
| 1182 11 12 1 0 | |
| 1183 12 13 1 0 | |
| 1184 13 14 2 0 | |
| 1185 13 15 1 0 | |
| 1186 15 16 1 0 | |
| 1187 16 17 1 0 | |
| 1188 17 18 2 0 | |
| 1189 18 19 1 0 | |
| 1190 19 20 1 0 | |
| 1191 20 21 1 0 | |
| 1192 21 22 1 0 | |
| 1193 22 23 2 0 | |
| 1194 23 24 1 0 | |
| 1195 24 25 1 0 | |
| 1196 23 26 1 0 | |
| 1197 26 27 2 0 | |
| 1198 27 28 1 0 | |
| 1199 21 28 2 0 | |
| 1200 19 29 2 0 | |
| 1201 29 30 1 0 | |
| 1202 16 30 2 0 | |
| 1203 11 31 2 0 | |
| 1204 31 32 1 0 | |
| 1205 8 32 2 0 | |
| 1206 32 33 1 0 | |
| 1207 33 34 1 0 | |
| 1208 33 35 1 0 | |
| 1209 33 36 1 0 | |
| 1210 6 37 1 0 | |
| 1211 37 38 1 0 | |
| 1212 3 38 1 0 | |
| 1213 M END | |
| 1214 > <mr_id> | |
| 1215 4210240 | |
| 1216 | |
| 1217 > <SMI> | |
| 1218 CCN1CCN(Cc2ccc(NC(=O)Nc3ccc(Oc4cc(NC)ncn4)cc3)cc2C(F)(F)F)CC1 | |
| 1219 | |
| 1220 $$$$ | |
| 1221 | |
| 1222 SciTegic01171120562D | |
| 1223 | |
| 1224 37 40 0 0 0 0 999 V2000 | |
| 1225 -7.8008 4.0594 0.0000 C 0 0 | |
| 1226 -7.8002 5.2594 0.0000 C 0 0 | |
| 1227 -6.5006 6.0101 0.0000 N 0 0 | |
| 1228 -6.4983 7.5109 0.0000 C 0 0 | |
| 1229 -7.7964 8.2641 0.0000 C 0 0 | |
| 1230 -7.7945 9.4641 0.0000 O 0 0 | |
| 1231 -5.2025 5.2568 0.0000 C 0 0 | |
| 1232 -5.2049 3.7560 0.0000 C 0 0 | |
| 1233 -3.9067 3.0027 0.0000 C 0 0 | |
| 1234 -3.9091 1.5019 0.0000 O 0 0 | |
| 1235 -2.6111 0.7486 0.0000 C 0 0 | |
| 1236 -2.6111 -0.7486 0.0000 C 0 0 | |
| 1237 -1.2964 -1.4973 0.0000 C 0 0 | |
| 1238 0.0000 -0.7486 0.0000 C 0 0 | |
| 1239 1.2964 -1.4973 0.0000 C 0 0 | |
| 1240 1.2995 -2.9981 0.0000 N 0 0 | |
| 1241 2.6003 -3.7467 0.0000 C 0 0 | |
| 1242 2.7434 -5.2271 0.0000 C 0 0 | |
| 1243 4.2117 -5.5338 0.0000 C 0 0 | |
| 1244 4.8286 -6.8991 0.0000 C 0 0 | |
| 1245 6.3220 -7.0487 0.0000 C 0 0 | |
| 1246 7.0222 -6.0742 0.0000 O 0 0 | |
| 1247 6.9400 -8.4163 0.0000 N 0 0 | |
| 1248 8.4334 -8.5659 0.0000 C 0 0 | |
| 1249 9.0531 -9.9319 0.0000 C 0 0 | |
| 1250 10.5459 -10.0783 0.0000 C 0 0 | |
| 1251 11.4192 -8.8587 0.0000 C 0 0 | |
| 1252 10.7995 -7.4926 0.0000 C 0 0 | |
| 1253 11.4981 -6.5169 0.0000 F 0 0 | |
| 1254 9.3067 -7.3462 0.0000 C 0 0 | |
| 1255 4.9571 -4.2322 0.0000 N 0 0 | |
| 1256 3.9496 -3.1210 0.0000 N 0 0 | |
| 1257 2.5929 -0.7486 0.0000 N 0 0 | |
| 1258 2.5929 0.7486 0.0000 C 0 0 | |
| 1259 1.2964 1.4973 0.0000 N 0 0 | |
| 1260 0.0000 0.7486 0.0000 C 0 0 | |
| 1261 -1.2964 1.4973 0.0000 C 0 0 | |
| 1262 1 2 1 0 | |
| 1263 2 3 1 0 | |
| 1264 3 4 1 0 | |
| 1265 4 5 1 0 | |
| 1266 5 6 1 0 | |
| 1267 3 7 1 0 | |
| 1268 7 8 1 0 | |
| 1269 8 9 1 0 | |
| 1270 9 10 1 0 | |
| 1271 10 11 1 0 | |
| 1272 11 12 1 0 | |
| 1273 12 13 2 0 | |
| 1274 13 14 1 0 | |
| 1275 14 15 2 0 | |
| 1276 15 16 1 0 | |
| 1277 16 17 1 0 | |
| 1278 17 18 1 0 | |
| 1279 18 19 2 0 | |
| 1280 19 20 1 0 | |
| 1281 20 21 1 0 | |
| 1282 21 22 2 0 | |
| 1283 21 23 1 0 | |
| 1284 23 24 1 0 | |
| 1285 24 25 1 0 | |
| 1286 25 26 2 0 | |
| 1287 26 27 1 0 | |
| 1288 27 28 2 0 | |
| 1289 28 29 1 0 | |
| 1290 28 30 1 0 | |
| 1291 24 30 2 0 | |
| 1292 19 31 1 0 | |
| 1293 31 32 1 0 | |
| 1294 17 32 2 0 | |
| 1295 15 33 1 0 | |
| 1296 33 34 2 0 | |
| 1297 34 35 1 0 | |
| 1298 35 36 2 0 | |
| 1299 14 36 1 0 | |
| 1300 36 37 1 0 | |
| 1301 11 37 2 0 | |
| 1302 M END | |
| 1303 > <mr_id> | |
| 1304 4345887 | |
| 1305 | |
| 1306 > <SMI> | |
| 1307 CCN(CCO)CCCOc1ccc2c(Nc3cc(CC(=O)Nc4cccc(F)c4)[nH]n3)ncnc2c1 | |
| 1308 | |
| 1309 $$$$ | |
| 1310 | |
| 1311 SciTegic01171120562D | |
| 1312 | |
| 1313 39 43 0 0 0 0 999 V2000 | |
| 1314 0.0203 11.5128 0.0000 C 0 0 | |
| 1315 -0.8122 10.6485 0.0000 C 0 0 | |
| 1316 -0.3969 9.2071 0.0000 C 0 0 | |
| 1317 -1.4375 8.1268 0.0000 C 0 0 | |
| 1318 -2.8881 8.4875 0.0000 C 0 0 | |
| 1319 -3.3087 9.9292 0.0000 C 0 0 | |
| 1320 -2.2681 11.0095 0.0000 C 0 0 | |
| 1321 -4.0118 7.4927 0.0000 N 0 0 | |
| 1322 -5.4782 7.8082 0.0000 N 0 0 | |
| 1323 -6.2314 6.5110 0.0000 C 0 0 | |
| 1324 -5.2305 5.3938 0.0000 C 0 0 | |
| 1325 -3.8775 6.0115 0.0000 C 0 0 | |
| 1326 -2.5812 5.2552 0.0000 N 0 0 | |
| 1327 -2.5870 3.7544 0.0000 C 0 0 | |
| 1328 -3.6288 3.1588 0.0000 O 0 0 | |
| 1329 -1.2907 2.9981 0.0000 N 0 0 | |
| 1330 -1.2964 1.4973 0.0000 C 0 0 | |
| 1331 -2.6111 0.7486 0.0000 C 0 0 | |
| 1332 -2.6111 -0.7486 0.0000 C 0 0 | |
| 1333 -1.2964 -1.4973 0.0000 C 0 0 | |
| 1334 -1.2907 -2.9981 0.0000 O 0 0 | |
| 1335 -2.5870 -3.7544 0.0000 C 0 0 | |
| 1336 -2.5812 -5.2552 0.0000 C 0 0 | |
| 1337 -3.8775 -6.0115 0.0000 N 0 0 | |
| 1338 -3.8739 -7.5115 0.0000 C 0 0 | |
| 1339 -5.1711 -8.2648 0.0000 C 0 0 | |
| 1340 -6.4720 -7.5180 0.0000 O 0 0 | |
| 1341 -6.4757 -6.0180 0.0000 C 0 0 | |
| 1342 -5.1785 -5.2648 0.0000 C 0 0 | |
| 1343 0.0000 -0.7486 0.0000 C 0 0 | |
| 1344 1.2964 -1.4973 0.0000 C 0 0 | |
| 1345 2.5929 -0.7486 0.0000 C 0 0 | |
| 1346 2.5929 0.7486 0.0000 C 0 0 | |
| 1347 1.2964 1.4973 0.0000 C 0 0 | |
| 1348 0.0000 0.7486 0.0000 C 0 0 | |
| 1349 -7.7218 6.3581 0.0000 C 0 0 | |
| 1350 -8.4254 7.3302 0.0000 C 0 0 | |
| 1351 -8.2123 5.2629 0.0000 C 0 0 | |
| 1352 -8.9155 6.2350 0.0000 C 0 0 | |
| 1353 1 2 1 0 | |
| 1354 2 3 1 0 | |
| 1355 3 4 2 0 | |
| 1356 4 5 1 0 | |
| 1357 5 6 2 0 | |
| 1358 6 7 1 0 | |
| 1359 2 7 2 0 | |
| 1360 5 8 1 0 | |
| 1361 8 9 1 0 | |
| 1362 9 10 2 0 | |
| 1363 10 11 1 0 | |
| 1364 11 12 2 0 | |
| 1365 8 12 1 0 | |
| 1366 12 13 1 0 | |
| 1367 13 14 1 0 | |
| 1368 14 15 2 0 | |
| 1369 14 16 1 0 | |
| 1370 16 17 1 0 | |
| 1371 17 18 1 0 | |
| 1372 18 19 2 0 | |
| 1373 19 20 1 0 | |
| 1374 20 21 1 0 | |
| 1375 21 22 1 0 | |
| 1376 22 23 1 0 | |
| 1377 23 24 1 0 | |
| 1378 24 25 1 0 | |
| 1379 25 26 1 0 | |
| 1380 26 27 1 0 | |
| 1381 27 28 1 0 | |
| 1382 28 29 1 0 | |
| 1383 24 29 1 0 | |
| 1384 20 30 2 0 | |
| 1385 30 31 1 0 | |
| 1386 31 32 2 0 | |
| 1387 32 33 1 0 | |
| 1388 33 34 2 0 | |
| 1389 34 35 1 0 | |
| 1390 17 35 2 0 | |
| 1391 30 35 1 0 | |
| 1392 10 36 1 0 | |
| 1393 36 37 1 0 | |
| 1394 36 38 1 0 | |
| 1395 36 39 1 0 | |
| 1396 M END | |
| 1397 > <mr_id> | |
| 1398 7815 | |
| 1399 | |
| 1400 > <SMI> | |
| 1401 Cc1ccc(cc1)n2nc(cc2NC(=O)Nc3ccc(OCCN4CCOCC4)c5ccccc35)C(C)(C)C | |
| 1402 | |
| 1403 $$$$ | |
| 1404 | |
| 1405 SciTegic01171120562D | |
| 1406 | |
| 1407 25 27 0 0 0 0 999 V2000 | |
| 1408 14.5283 -3.2157 0.0000 C 0 0 | |
| 1409 13.4887 -3.8150 0.0000 C 0 0 | |
| 1410 13.4884 -5.0150 0.0000 C 0 0 | |
| 1411 14.5277 -4.4155 0.0000 C 0 0 | |
| 1412 12.1912 -3.0659 0.0000 C 0 0 | |
| 1413 12.0344 -1.5741 0.0000 C 0 0 | |
| 1414 10.5671 -1.2623 0.0000 N 0 0 | |
| 1415 9.8389 -2.5590 0.0000 C 0 0 | |
| 1416 8.3466 -2.7190 0.0000 C 0 0 | |
| 1417 7.7381 -4.0910 0.0000 S 0 0 | |
| 1418 6.2484 -4.2507 0.0000 C 0 0 | |
| 1419 5.4984 -5.5497 0.0000 C 0 0 | |
| 1420 4.0312 -5.2378 0.0000 N 0 0 | |
| 1421 3.8933 -3.7570 0.0000 C 0 0 | |
| 1422 2.5951 -3.0039 0.0000 N 0 0 | |
| 1423 2.5973 -1.5031 0.0000 C 0 0 | |
| 1424 3.6375 -0.9049 0.0000 O 0 0 | |
| 1425 1.2990 -0.7500 0.0000 C 0 0 | |
| 1426 1.2990 0.7500 0.0000 C 0 0 | |
| 1427 0.0000 1.5000 0.0000 C 0 0 | |
| 1428 -1.2990 0.7500 0.0000 N 0 0 | |
| 1429 -1.2990 -0.7500 0.0000 C 0 0 | |
| 1430 0.0000 -1.5000 0.0000 C 0 0 | |
| 1431 5.2447 -3.1359 0.0000 S 0 0 | |
| 1432 10.8209 -3.6761 0.0000 O 0 0 | |
| 1433 1 2 1 0 | |
| 1434 2 3 1 0 | |
| 1435 2 4 1 0 | |
| 1436 2 5 1 0 | |
| 1437 5 6 2 0 | |
| 1438 6 7 1 0 | |
| 1439 7 8 2 0 | |
| 1440 8 9 1 0 | |
| 1441 9 10 1 0 | |
| 1442 10 11 1 0 | |
| 1443 11 12 2 0 | |
| 1444 12 13 1 0 | |
| 1445 13 14 2 0 | |
| 1446 14 15 1 0 | |
| 1447 15 16 1 0 | |
| 1448 16 17 2 0 | |
| 1449 16 18 1 0 | |
| 1450 18 19 1 0 | |
| 1451 19 20 1 0 | |
| 1452 20 21 1 0 | |
| 1453 21 22 1 0 | |
| 1454 22 23 1 0 | |
| 1455 18 23 1 0 | |
| 1456 14 24 1 0 | |
| 1457 11 24 1 0 | |
| 1458 8 25 1 0 | |
| 1459 5 25 1 0 | |
| 1460 M END | |
| 1461 > <mr_id> | |
| 1462 4209966 | |
| 1463 | |
| 1464 > <SMI> | |
| 1465 CC(C)(C)c1cnc(CSc2cnc(NC(=O)C3CCNCC3)s2)o1 | |
| 1466 | |
| 1467 $$$$ | |
| 1468 | |
| 1469 SciTegic01171120562D | |
| 1470 | |
| 1471 29 33 0 0 0 0 999 V2000 | |
| 1472 -10.5010 9.6183 0.0000 C 0 0 | |
| 1473 -9.9159 8.5706 0.0000 N 0 0 | |
| 1474 -8.4160 8.5493 0.0000 C 0 0 | |
| 1475 -7.6846 7.2397 0.0000 C 0 0 | |
| 1476 -8.4529 5.9513 0.0000 N 0 0 | |
| 1477 -9.9528 5.9728 0.0000 C 0 0 | |
| 1478 -10.6842 7.2824 0.0000 C 0 0 | |
| 1479 -7.7211 4.6411 0.0000 C 0 0 | |
| 1480 -8.4898 3.3588 0.0000 C 0 0 | |
| 1481 -7.7577 2.0271 0.0000 C 0 0 | |
| 1482 -6.2537 2.0182 0.0000 C 0 0 | |
| 1483 -5.2684 0.8961 0.0000 N 0 0 | |
| 1484 -3.9086 1.5029 0.0000 C 0 0 | |
| 1485 -4.0309 2.9602 0.0000 N 0 0 | |
| 1486 -5.4850 3.3005 0.0000 C 0 0 | |
| 1487 -6.2015 4.6228 0.0000 C 0 0 | |
| 1488 -2.6111 0.7486 0.0000 C 0 0 | |
| 1489 -1.2964 1.4973 0.0000 C 0 0 | |
| 1490 -1.2928 2.6973 0.0000 N 0 0 | |
| 1491 0.0000 0.7486 0.0000 C 0 0 | |
| 1492 1.2964 1.4973 0.0000 C 0 0 | |
| 1493 1.2964 2.6973 0.0000 F 0 0 | |
| 1494 2.5929 0.7486 0.0000 C 0 0 | |
| 1495 2.5929 -0.7486 0.0000 C 0 0 | |
| 1496 1.2964 -1.4973 0.0000 C 0 0 | |
| 1497 0.0000 -0.7486 0.0000 C 0 0 | |
| 1498 -1.2964 -1.4973 0.0000 N 0 0 | |
| 1499 -2.6111 -0.7486 0.0000 C 0 0 | |
| 1500 -3.6486 -1.3517 0.0000 O 0 0 | |
| 1501 1 2 1 0 | |
| 1502 2 3 1 0 | |
| 1503 3 4 1 0 | |
| 1504 4 5 1 0 | |
| 1505 5 6 1 0 | |
| 1506 6 7 1 0 | |
| 1507 2 7 1 0 | |
| 1508 5 8 1 0 | |
| 1509 8 9 1 0 | |
| 1510 9 10 2 0 | |
| 1511 10 11 1 0 | |
| 1512 11 12 1 0 | |
| 1513 12 13 2 0 | |
| 1514 13 14 1 0 | |
| 1515 14 15 1 0 | |
| 1516 11 15 2 0 | |
| 1517 15 16 1 0 | |
| 1518 8 16 2 0 | |
| 1519 13 17 1 0 | |
| 1520 17 18 2 0 | |
| 1521 18 19 1 0 | |
| 1522 18 20 1 0 | |
| 1523 20 21 1 0 | |
| 1524 21 22 1 0 | |
| 1525 21 23 2 0 | |
| 1526 23 24 1 0 | |
| 1527 24 25 2 0 | |
| 1528 25 26 1 0 | |
| 1529 20 26 2 0 | |
| 1530 26 27 1 0 | |
| 1531 27 28 1 0 | |
| 1532 17 28 1 0 | |
| 1533 28 29 2 0 | |
| 1534 M END | |
| 1535 > <mr_id> | |
| 1536 4362207 | |
| 1537 | |
| 1538 > <SMI> | |
| 1539 CN1CCN(CC1)c2ccc3nc([nH]c3c2)c4c(N)c5c(F)cccc5[nH]c4=O | |
| 1540 | |
| 1541 $$$$ | |
| 1542 | |
| 1543 SciTegic01171120562D | |
| 1544 | |
| 1545 37 41 0 0 0 0 999 V2000 | |
| 1546 2.0907 -2.3426 0.0000 C 0 0 | |
| 1547 1.7138 -1.2033 0.0000 N 0 0 | |
| 1548 2.5889 0.0182 0.0000 C 0 0 | |
| 1549 4.0872 0.0382 0.0000 N 0 0 | |
| 1550 4.8208 1.3475 0.0000 C 0 0 | |
| 1551 6.3207 1.3698 0.0000 C 0 0 | |
| 1552 7.0514 2.6798 0.0000 C 0 0 | |
| 1553 6.2823 3.9676 0.0000 C 0 0 | |
| 1554 4.7825 3.9454 0.0000 C 0 0 | |
| 1555 4.0518 2.6354 0.0000 C 0 0 | |
| 1556 7.0134 5.2783 0.0000 C 0 0 | |
| 1557 8.2133 5.2968 0.0000 F 0 0 | |
| 1558 6.3978 6.3083 0.0000 F 0 0 | |
| 1559 7.5975 6.3266 0.0000 F 0 0 | |
| 1560 1.7138 1.2033 0.0000 N 0 0 | |
| 1561 0.2917 0.7475 0.0000 C 0 0 | |
| 1562 -1.0028 1.5132 0.0000 C 0 0 | |
| 1563 -2.3155 0.7475 0.0000 C 0 0 | |
| 1564 -3.6217 1.4865 0.0000 O 0 0 | |
| 1565 -4.9153 0.7255 0.0000 C 0 0 | |
| 1566 -6.2219 1.4621 0.0000 C 0 0 | |
| 1567 -7.5133 0.6990 0.0000 C 0 0 | |
| 1568 -7.4980 -0.8010 0.0000 N 0 0 | |
| 1569 -6.1914 -1.5377 0.0000 C 0 0 | |
| 1570 -4.9001 -0.7745 0.0000 C 0 0 | |
| 1571 -6.1761 -3.0384 0.0000 C 0 0 | |
| 1572 -7.3795 -3.9124 0.0000 N 0 0 | |
| 1573 -6.8992 -5.3335 0.0000 C 0 0 | |
| 1574 -5.3993 -5.3158 0.0000 C 0 0 | |
| 1575 -4.9526 -3.8839 0.0000 N 0 0 | |
| 1576 -4.5045 -6.5175 0.0000 C 0 0 | |
| 1577 -4.9789 -7.6197 0.0000 F 0 0 | |
| 1578 -3.3126 -6.3777 0.0000 F 0 0 | |
| 1579 -3.7873 -7.4796 0.0000 F 0 0 | |
| 1580 -2.3155 -0.7475 0.0000 C 0 0 | |
| 1581 -1.0028 -1.5132 0.0000 C 0 0 | |
| 1582 0.2917 -0.7475 0.0000 C 0 0 | |
| 1583 1 2 1 0 | |
| 1584 2 3 1 0 | |
| 1585 3 4 1 0 | |
| 1586 4 5 1 0 | |
| 1587 5 6 1 0 | |
| 1588 6 7 2 0 | |
| 1589 7 8 1 0 | |
| 1590 8 9 2 0 | |
| 1591 9 10 1 0 | |
| 1592 5 10 2 0 | |
| 1593 8 11 1 0 | |
| 1594 11 12 1 0 | |
| 1595 11 13 1 0 | |
| 1596 11 14 1 0 | |
| 1597 3 15 2 0 | |
| 1598 15 16 1 0 | |
| 1599 16 17 1 0 | |
| 1600 17 18 2 0 | |
| 1601 18 19 1 0 | |
| 1602 19 20 1 0 | |
| 1603 20 21 1 0 | |
| 1604 21 22 2 0 | |
| 1605 22 23 1 0 | |
| 1606 23 24 2 0 | |
| 1607 24 25 1 0 | |
| 1608 20 25 2 0 | |
| 1609 24 26 1 0 | |
| 1610 26 27 2 0 | |
| 1611 27 28 1 0 | |
| 1612 28 29 2 0 | |
| 1613 29 30 1 0 | |
| 1614 26 30 1 0 | |
| 1615 29 31 1 0 | |
| 1616 31 32 1 0 | |
| 1617 31 33 1 0 | |
| 1618 31 34 1 0 | |
| 1619 18 35 1 0 | |
| 1620 35 36 2 0 | |
| 1621 36 37 1 0 | |
| 1622 2 37 1 0 | |
| 1623 16 37 2 0 | |
| 1624 M END | |
| 1625 > <mr_id> | |
| 1626 4349584 | |
| 1627 | |
| 1628 > <SMI> | |
| 1629 Cn1c(Nc2ccc(cc2)C(F)(F)F)nc3cc(Oc4ccnc(c4)c5ncc([nH]5)C(F)(F)F)ccc13 | |
| 1630 | |
| 1631 $$$$ | |
| 1632 | |
| 1633 SciTegic01171120562D | |
| 1634 | |
| 1635 34 37 0 0 0 0 999 V2000 | |
| 1636 -6.2193 5.8633 0.0000 F 0 0 | |
| 1637 -5.1815 5.2608 0.0000 C 0 0 | |
| 1638 -3.8807 6.0076 0.0000 C 0 0 | |
| 1639 -2.5835 5.2544 0.0000 C 0 0 | |
| 1640 -2.5870 3.7544 0.0000 C 0 0 | |
| 1641 -1.2907 2.9981 0.0000 N 0 0 | |
| 1642 -1.2964 1.4973 0.0000 C 0 0 | |
| 1643 -2.6111 0.7486 0.0000 N 0 0 | |
| 1644 -2.6111 -0.7486 0.0000 C 0 0 | |
| 1645 -1.2964 -1.4973 0.0000 N 0 0 | |
| 1646 0.0000 -0.7486 0.0000 C 0 0 | |
| 1647 1.2964 -1.4973 0.0000 C 0 0 | |
| 1648 2.5929 -0.7486 0.0000 C 0 0 | |
| 1649 3.8911 -1.5017 0.0000 O 0 0 | |
| 1650 3.8890 -3.0026 0.0000 C 0 0 | |
| 1651 5.1872 -3.7556 0.0000 C 0 0 | |
| 1652 5.1850 -5.2565 0.0000 C 0 0 | |
| 1653 6.4832 -6.0096 0.0000 N 0 0 | |
| 1654 6.4833 -7.5096 0.0000 C 0 0 | |
| 1655 7.7823 -8.2596 0.0000 C 0 0 | |
| 1656 9.0814 -7.5096 0.0000 O 0 0 | |
| 1657 9.0814 -6.0096 0.0000 C 0 0 | |
| 1658 7.7824 -5.2596 0.0000 C 0 0 | |
| 1659 2.5929 0.7486 0.0000 C 0 0 | |
| 1660 3.8911 1.5017 0.0000 N 0 0 | |
| 1661 3.8890 3.0026 0.0000 C 0 0 | |
| 1662 2.8487 3.6008 0.0000 O 0 0 | |
| 1663 5.1872 3.7556 0.0000 C 0 0 | |
| 1664 5.1855 4.9556 0.0000 C 0 0 | |
| 1665 1.2964 1.4973 0.0000 C 0 0 | |
| 1666 0.0000 0.7486 0.0000 C 0 0 | |
| 1667 -3.8880 3.0076 0.0000 C 0 0 | |
| 1668 -5.1852 3.7608 0.0000 C 0 0 | |
| 1669 -6.2259 3.1633 0.0000 Cl 0 0 | |
| 1670 1 2 1 0 | |
| 1671 2 3 1 0 | |
| 1672 3 4 2 0 | |
| 1673 4 5 1 0 | |
| 1674 5 6 1 0 | |
| 1675 6 7 1 0 | |
| 1676 7 8 1 0 | |
| 1677 8 9 2 0 | |
| 1678 9 10 1 0 | |
| 1679 10 11 2 0 | |
| 1680 11 12 1 0 | |
| 1681 12 13 2 0 | |
| 1682 13 14 1 0 | |
| 1683 14 15 1 0 | |
| 1684 15 16 1 0 | |
| 1685 16 17 1 0 | |
| 1686 17 18 1 0 | |
| 1687 18 19 1 0 | |
| 1688 19 20 1 0 | |
| 1689 20 21 1 0 | |
| 1690 21 22 1 0 | |
| 1691 22 23 1 0 | |
| 1692 18 23 1 0 | |
| 1693 13 24 1 0 | |
| 1694 24 25 1 0 | |
| 1695 25 26 1 0 | |
| 1696 26 27 2 0 | |
| 1697 26 28 1 0 | |
| 1698 28 29 2 0 | |
| 1699 24 30 2 0 | |
| 1700 30 31 1 0 | |
| 1701 7 31 2 0 | |
| 1702 11 31 1 0 | |
| 1703 5 32 2 0 | |
| 1704 32 33 1 0 | |
| 1705 2 33 2 0 | |
| 1706 33 34 1 0 | |
| 1707 M END | |
| 1708 > <mr_id> | |
| 1709 902 | |
| 1710 | |
| 1711 > <SMI> | |
| 1712 Fc1ccc(Nc2ncnc3cc(OCCCN4CCOCC4)c(NC(=O)C=C)cc23)cc1Cl | |
| 1713 | |
| 1714 $$$$ | |
| 1715 | |
| 1716 SciTegic01171120562D | |
| 1717 | |
| 1718 23 25 0 0 1 0 999 V2000 | |
| 1719 -3.5973 1.8231 0.0000 C 0 0 | |
| 1720 -3.5944 3.0231 0.0000 C 0 0 2 0 0 0 | |
| 1721 -4.8917 3.7761 0.0000 C 0 0 | |
| 1722 -4.8881 5.2761 0.0000 C 0 0 | |
| 1723 -3.5873 6.0231 0.0000 N 0 0 | |
| 1724 -2.2900 5.2700 0.0000 C 0 0 | |
| 1725 -2.2935 3.7700 0.0000 C 0 0 2 0 0 0 | |
| 1726 -0.9971 3.0138 0.0000 N 0 0 | |
| 1727 0.0446 3.6095 0.0000 C 0 0 | |
| 1728 -1.0028 1.5132 0.0000 C 0 0 | |
| 1729 -2.3155 0.7475 0.0000 N 0 0 | |
| 1730 -2.3155 -0.7475 0.0000 C 0 0 | |
| 1731 -1.0028 -1.5132 0.0000 N 0 0 | |
| 1732 0.2917 -0.7475 0.0000 C 0 0 | |
| 1733 1.7138 -1.2033 0.0000 N 0 0 | |
| 1734 2.5889 0.0182 0.0000 C 0 0 | |
| 1735 1.7138 1.2033 0.0000 C 0 0 | |
| 1736 0.2917 0.7475 0.0000 C 0 0 | |
| 1737 -3.5806 7.5239 0.0000 C 0 0 | |
| 1738 -4.6174 8.1281 0.0000 O 0 0 | |
| 1739 -2.2781 8.2693 0.0000 C 0 0 | |
| 1740 -2.2714 9.7702 0.0000 C 0 0 | |
| 1741 -2.2661 10.9701 0.0000 N 0 0 | |
| 1742 2 1 1 6 | |
| 1743 2 3 1 0 | |
| 1744 3 4 1 0 | |
| 1745 4 5 1 0 | |
| 1746 5 6 1 0 | |
| 1747 6 7 1 0 | |
| 1748 2 7 1 0 | |
| 1749 7 8 1 6 | |
| 1750 8 9 1 0 | |
| 1751 8 10 1 0 | |
| 1752 10 11 1 0 | |
| 1753 11 12 2 0 | |
| 1754 12 13 1 0 | |
| 1755 13 14 2 0 | |
| 1756 14 15 1 0 | |
| 1757 15 16 1 0 | |
| 1758 16 17 2 0 | |
| 1759 17 18 1 0 | |
| 1760 10 18 2 0 | |
| 1761 14 18 1 0 | |
| 1762 5 19 1 0 | |
| 1763 19 20 2 0 | |
| 1764 19 21 1 0 | |
| 1765 21 22 1 0 | |
| 1766 22 23 3 0 | |
| 1767 M END | |
| 1768 > <mr_id> | |
| 1769 4362208 | |
| 1770 | |
| 1771 > <SMI> | |
| 1772 C[C@@H]1CCN(C[C@@H]1N(C)c2ncnc3[nH]ccc23)C(=O)CC#N | |
| 1773 | |
| 1774 $$$$ | |
| 1775 | |
| 1776 SciTegic01171120562D | |
| 1777 | |
| 1778 33 36 0 0 0 0 999 V2000 | |
| 1779 2.3383 -1.3500 0.0000 C 0 0 | |
| 1780 1.2990 -0.7500 0.0000 C 0 0 | |
| 1781 1.2990 0.7500 0.0000 C 0 0 | |
| 1782 0.0000 1.5000 0.0000 C 0 0 | |
| 1783 -1.2990 0.7500 0.0000 C 0 0 | |
| 1784 -1.2990 -0.7500 0.0000 C 0 0 | |
| 1785 -2.3383 -1.3500 0.0000 Cl 0 0 | |
| 1786 0.0000 -1.5000 0.0000 C 0 0 | |
| 1787 0.0031 -3.0008 0.0000 N 0 0 | |
| 1788 1.3039 -3.7494 0.0000 C 0 0 | |
| 1789 2.3421 -3.1476 0.0000 O 0 0 | |
| 1790 1.3070 -5.2502 0.0000 C 0 0 | |
| 1791 2.5205 -6.1100 0.0000 C 0 0 | |
| 1792 2.0570 -7.5366 0.0000 N 0 0 | |
| 1793 0.5570 -7.5366 0.0000 C 0 0 | |
| 1794 -0.3261 -8.7469 0.0000 N 0 0 | |
| 1795 -1.8185 -8.5879 0.0000 C 0 0 | |
| 1796 -2.7045 -9.7983 0.0000 C 0 0 | |
| 1797 -4.1957 -9.6364 0.0000 C 0 0 | |
| 1798 -4.8011 -8.2639 0.0000 N 0 0 | |
| 1799 -3.9152 -7.0535 0.0000 C 0 0 | |
| 1800 -4.3995 -5.9555 0.0000 C 0 0 | |
| 1801 -2.4240 -7.2154 0.0000 N 0 0 | |
| 1802 -5.0821 -10.8474 0.0000 N 0 0 | |
| 1803 -4.4789 -12.2209 0.0000 C 0 0 | |
| 1804 -5.3668 -13.4300 0.0000 C 0 0 | |
| 1805 -6.8577 -13.2656 0.0000 N 0 0 | |
| 1806 -7.7485 -14.4735 0.0000 C 0 0 | |
| 1807 -9.2401 -14.3070 0.0000 C 0 0 | |
| 1808 -9.9523 -15.2727 0.0000 O 0 0 | |
| 1809 -7.4609 -11.8922 0.0000 C 0 0 | |
| 1810 -6.5731 -10.6832 0.0000 C 0 0 | |
| 1811 0.0935 -6.1100 0.0000 S 0 0 | |
| 1812 1 2 1 0 | |
| 1813 2 3 1 0 | |
| 1814 3 4 2 0 | |
| 1815 4 5 1 0 | |
| 1816 5 6 2 0 | |
| 1817 6 7 1 0 | |
| 1818 6 8 1 0 | |
| 1819 2 8 2 0 | |
| 1820 8 9 1 0 | |
| 1821 9 10 1 0 | |
| 1822 10 11 2 0 | |
| 1823 10 12 1 0 | |
| 1824 12 13 2 0 | |
| 1825 13 14 1 0 | |
| 1826 14 15 2 0 | |
| 1827 15 16 1 0 | |
| 1828 16 17 1 0 | |
| 1829 17 18 1 0 | |
| 1830 18 19 2 0 | |
| 1831 19 20 1 0 | |
| 1832 20 21 2 0 | |
| 1833 21 22 1 0 | |
| 1834 21 23 1 0 | |
| 1835 17 23 2 0 | |
| 1836 19 24 1 0 | |
| 1837 24 25 1 0 | |
| 1838 25 26 1 0 | |
| 1839 26 27 1 0 | |
| 1840 27 28 1 0 | |
| 1841 28 29 1 0 | |
| 1842 29 30 1 0 | |
| 1843 27 31 1 0 | |
| 1844 31 32 1 0 | |
| 1845 24 32 1 0 | |
| 1846 15 33 1 0 | |
| 1847 12 33 1 0 | |
| 1848 M END | |
| 1849 > <mr_id> | |
| 1850 4272835 | |
| 1851 | |
| 1852 > <SMI> | |
| 1853 Cc1cccc(Cl)c1NC(=O)c2cnc(Nc3cc(nc(C)n3)N4CCN(CCO)CC4)s2 | |
| 1854 | |
| 1855 $$$$ | |
| 1856 | |
| 1857 SciTegic01171120562D | |
| 1858 | |
| 1859 33 35 0 0 0 0 999 V2000 | |
| 1860 -4.9447 3.6050 0.0000 C 0 0 | |
| 1861 -3.9067 3.0027 0.0000 C 0 0 | |
| 1862 -3.9091 1.5019 0.0000 O 0 0 | |
| 1863 -2.6111 0.7486 0.0000 C 0 0 | |
| 1864 -1.2964 1.4973 0.0000 C 0 0 | |
| 1865 0.0000 0.7486 0.0000 C 0 0 | |
| 1866 1.2964 1.4973 0.0000 N 0 0 | |
| 1867 2.5929 0.7486 0.0000 C 0 0 | |
| 1868 2.5929 -0.7486 0.0000 C 0 0 | |
| 1869 3.8926 -1.4991 0.0000 C 0 0 | |
| 1870 4.9319 -2.0991 0.0000 N 0 0 | |
| 1871 1.2964 -1.4973 0.0000 C 0 0 | |
| 1872 1.2995 -2.9981 0.0000 N 0 0 | |
| 1873 2.6003 -3.7467 0.0000 C 0 0 | |
| 1874 2.6056 -5.2467 0.0000 C 0 0 | |
| 1875 3.9072 -5.9922 0.0000 C 0 0 | |
| 1876 5.2037 -5.2377 0.0000 C 0 0 | |
| 1877 6.2450 -5.8341 0.0000 F 0 0 | |
| 1878 5.1985 -3.7377 0.0000 C 0 0 | |
| 1879 6.2356 -3.1342 0.0000 Cl 0 0 | |
| 1880 3.8969 -2.9922 0.0000 C 0 0 | |
| 1881 0.0000 -0.7486 0.0000 C 0 0 | |
| 1882 -1.2964 -1.4973 0.0000 C 0 0 | |
| 1883 -2.6111 -0.7486 0.0000 C 0 0 | |
| 1884 -3.9091 -1.5019 0.0000 N 0 0 | |
| 1885 -3.9067 -3.0027 0.0000 C 0 0 | |
| 1886 -2.8664 -3.6008 0.0000 O 0 0 | |
| 1887 -5.2049 -3.7560 0.0000 C 0 0 | |
| 1888 -5.2025 -5.2568 0.0000 C 0 0 | |
| 1889 -6.5006 -6.0101 0.0000 C 0 0 | |
| 1890 -6.4983 -7.5109 0.0000 N 0 0 | |
| 1891 -7.5362 -8.1132 0.0000 C 0 0 | |
| 1892 -5.4579 -8.1089 0.0000 C 0 0 | |
| 1893 1 2 1 0 | |
| 1894 2 3 1 0 | |
| 1895 3 4 1 0 | |
| 1896 4 5 1 0 | |
| 1897 5 6 2 0 | |
| 1898 6 7 1 0 | |
| 1899 7 8 2 0 | |
| 1900 8 9 1 0 | |
| 1901 9 10 1 0 | |
| 1902 10 11 3 0 | |
| 1903 9 12 2 0 | |
| 1904 12 13 1 0 | |
| 1905 13 14 1 0 | |
| 1906 14 15 1 0 | |
| 1907 15 16 2 0 | |
| 1908 16 17 1 0 | |
| 1909 17 18 1 0 | |
| 1910 17 19 2 0 | |
| 1911 19 20 1 0 | |
| 1912 19 21 1 0 | |
| 1913 14 21 2 0 | |
| 1914 12 22 1 0 | |
| 1915 6 22 1 0 | |
| 1916 22 23 2 0 | |
| 1917 23 24 1 0 | |
| 1918 4 24 2 0 | |
| 1919 24 25 1 0 | |
| 1920 25 26 1 0 | |
| 1921 26 27 2 0 | |
| 1922 26 28 1 0 | |
| 1923 28 29 2 0 | |
| 1924 29 30 1 0 | |
| 1925 30 31 1 0 | |
| 1926 31 32 1 0 | |
| 1927 31 33 1 0 | |
| 1928 M END | |
| 1929 > <mr_id> | |
| 1930 2423880 | |
| 1931 | |
| 1932 > <SMI> | |
| 1933 CCOc1cc2ncc(C#N)c(Nc3ccc(F)c(Cl)c3)c2cc1NC(=O)/C=C/CN(C)C | |
| 1934 | |
| 1935 $$$$ | |
| 1936 | |
| 1937 SciTegic01171120562D | |
| 1938 | |
| 1939 29 31 0 0 0 0 999 V2000 | |
| 1940 -6.2404 5.8591 0.0000 C 0 0 | |
| 1941 -5.2025 5.2568 0.0000 O 0 0 | |
| 1942 -5.2049 3.7560 0.0000 C 0 0 | |
| 1943 -3.9067 3.0027 0.0000 C 0 0 | |
| 1944 -3.9091 1.5019 0.0000 O 0 0 | |
| 1945 -2.6111 0.7486 0.0000 C 0 0 | |
| 1946 -1.2964 1.4973 0.0000 C 0 0 | |
| 1947 0.0000 0.7486 0.0000 C 0 0 | |
| 1948 1.2964 1.4973 0.0000 N 0 0 | |
| 1949 2.5929 0.7486 0.0000 C 0 0 | |
| 1950 2.5929 -0.7486 0.0000 N 0 0 | |
| 1951 1.2964 -1.4973 0.0000 C 0 0 | |
| 1952 1.2995 -2.9981 0.0000 N 0 0 | |
| 1953 2.6003 -3.7467 0.0000 C 0 0 | |
| 1954 2.6056 -5.2467 0.0000 C 0 0 | |
| 1955 3.9072 -5.9922 0.0000 C 0 0 | |
| 1956 5.2037 -5.2377 0.0000 C 0 0 | |
| 1957 5.1985 -3.7377 0.0000 C 0 0 | |
| 1958 6.4956 -2.9828 0.0000 C 0 0 | |
| 1959 7.5328 -2.3793 0.0000 C 0 0 | |
| 1960 3.8969 -2.9922 0.0000 C 0 0 | |
| 1961 0.0000 -0.7486 0.0000 C 0 0 | |
| 1962 -1.2964 -1.4973 0.0000 C 0 0 | |
| 1963 -2.6111 -0.7486 0.0000 C 0 0 | |
| 1964 -3.9091 -1.5019 0.0000 O 0 0 | |
| 1965 -3.9067 -3.0027 0.0000 C 0 0 | |
| 1966 -5.2049 -3.7560 0.0000 C 0 0 | |
| 1967 -5.2025 -5.2568 0.0000 O 0 0 | |
| 1968 -6.2404 -5.8591 0.0000 C 0 0 | |
| 1969 1 2 1 0 | |
| 1970 2 3 1 0 | |
| 1971 3 4 1 0 | |
| 1972 4 5 1 0 | |
| 1973 5 6 1 0 | |
| 1974 6 7 1 0 | |
| 1975 7 8 2 0 | |
| 1976 8 9 1 0 | |
| 1977 9 10 2 0 | |
| 1978 10 11 1 0 | |
| 1979 11 12 2 0 | |
| 1980 12 13 1 0 | |
| 1981 13 14 1 0 | |
| 1982 14 15 1 0 | |
| 1983 15 16 2 0 | |
| 1984 16 17 1 0 | |
| 1985 17 18 2 0 | |
| 1986 18 19 1 0 | |
| 1987 19 20 3 0 | |
| 1988 18 21 1 0 | |
| 1989 14 21 2 0 | |
| 1990 12 22 1 0 | |
| 1991 8 22 1 0 | |
| 1992 22 23 2 0 | |
| 1993 23 24 1 0 | |
| 1994 6 24 2 0 | |
| 1995 24 25 1 0 | |
| 1996 25 26 1 0 | |
| 1997 26 27 1 0 | |
| 1998 27 28 1 0 | |
| 1999 28 29 1 0 | |
| 2000 M END | |
| 2001 > <mr_id> | |
| 2002 2050 | |
| 2003 | |
| 2004 > <SMI> | |
| 2005 COCCOc1cc2ncnc(Nc3cccc(C#C)c3)c2cc1OCCOC | |
| 2006 | |
| 2007 $$$$ | |
| 2008 | |
| 2009 SciTegic01171120562D | |
| 2010 | |
| 2011 28 31 0 0 1 0 999 V2000 | |
| 2012 -1.2770 7.1982 0.0000 C 0 0 | |
| 2013 -1.2813 5.9982 0.0000 N 0 0 | |
| 2014 -2.5829 5.2528 0.0000 C 0 0 | |
| 2015 -2.5882 3.7528 0.0000 C 0 0 | |
| 2016 -1.2919 2.9980 0.0000 C 0 0 1 0 0 0 | |
| 2017 0.0099 3.7437 0.0000 C 0 0 2 0 0 0 | |
| 2018 1.0470 3.1401 0.0000 O 0 0 | |
| 2019 0.0151 5.2437 0.0000 C 0 0 | |
| 2020 -1.2964 1.4973 0.0000 C 0 0 | |
| 2021 -2.6111 0.7486 0.0000 C 0 0 | |
| 2022 -3.6486 1.3517 0.0000 O 0 0 | |
| 2023 -2.6111 -0.7486 0.0000 C 0 0 | |
| 2024 -1.2964 -1.4973 0.0000 C 0 0 | |
| 2025 -1.2928 -2.6973 0.0000 O 0 0 | |
| 2026 0.0000 -0.7486 0.0000 C 0 0 | |
| 2027 1.2964 -1.4973 0.0000 C 0 0 | |
| 2028 1.2964 -2.6973 0.0000 O 0 0 | |
| 2029 2.5929 -0.7486 0.0000 C 0 0 | |
| 2030 2.5929 0.7486 0.0000 C 0 0 | |
| 2031 1.2964 1.4973 0.0000 O 0 0 | |
| 2032 0.0000 0.7486 0.0000 C 0 0 | |
| 2033 3.8926 1.4990 0.0000 C 0 0 | |
| 2034 5.1905 0.7469 0.0000 C 0 0 | |
| 2035 6.4908 1.4949 0.0000 C 0 0 | |
| 2036 6.4931 2.9949 0.0000 C 0 0 | |
| 2037 5.1953 3.7469 0.0000 C 0 0 | |
| 2038 3.8951 2.9990 0.0000 C 0 0 | |
| 2039 2.8568 3.6007 0.0000 Cl 0 0 | |
| 2040 1 2 1 0 | |
| 2041 2 3 1 0 | |
| 2042 3 4 1 0 | |
| 2043 4 5 1 0 | |
| 2044 5 6 1 0 | |
| 2045 6 7 1 1 | |
| 2046 6 8 1 0 | |
| 2047 2 8 1 0 | |
| 2048 5 9 1 1 | |
| 2049 9 10 1 0 | |
| 2050 10 11 1 0 | |
| 2051 10 12 2 0 | |
| 2052 12 13 1 0 | |
| 2053 13 14 1 0 | |
| 2054 13 15 2 0 | |
| 2055 15 16 1 0 | |
| 2056 16 17 2 0 | |
| 2057 16 18 1 0 | |
| 2058 18 19 2 0 | |
| 2059 19 20 1 0 | |
| 2060 20 21 1 0 | |
| 2061 9 21 2 0 | |
| 2062 15 21 1 0 | |
| 2063 19 22 1 0 | |
| 2064 22 23 1 0 | |
| 2065 23 24 2 0 | |
| 2066 24 25 1 0 | |
| 2067 25 26 2 0 | |
| 2068 26 27 1 0 | |
| 2069 22 27 2 0 | |
| 2070 27 28 1 0 | |
| 2071 M END | |
| 2072 > <mr_id> | |
| 2073 3645 | |
| 2074 | |
| 2075 > <SMI> | |
| 2076 CN1CC[C@@H]([C@H](O)C1)c2c(O)cc(O)c3c(=O)cc(oc23)c4ccccc4Cl | |
| 2077 | |
| 2078 $$$$ | |
| 2079 | |
| 2080 SciTegic01171120562D | |
| 2081 | |
| 2082 31 34 0 0 0 0 999 V2000 | |
| 2083 -3.9072 2.7019 0.0000 C 0 0 | |
| 2084 -3.9091 1.5019 0.0000 O 0 0 | |
| 2085 -2.6111 0.7486 0.0000 C 0 0 | |
| 2086 -1.2964 1.4973 0.0000 C 0 0 | |
| 2087 0.0000 0.7486 0.0000 C 0 0 | |
| 2088 1.2964 1.4973 0.0000 N 0 0 | |
| 2089 2.5929 0.7486 0.0000 C 0 0 | |
| 2090 2.5929 -0.7486 0.0000 N 0 0 | |
| 2091 1.2964 -1.4973 0.0000 C 0 0 | |
| 2092 1.2995 -2.9981 0.0000 N 0 0 | |
| 2093 2.6003 -3.7467 0.0000 C 0 0 | |
| 2094 2.6056 -5.2467 0.0000 C 0 0 | |
| 2095 3.9072 -5.9922 0.0000 C 0 0 | |
| 2096 5.2037 -5.2377 0.0000 C 0 0 | |
| 2097 6.2450 -5.8341 0.0000 F 0 0 | |
| 2098 5.1985 -3.7377 0.0000 C 0 0 | |
| 2099 6.2356 -3.1342 0.0000 Cl 0 0 | |
| 2100 3.8969 -2.9922 0.0000 C 0 0 | |
| 2101 0.0000 -0.7486 0.0000 C 0 0 | |
| 2102 -1.2964 -1.4973 0.0000 C 0 0 | |
| 2103 -2.6111 -0.7486 0.0000 C 0 0 | |
| 2104 -3.9091 -1.5019 0.0000 O 0 0 | |
| 2105 -3.9067 -3.0027 0.0000 C 0 0 | |
| 2106 -5.2049 -3.7560 0.0000 C 0 0 | |
| 2107 -5.2025 -5.2568 0.0000 C 0 0 | |
| 2108 -6.5006 -6.0101 0.0000 N 0 0 | |
| 2109 -6.5005 -7.5101 0.0000 C 0 0 | |
| 2110 -7.7994 -8.2603 0.0000 C 0 0 | |
| 2111 -9.0986 -7.5105 0.0000 O 0 0 | |
| 2112 -9.0988 -6.0105 0.0000 C 0 0 | |
| 2113 -7.7999 -5.2603 0.0000 C 0 0 | |
| 2114 1 2 1 0 | |
| 2115 2 3 1 0 | |
| 2116 3 4 1 0 | |
| 2117 4 5 2 0 | |
| 2118 5 6 1 0 | |
| 2119 6 7 2 0 | |
| 2120 7 8 1 0 | |
| 2121 8 9 2 0 | |
| 2122 9 10 1 0 | |
| 2123 10 11 1 0 | |
| 2124 11 12 1 0 | |
| 2125 12 13 2 0 | |
| 2126 13 14 1 0 | |
| 2127 14 15 1 0 | |
| 2128 14 16 2 0 | |
| 2129 16 17 1 0 | |
| 2130 16 18 1 0 | |
| 2131 11 18 2 0 | |
| 2132 9 19 1 0 | |
| 2133 5 19 1 0 | |
| 2134 19 20 2 0 | |
| 2135 20 21 1 0 | |
| 2136 3 21 2 0 | |
| 2137 21 22 1 0 | |
| 2138 22 23 1 0 | |
| 2139 23 24 1 0 | |
| 2140 24 25 1 0 | |
| 2141 25 26 1 0 | |
| 2142 26 27 1 0 | |
| 2143 27 28 1 0 | |
| 2144 28 29 1 0 | |
| 2145 29 30 1 0 | |
| 2146 30 31 1 0 | |
| 2147 26 31 1 0 | |
| 2148 M END | |
| 2149 > <mr_id> | |
| 2150 7006 | |
| 2151 | |
| 2152 > <SMI> | |
| 2153 COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1OCCCN4CCOCC4 | |
| 2154 | |
| 2155 $$$$ | |
| 2156 | |
| 2157 SciTegic01171120562D | |
| 2158 | |
| 2159 27 29 0 0 0 0 999 V2000 | |
| 2160 2.5956 -2.7031 0.0000 C 0 0 | |
| 2161 2.5973 -1.5031 0.0000 O 0 0 | |
| 2162 1.2990 -0.7500 0.0000 C 0 0 | |
| 2163 1.2990 0.7500 0.0000 C 0 0 | |
| 2164 0.0000 1.5000 0.0000 C 0 0 | |
| 2165 -1.2990 0.7500 0.0000 C 0 0 | |
| 2166 -2.6003 1.4977 0.0000 C 0 0 | |
| 2167 -3.8990 0.7455 0.0000 O 0 0 | |
| 2168 -5.2003 1.4932 0.0000 C 0 0 | |
| 2169 -5.2004 2.9933 0.0000 C 0 0 | |
| 2170 -6.4995 3.7432 0.0000 C 0 0 | |
| 2171 -7.7985 2.9932 0.0000 C 0 0 | |
| 2172 -9.0998 3.7409 0.0000 C 0 0 | |
| 2173 -10.3985 2.9886 0.0000 C 0 0 | |
| 2174 -10.3933 1.4885 0.0000 C 0 0 | |
| 2175 -11.6898 0.7340 0.0000 N 0 0 | |
| 2176 -12.9914 1.4795 0.0000 C 0 0 | |
| 2177 -14.0285 0.8758 0.0000 N 0 0 | |
| 2178 -12.9966 2.9795 0.0000 N 0 0 | |
| 2179 -11.7002 3.7340 0.0000 C 0 0 | |
| 2180 -11.7044 4.9340 0.0000 N 0 0 | |
| 2181 -7.7985 1.4932 0.0000 C 0 0 | |
| 2182 -6.4994 0.7432 0.0000 C 0 0 | |
| 2183 -6.5025 -0.7576 0.0000 O 0 0 | |
| 2184 -7.5426 -1.3561 0.0000 C 0 0 | |
| 2185 -1.2990 -0.7500 0.0000 C 0 0 | |
| 2186 0.0000 -1.5000 0.0000 C 0 0 | |
| 2187 1 2 1 0 | |
| 2188 2 3 1 0 | |
| 2189 3 4 1 0 | |
| 2190 4 5 2 0 | |
| 2191 5 6 1 0 | |
| 2192 6 7 1 0 | |
| 2193 7 8 1 0 | |
| 2194 8 9 1 0 | |
| 2195 9 10 1 0 | |
| 2196 10 11 2 0 | |
| 2197 11 12 1 0 | |
| 2198 12 13 1 0 | |
| 2199 13 14 1 0 | |
| 2200 14 15 1 0 | |
| 2201 15 16 2 0 | |
| 2202 16 17 1 0 | |
| 2203 17 18 1 0 | |
| 2204 17 19 2 0 | |
| 2205 19 20 1 0 | |
| 2206 14 20 2 0 | |
| 2207 20 21 1 0 | |
| 2208 12 22 2 0 | |
| 2209 22 23 1 0 | |
| 2210 9 23 2 0 | |
| 2211 23 24 1 0 | |
| 2212 24 25 1 0 | |
| 2213 6 26 2 0 | |
| 2214 26 27 1 0 | |
| 2215 3 27 2 0 | |
| 2216 M END | |
| 2217 > <mr_id> | |
| 2218 4362210 | |
| 2219 | |
| 2220 > <SMI> | |
| 2221 COc1ccc(COc2ccc(Cc3cnc(N)nc3N)cc2OC)cc1 | |
| 2222 | |
| 2223 $$$$ | |
| 2224 | |
| 2225 SciTegic01171120562D | |
| 2226 | |
| 2227 31 34 0 0 0 0 999 V2000 | |
| 2228 -4.6549 0.8867 0.0000 C 0 0 | |
| 2229 -3.6187 1.4919 0.0000 N 0 0 | |
| 2230 -2.3155 0.7475 0.0000 C 0 0 | |
| 2231 -2.3155 -0.7475 0.0000 C 0 0 | |
| 2232 -1.0028 -1.5132 0.0000 C 0 0 | |
| 2233 0.2917 -0.7475 0.0000 C 0 0 | |
| 2234 1.7138 -1.2033 0.0000 C 0 0 | |
| 2235 2.0907 -2.3426 0.0000 C 0 0 | |
| 2236 2.5889 0.0182 0.0000 N 0 0 | |
| 2237 3.7889 0.0269 0.0000 C 0 0 | |
| 2238 1.7138 1.2033 0.0000 N 0 0 | |
| 2239 0.2917 0.7475 0.0000 C 0 0 | |
| 2240 -1.0028 1.5132 0.0000 C 0 0 | |
| 2241 -3.6267 2.9927 0.0000 C 0 0 | |
| 2242 -4.9282 3.7385 0.0000 C 0 0 | |
| 2243 -4.9331 5.2385 0.0000 C 0 0 | |
| 2244 -3.6365 5.9928 0.0000 N 0 0 | |
| 2245 -2.3350 5.2470 0.0000 C 0 0 | |
| 2246 -1.0361 5.9990 0.0000 N 0 0 | |
| 2247 0.2650 5.2510 0.0000 C 0 0 | |
| 2248 1.5642 6.0006 0.0000 C 0 0 | |
| 2249 2.8631 5.2504 0.0000 C 0 0 | |
| 2250 2.8628 3.7504 0.0000 C 0 0 | |
| 2251 3.9020 3.1502 0.0000 C 0 0 | |
| 2252 1.5637 3.0006 0.0000 C 0 0 | |
| 2253 0.2648 3.7509 0.0000 C 0 0 | |
| 2254 1.5634 1.4998 0.0000 S 0 0 | |
| 2255 2.6021 0.8990 0.0000 O 0 0 | |
| 2256 0.5238 0.9004 0.0000 O 0 0 | |
| 2257 1.5626 0.2998 0.0000 N 0 0 | |
| 2258 -2.3301 3.7470 0.0000 N 0 0 | |
| 2259 1 2 1 0 | |
| 2260 2 3 1 0 | |
| 2261 3 4 1 0 | |
| 2262 4 5 2 0 | |
| 2263 5 6 1 0 | |
| 2264 6 7 2 0 | |
| 2265 7 8 1 0 | |
| 2266 7 9 1 0 | |
| 2267 9 10 1 0 | |
| 2268 9 11 1 0 | |
| 2269 11 12 2 0 | |
| 2270 6 12 1 0 | |
| 2271 12 13 1 0 | |
| 2272 3 13 2 0 | |
| 2273 2 14 1 0 | |
| 2274 14 15 1 0 | |
| 2275 15 16 2 0 | |
| 2276 16 17 1 0 | |
| 2277 17 18 2 0 | |
| 2278 18 19 1 0 | |
| 2279 19 20 1 0 | |
| 2280 20 21 1 0 | |
| 2281 21 22 2 0 | |
| 2282 22 23 1 0 | |
| 2283 23 24 1 0 | |
| 2284 23 25 2 0 | |
| 2285 25 26 1 0 | |
| 2286 20 26 2 0 | |
| 2287 25 27 1 0 | |
| 2288 27 28 2 0 | |
| 2289 27 29 2 0 | |
| 2290 27 30 1 0 | |
| 2291 18 31 1 0 | |
| 2292 14 31 2 0 | |
| 2293 M END | |
| 2294 > <mr_id> | |
| 2295 4303161 | |
| 2296 | |
| 2297 > <SMI> | |
| 2298 CN(c1ccc2c(C)n(C)nc2c1)c3ccnc(Nc4ccc(C)c(c4)S(=O)(=O)N)n3 | |
| 2299 | |
| 2300 $$$$ | |
| 2301 | |
| 2302 SciTegic01171120562D | |
| 2303 | |
| 2304 37 41 0 0 0 0 999 V2000 | |
| 2305 2.3383 -1.3500 0.0000 C 0 0 | |
| 2306 1.2990 -0.7500 0.0000 N 0 0 | |
| 2307 1.2990 0.7500 0.0000 C 0 0 | |
| 2308 0.0000 1.5000 0.0000 C 0 0 | |
| 2309 -1.2990 0.7500 0.0000 N 0 0 | |
| 2310 -2.6003 1.4977 0.0000 C 0 0 | |
| 2311 -3.8990 0.7455 0.0000 C 0 0 | |
| 2312 -5.2007 1.4909 0.0000 C 0 0 | |
| 2313 -6.4972 0.7364 0.0000 C 0 0 | |
| 2314 -6.4920 -0.7636 0.0000 C 0 0 | |
| 2315 -5.1903 -1.5091 0.0000 C 0 0 | |
| 2316 -3.8939 -0.7546 0.0000 C 0 0 | |
| 2317 -7.7876 -1.5212 0.0000 C 0 0 | |
| 2318 -8.8299 -0.9266 0.0000 O 0 0 | |
| 2319 -7.7802 -3.0220 0.0000 N 0 0 | |
| 2320 -9.0758 -3.7796 0.0000 C 0 0 | |
| 2321 -9.0707 -5.2796 0.0000 C 0 0 | |
| 2322 -10.3671 -6.0341 0.0000 C 0 0 | |
| 2323 -11.6687 -5.2886 0.0000 C 0 0 | |
| 2324 -12.7059 -5.8922 0.0000 C 0 0 | |
| 2325 -11.6740 -3.7886 0.0000 C 0 0 | |
| 2326 -12.9748 -3.0401 0.0000 N 0 0 | |
| 2327 -12.9779 -1.5393 0.0000 C 0 0 | |
| 2328 -14.2769 -0.7892 0.0000 N 0 0 | |
| 2329 -14.2770 0.7108 0.0000 C 0 0 | |
| 2330 -12.9780 1.4608 0.0000 C 0 0 | |
| 2331 -11.6789 0.7109 0.0000 C 0 0 | |
| 2332 -11.6789 -0.7891 0.0000 N 0 0 | |
| 2333 -10.3792 1.4613 0.0000 C 0 0 | |
| 2334 -10.3768 2.9613 0.0000 C 0 0 | |
| 2335 -9.0766 3.7093 0.0000 C 0 0 | |
| 2336 -7.7787 2.9573 0.0000 C 0 0 | |
| 2337 -7.7811 1.4573 0.0000 N 0 0 | |
| 2338 -9.0813 0.7093 0.0000 C 0 0 | |
| 2339 -10.3776 -3.0341 0.0000 C 0 0 | |
| 2340 -1.2990 -0.7500 0.0000 C 0 0 | |
| 2341 0.0000 -1.5000 0.0000 C 0 0 | |
| 2342 1 2 1 0 | |
| 2343 2 3 1 0 | |
| 2344 3 4 1 0 | |
| 2345 4 5 1 0 | |
| 2346 5 6 1 0 | |
| 2347 6 7 1 0 | |
| 2348 7 8 1 0 | |
| 2349 8 9 2 0 | |
| 2350 9 10 1 0 | |
| 2351 10 11 2 0 | |
| 2352 11 12 1 0 | |
| 2353 7 12 2 0 | |
| 2354 10 13 1 0 | |
| 2355 13 14 2 0 | |
| 2356 13 15 1 0 | |
| 2357 15 16 1 0 | |
| 2358 16 17 1 0 | |
| 2359 17 18 2 0 | |
| 2360 18 19 1 0 | |
| 2361 19 20 1 0 | |
| 2362 19 21 2 0 | |
| 2363 21 22 1 0 | |
| 2364 22 23 1 0 | |
| 2365 23 24 1 0 | |
| 2366 24 25 2 0 | |
| 2367 25 26 1 0 | |
| 2368 26 27 2 0 | |
| 2369 27 28 1 0 | |
| 2370 23 28 2 0 | |
| 2371 27 29 1 0 | |
| 2372 29 30 1 0 | |
| 2373 30 31 2 0 | |
| 2374 31 32 1 0 | |
| 2375 32 33 2 0 | |
| 2376 33 34 1 0 | |
| 2377 29 34 2 0 | |
| 2378 21 35 1 0 | |
| 2379 16 35 2 0 | |
| 2380 5 36 1 0 | |
| 2381 36 37 1 0 | |
| 2382 2 37 1 0 | |
| 2383 M END | |
| 2384 > <mr_id> | |
| 2385 2087 | |
| 2386 | |
| 2387 > <SMI> | |
| 2388 CN1CCN(Cc2ccc(cc2)C(=O)Nc3ccc(C)c(Nc4nccc(n4)c5cccnc5)c3)CC1 | |
| 2389 | |
| 2390 $$$$ | |
| 2391 | |
| 2392 SciTegic01171120562D | |
| 2393 | |
| 2394 27 29 0 0 0 0 999 V2000 | |
| 2395 4.0391 -6.2662 0.0000 N 0 0 | |
| 2396 3.3372 -5.2929 0.0000 C 0 0 | |
| 2397 3.8056 -3.8679 0.0000 N 0 0 | |
| 2398 2.5951 -3.0039 0.0000 C 0 0 | |
| 2399 2.5973 -1.5031 0.0000 N 0 0 | |
| 2400 1.2990 -0.7500 0.0000 C 0 0 | |
| 2401 1.2990 0.7500 0.0000 C 0 0 | |
| 2402 0.0000 1.5000 0.0000 C 0 0 | |
| 2403 -1.2990 0.7500 0.0000 C 0 0 | |
| 2404 -1.2990 -0.7500 0.0000 C 0 0 | |
| 2405 0.0000 -1.5000 0.0000 C 0 0 | |
| 2406 -2.5988 1.5004 0.0000 S 0 0 | |
| 2407 -2.5996 2.7004 0.0000 O 0 0 | |
| 2408 -3.6378 0.9001 0.0000 O 0 0 | |
| 2409 -3.6383 2.0999 0.0000 N 0 0 | |
| 2410 1.3786 -3.8595 0.0000 N 0 0 | |
| 2411 1.8372 -5.2877 0.0000 N 0 0 | |
| 2412 0.9498 -6.4949 0.0000 C 0 0 | |
| 2413 1.4321 -7.5937 0.0000 O 0 0 | |
| 2414 -0.5420 -6.3307 0.0000 C 0 0 | |
| 2415 -1.4322 -7.5380 0.0000 C 0 0 | |
| 2416 -0.9518 -8.6377 0.0000 F 0 0 | |
| 2417 -2.9229 -7.3709 0.0000 C 0 0 | |
| 2418 -3.5234 -5.9963 0.0000 C 0 0 | |
| 2419 -2.6333 -4.7890 0.0000 C 0 0 | |
| 2420 -1.1427 -4.9561 0.0000 C 0 0 | |
| 2421 -0.4306 -3.9902 0.0000 F 0 0 | |
| 2422 1 2 1 0 | |
| 2423 2 3 2 0 | |
| 2424 3 4 1 0 | |
| 2425 4 5 1 0 | |
| 2426 5 6 1 0 | |
| 2427 6 7 1 0 | |
| 2428 7 8 2 0 | |
| 2429 8 9 1 0 | |
| 2430 9 10 2 0 | |
| 2431 10 11 1 0 | |
| 2432 6 11 2 0 | |
| 2433 9 12 1 0 | |
| 2434 12 13 2 0 | |
| 2435 12 14 2 0 | |
| 2436 12 15 1 0 | |
| 2437 4 16 2 0 | |
| 2438 16 17 1 0 | |
| 2439 2 17 1 0 | |
| 2440 17 18 1 0 | |
| 2441 18 19 2 0 | |
| 2442 18 20 1 0 | |
| 2443 20 21 1 0 | |
| 2444 21 22 1 0 | |
| 2445 21 23 2 0 | |
| 2446 23 24 1 0 | |
| 2447 24 25 2 0 | |
| 2448 25 26 1 0 | |
| 2449 20 26 2 0 | |
| 2450 26 27 1 0 | |
| 2451 M END | |
| 2452 > <mr_id> | |
| 2453 4197090 | |
| 2454 | |
| 2455 > <SMI> | |
| 2456 Nc1nc(Nc2ccc(cc2)S(=O)(=O)N)nn1C(=O)c3c(F)cccc3F | |
| 2457 | |
| 2458 $$$$ | |
| 2459 | |
| 2460 SciTegic01171120562D | |
| 2461 | |
| 2462 40 44 0 0 0 0 999 V2000 | |
| 2463 -12.6605 -0.2645 0.0000 C 0 0 | |
| 2464 -11.9527 -1.2335 0.0000 S 0 0 | |
| 2465 -12.4383 -2.3308 0.0000 O 0 0 | |
| 2466 -13.1458 -1.3618 0.0000 O 0 0 | |
| 2467 -10.4605 -1.0723 0.0000 C 0 0 | |
| 2468 -9.8531 0.3001 0.0000 C 0 0 | |
| 2469 -8.3610 0.4613 0.0000 N 0 0 | |
| 2470 -7.7536 1.8337 0.0000 C 0 0 | |
| 2471 -6.2640 1.9946 0.0000 C 0 0 | |
| 2472 -5.5150 3.2942 0.0000 C 0 0 | |
| 2473 -4.0476 2.9835 0.0000 C 0 0 | |
| 2474 -3.9086 1.5029 0.0000 C 0 0 | |
| 2475 -5.2594 0.8807 0.0000 O 0 0 | |
| 2476 -2.6111 0.7486 0.0000 C 0 0 | |
| 2477 -2.6111 -0.7486 0.0000 C 0 0 | |
| 2478 -1.2964 -1.4973 0.0000 C 0 0 | |
| 2479 0.0000 -0.7486 0.0000 C 0 0 | |
| 2480 1.2964 -1.4973 0.0000 N 0 0 | |
| 2481 2.5929 -0.7486 0.0000 C 0 0 | |
| 2482 2.5929 0.7486 0.0000 N 0 0 | |
| 2483 1.2964 1.4973 0.0000 C 0 0 | |
| 2484 1.2995 2.9981 0.0000 N 0 0 | |
| 2485 2.6003 3.7467 0.0000 C 0 0 | |
| 2486 2.6056 5.2467 0.0000 C 0 0 | |
| 2487 3.9072 5.9922 0.0000 C 0 0 | |
| 2488 5.2037 5.2377 0.0000 C 0 0 | |
| 2489 6.5045 5.9863 0.0000 O 0 0 | |
| 2490 6.5075 7.4872 0.0000 C 0 0 | |
| 2491 7.8083 8.2357 0.0000 C 0 0 | |
| 2492 7.8136 9.7358 0.0000 C 0 0 | |
| 2493 9.1152 10.4813 0.0000 C 0 0 | |
| 2494 10.4116 9.7268 0.0000 C 0 0 | |
| 2495 10.4065 8.2268 0.0000 C 0 0 | |
| 2496 11.4437 7.6233 0.0000 F 0 0 | |
| 2497 9.1049 7.4813 0.0000 C 0 0 | |
| 2498 5.1985 3.7377 0.0000 C 0 0 | |
| 2499 6.2356 3.1342 0.0000 Cl 0 0 | |
| 2500 3.8969 2.9922 0.0000 C 0 0 | |
| 2501 0.0000 0.7486 0.0000 C 0 0 | |
| 2502 -1.2964 1.4973 0.0000 C 0 0 | |
| 2503 1 2 1 0 | |
| 2504 2 3 2 0 | |
| 2505 2 4 2 0 | |
| 2506 2 5 1 0 | |
| 2507 5 6 1 0 | |
| 2508 6 7 1 0 | |
| 2509 7 8 1 0 | |
| 2510 8 9 1 0 | |
| 2511 9 10 2 0 | |
| 2512 10 11 1 0 | |
| 2513 11 12 2 0 | |
| 2514 12 13 1 0 | |
| 2515 9 13 1 0 | |
| 2516 12 14 1 0 | |
| 2517 14 15 1 0 | |
| 2518 15 16 2 0 | |
| 2519 16 17 1 0 | |
| 2520 17 18 2 0 | |
| 2521 18 19 1 0 | |
| 2522 19 20 2 0 | |
| 2523 20 21 1 0 | |
| 2524 21 22 1 0 | |
| 2525 22 23 1 0 | |
| 2526 23 24 1 0 | |
| 2527 24 25 2 0 | |
| 2528 25 26 1 0 | |
| 2529 26 27 1 0 | |
| 2530 27 28 1 0 | |
| 2531 28 29 1 0 | |
| 2532 29 30 1 0 | |
| 2533 30 31 2 0 | |
| 2534 31 32 1 0 | |
| 2535 32 33 2 0 | |
| 2536 33 34 1 0 | |
| 2537 33 35 1 0 | |
| 2538 29 35 2 0 | |
| 2539 26 36 2 0 | |
| 2540 36 37 1 0 | |
| 2541 36 38 1 0 | |
| 2542 23 38 2 0 | |
| 2543 21 39 2 0 | |
| 2544 17 39 1 0 | |
| 2545 39 40 1 0 | |
| 2546 14 40 2 0 | |
| 2547 M END | |
| 2548 > <mr_id> | |
| 2549 2424686 | |
| 2550 | |
| 2551 > <SMI> | |
| 2552 CS(=O)(=O)CCNCc1ccc(o1)c2ccc3ncnc(Nc4ccc(OCc5cccc(F)c5)c(Cl)c4)c3c2 | |
| 2553 | |
| 2554 $$$$ | |
| 2555 | |
| 2556 SciTegic01171120562D | |
| 2557 | |
| 2558 35 40 0 0 1 0 999 V2000 | |
| 2559 -8.6033 -1.2070 0.0000 C 0 0 | |
| 2560 -7.5631 -0.6087 0.0000 N 0 0 | |
| 2561 -7.5616 0.5913 0.0000 C 0 0 | |
| 2562 -6.2641 -1.3603 0.0000 C 0 0 | |
| 2563 -4.9600 -0.6100 0.0000 C 0 0 2 0 0 0 | |
| 2564 -3.6300 -1.3900 0.0000 C 0 0 | |
| 2565 -2.2900 -0.6200 0.0000 C 0 0 | |
| 2566 -0.9500 -1.3900 0.0000 N 0 0 | |
| 2567 0.2800 -0.4900 0.0000 C 0 0 | |
| 2568 1.5200 -1.4000 0.0000 C 0 0 | |
| 2569 2.8600 -0.6200 0.0000 C 0 0 | |
| 2570 2.8600 0.9100 0.0000 C 0 0 | |
| 2571 4.3300 1.3900 0.0000 C 0 0 | |
| 2572 4.6977 2.5323 0.0000 O 0 0 | |
| 2573 5.2300 0.1400 0.0000 N 0 0 | |
| 2574 4.3300 -1.0900 0.0000 C 0 0 | |
| 2575 4.7095 -2.2284 0.0000 O 0 0 | |
| 2576 1.5200 1.6700 0.0000 C 0 0 | |
| 2577 0.2800 0.7700 0.0000 C 0 0 | |
| 2578 -0.9500 1.6700 0.0000 N 0 0 | |
| 2579 -2.2700 0.9100 0.0000 C 0 0 | |
| 2580 -3.6200 1.6800 0.0000 C 0 0 | |
| 2581 -4.9500 0.9200 0.0000 O 0 0 | |
| 2582 -0.4800 3.1200 0.0000 C 0 0 | |
| 2583 -1.2400 4.4600 0.0000 C 0 0 | |
| 2584 -0.4700 5.8000 0.0000 C 0 0 | |
| 2585 1.0500 5.8000 0.0000 C 0 0 | |
| 2586 1.8200 4.4600 0.0000 C 0 0 | |
| 2587 1.0500 3.1200 0.0000 C 0 0 | |
| 2588 1.0400 -2.8600 0.0000 C 0 0 | |
| 2589 1.8200 -4.2000 0.0000 C 0 0 | |
| 2590 1.0400 -5.5400 0.0000 C 0 0 | |
| 2591 -0.4900 -5.5300 0.0000 C 0 0 | |
| 2592 -1.2500 -4.1900 0.0000 C 0 0 | |
| 2593 -0.4800 -2.8600 0.0000 C 0 0 | |
| 2594 1 2 1 0 | |
| 2595 2 3 1 0 | |
| 2596 2 4 1 0 | |
| 2597 5 4 1 1 | |
| 2598 5 6 1 0 | |
| 2599 6 7 1 0 | |
| 2600 7 8 1 0 | |
| 2601 8 9 1 0 | |
| 2602 9 10 2 0 | |
| 2603 10 11 1 0 | |
| 2604 11 12 2 0 | |
| 2605 12 13 1 0 | |
| 2606 13 14 2 0 | |
| 2607 13 15 1 0 | |
| 2608 15 16 1 0 | |
| 2609 11 16 1 0 | |
| 2610 16 17 2 0 | |
| 2611 12 18 1 0 | |
| 2612 18 19 2 0 | |
| 2613 19 20 1 0 | |
| 2614 20 21 1 0 | |
| 2615 21 22 1 0 | |
| 2616 22 23 1 0 | |
| 2617 5 23 1 0 | |
| 2618 20 24 1 0 | |
| 2619 24 25 2 0 | |
| 2620 25 26 1 0 | |
| 2621 26 27 2 0 | |
| 2622 27 28 1 0 | |
| 2623 28 29 2 0 | |
| 2624 18 29 1 0 | |
| 2625 24 29 1 0 | |
| 2626 10 30 1 0 | |
| 2627 30 31 1 0 | |
| 2628 31 32 2 0 | |
| 2629 32 33 1 0 | |
| 2630 33 34 2 0 | |
| 2631 34 35 1 0 | |
| 2632 8 35 1 0 | |
| 2633 30 35 2 0 | |
| 2634 M END | |
| 2635 > <mr_id> | |
| 2636 67 | |
| 2637 | |
| 2638 > <SMI> | |
| 2639 CN(C)C[C@@H]1CCn2cc(C3=C(C(=O)NC3=O)c4cn(CCO1)c5ccccc45)c6ccccc26 | |
| 2640 | |
| 2641 $$$$ | |
| 2642 | |
| 2643 SciTegic01171120562D | |
| 2644 | |
| 2645 41 45 0 0 0 0 999 V2000 | |
| 2646 -3.9072 2.7019 0.0000 C 0 0 | |
| 2647 -3.9091 1.5019 0.0000 O 0 0 | |
| 2648 -2.6111 0.7486 0.0000 C 0 0 | |
| 2649 -1.2964 1.4973 0.0000 C 0 0 | |
| 2650 0.0000 0.7486 0.0000 C 0 0 | |
| 2651 1.2964 1.4973 0.0000 C 0 0 | |
| 2652 2.5929 0.7486 0.0000 N 0 0 | |
| 2653 2.5929 -0.7486 0.0000 C 0 0 | |
| 2654 1.2964 -1.4973 0.0000 N 0 0 | |
| 2655 0.0000 -0.7486 0.0000 C 0 0 | |
| 2656 -1.2964 -1.4973 0.0000 C 0 0 | |
| 2657 -2.6111 -0.7486 0.0000 C 0 0 | |
| 2658 -3.9091 -1.5019 0.0000 O 0 0 | |
| 2659 -3.9067 -3.0027 0.0000 C 0 0 | |
| 2660 -5.2049 -3.7560 0.0000 C 0 0 | |
| 2661 -5.2025 -5.2568 0.0000 C 0 0 | |
| 2662 -6.5006 -6.0101 0.0000 N 0 0 | |
| 2663 -6.5005 -7.5101 0.0000 C 0 0 | |
| 2664 -7.7994 -8.2603 0.0000 C 0 0 | |
| 2665 -9.0986 -7.5105 0.0000 C 0 0 | |
| 2666 -9.0988 -6.0105 0.0000 C 0 0 | |
| 2667 -7.7999 -5.2603 0.0000 C 0 0 | |
| 2668 1.2964 2.9980 0.0000 N 0 0 | |
| 2669 2.5942 3.7503 0.0000 C 0 0 | |
| 2670 2.5918 5.2503 0.0000 C 0 0 | |
| 2671 1.2915 5.9981 0.0000 N 0 0 | |
| 2672 -0.0063 5.2460 0.0000 C 0 0 | |
| 2673 -0.0038 3.7460 0.0000 C 0 0 | |
| 2674 1.2859 7.4990 0.0000 C 0 0 | |
| 2675 2.3231 8.1025 0.0000 O 0 0 | |
| 2676 -0.0161 8.2454 0.0000 N 0 0 | |
| 2677 -0.0217 9.7462 0.0000 C 0 0 | |
| 2678 -1.3220 10.4941 0.0000 C 0 0 | |
| 2679 -1.3245 11.9941 0.0000 C 0 0 | |
| 2680 -0.0267 12.7463 0.0000 C 0 0 | |
| 2681 -0.0261 14.2471 0.0000 O 0 0 | |
| 2682 1.2735 14.9979 0.0000 C 0 0 | |
| 2683 1.2739 16.1979 0.0000 C 0 0 | |
| 2684 2.3127 14.3978 0.0000 C 0 0 | |
| 2685 1.2736 11.9985 0.0000 C 0 0 | |
| 2686 1.2761 10.4985 0.0000 C 0 0 | |
| 2687 1 2 1 0 | |
| 2688 2 3 1 0 | |
| 2689 3 4 1 0 | |
| 2690 4 5 2 0 | |
| 2691 5 6 1 0 | |
| 2692 6 7 2 0 | |
| 2693 7 8 1 0 | |
| 2694 8 9 2 0 | |
| 2695 9 10 1 0 | |
| 2696 5 10 1 0 | |
| 2697 10 11 2 0 | |
| 2698 11 12 1 0 | |
| 2699 3 12 2 0 | |
| 2700 12 13 1 0 | |
| 2701 13 14 1 0 | |
| 2702 14 15 1 0 | |
| 2703 15 16 1 0 | |
| 2704 16 17 1 0 | |
| 2705 17 18 1 0 | |
| 2706 18 19 1 0 | |
| 2707 19 20 1 0 | |
| 2708 20 21 1 0 | |
| 2709 21 22 1 0 | |
| 2710 17 22 1 0 | |
| 2711 6 23 1 0 | |
| 2712 23 24 1 0 | |
| 2713 24 25 1 0 | |
| 2714 25 26 1 0 | |
| 2715 26 27 1 0 | |
| 2716 27 28 1 0 | |
| 2717 23 28 1 0 | |
| 2718 26 29 1 0 | |
| 2719 29 30 2 0 | |
| 2720 29 31 1 0 | |
| 2721 31 32 1 0 | |
| 2722 32 33 1 0 | |
| 2723 33 34 2 0 | |
| 2724 34 35 1 0 | |
| 2725 35 36 1 0 | |
| 2726 36 37 1 0 | |
| 2727 37 38 1 0 | |
| 2728 37 39 1 0 | |
| 2729 35 40 2 0 | |
| 2730 40 41 1 0 | |
| 2731 32 41 2 0 | |
| 2732 M END | |
| 2733 > <mr_id> | |
| 2734 4291116 | |
| 2735 | |
| 2736 > <SMI> | |
| 2737 COc1cc2c(ncnc2cc1OCCCN3CCCCC3)N4CCN(CC4)C(=O)Nc5ccc(OC(C)C)cc5 | |
| 2738 | |
| 2739 $$$$ | |
| 2740 | |
| 2741 SciTegic01171120562D | |
| 2742 | |
| 2743 34 38 0 0 0 0 999 V2000 | |
| 2744 -5.7794 -9.7727 0.0000 O 0 0 | |
| 2745 -4.8342 -9.0333 0.0000 C 0 0 | |
| 2746 -3.7215 -9.4825 0.0000 O 0 0 | |
| 2747 -5.0445 -7.5473 0.0000 C 0 0 | |
| 2748 -6.4347 -6.9838 0.0000 C 0 0 | |
| 2749 -6.6418 -5.4982 0.0000 C 0 0 | |
| 2750 -5.4588 -4.5759 0.0000 C 0 0 | |
| 2751 -5.6629 -3.0890 0.0000 N 0 0 | |
| 2752 -4.4777 -2.1678 0.0000 C 0 0 | |
| 2753 -4.6909 -0.7107 0.0000 N 0 0 | |
| 2754 -3.5360 0.2310 0.0000 C 0 0 | |
| 2755 -2.1322 -0.3021 0.0000 C 0 0 | |
| 2756 -1.1017 0.7996 0.0000 C 0 0 | |
| 2757 0.4087 0.6930 0.0000 N 0 0 | |
| 2758 1.2438 -0.5686 0.0000 C 0 0 | |
| 2759 2.7297 -0.3578 0.0000 C 0 0 | |
| 2760 3.5918 -1.5905 0.0000 C 0 0 | |
| 2761 3.0835 -2.6775 0.0000 F 0 0 | |
| 2762 5.0862 -1.4619 0.0000 C 0 0 | |
| 2763 5.7221 -0.1033 0.0000 C 0 0 | |
| 2764 4.8635 1.1267 0.0000 C 0 0 | |
| 2765 3.3690 0.9981 0.0000 C 0 0 | |
| 2766 2.6835 1.9830 0.0000 F 0 0 | |
| 2767 0.7996 -1.9901 0.0000 C 0 0 | |
| 2768 1.9546 -2.9496 0.0000 C 0 0 | |
| 2769 1.7236 -4.4422 0.0000 C 0 0 | |
| 2770 2.6594 -5.1934 0.0000 Cl 0 0 | |
| 2771 0.3554 -4.9752 0.0000 C 0 0 | |
| 2772 -0.8174 -3.9980 0.0000 C 0 0 | |
| 2773 -0.5686 -2.5587 0.0000 C 0 0 | |
| 2774 -1.8835 -1.8124 0.0000 C 0 0 | |
| 2775 -3.0918 -2.7364 0.0000 N 0 0 | |
| 2776 -4.0686 -5.1394 0.0000 C 0 0 | |
| 2777 -3.8615 -6.6251 0.0000 C 0 0 | |
| 2778 1 2 1 0 | |
| 2779 2 3 2 0 | |
| 2780 2 4 1 0 | |
| 2781 4 5 1 0 | |
| 2782 5 6 2 0 | |
| 2783 6 7 1 0 | |
| 2784 7 8 1 0 | |
| 2785 8 9 1 0 | |
| 2786 9 10 1 0 | |
| 2787 10 11 2 0 | |
| 2788 11 12 1 0 | |
| 2789 12 13 1 0 | |
| 2790 13 14 1 0 | |
| 2791 14 15 2 0 | |
| 2792 15 16 1 0 | |
| 2793 16 17 1 0 | |
| 2794 17 18 1 0 | |
| 2795 17 19 2 0 | |
| 2796 19 20 1 0 | |
| 2797 20 21 2 0 | |
| 2798 21 22 1 0 | |
| 2799 16 22 2 0 | |
| 2800 22 23 1 0 | |
| 2801 15 24 1 0 | |
| 2802 24 25 2 0 | |
| 2803 25 26 1 0 | |
| 2804 26 27 1 0 | |
| 2805 26 28 2 0 | |
| 2806 28 29 1 0 | |
| 2807 29 30 2 0 | |
| 2808 24 30 1 0 | |
| 2809 30 31 1 0 | |
| 2810 12 31 2 0 | |
| 2811 31 32 1 0 | |
| 2812 9 32 2 0 | |
| 2813 7 33 2 0 | |
| 2814 33 34 1 0 | |
| 2815 4 34 2 0 | |
| 2816 M END | |
| 2817 > <mr_id> | |
| 2818 4297285 | |
| 2819 | |
| 2820 > <SMI> | |
| 2821 OC(=O)c1ccc(Nc2ncc3CN=C(c4c(F)cccc4F)c5cc(Cl)ccc5-c3n2)cc1 | |
| 2822 | |
| 2823 $$$$ |