smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CN(Cc1cc(C[C@H]2C[NH2+]CC[C@H]2CC(=O)NC2CCCCC2)no1)Cc1ccccc1 ZINC000008623785 291367865 /nfs/dbraw/zinc/36/78/65/291367865.db2.gz WDMOBNHDQGQOLM-VXKWHMMOSA-N 1 0 438.616 3.914 40 0 biogenic,in-vitro IHABRO CCc1ccc2[nH]c(=O)c(CN(Cc3ccccc3)C(=S)NCCC[NH+](C)C)cc2c1 ZINC000006197822 193891477 /nfs/dbraw/zinc/89/14/77/193891477.db2.gz CZEYOHGDURESET-UHFFFAOYSA-N 1 0 436.625 3.919 40 0 IHABRO CC(C)Oc1cccc(C[NH+]2CCC(O)(Cn3nc(-c4cccs4)ccc3=O)CC2)c1 ZINC000012186621 519782999 /nfs/dbraw/zinc/78/29/99/519782999.db2.gz HSQZKPPIOVGHIF-UHFFFAOYSA-N 1 0 439.581 3.786 40 0 IHABRO CC1=C[C@@H](C[NH+]2CCC(C(N)=O)CC2)[C@H](C(C)C)C[C@H]1Cc1nnc(-c2ccncc2)o1 ZINC000035442659 520880426 /nfs/dbraw/zinc/88/04/26/520880426.db2.gz YXBRLQISXRFFAJ-FKBYEOEOSA-N 1 0 437.588 3.726 40 0 biogenic,in-vitro IHABRO CCOc1ncc([C@]2(O)CCC[C@H]3C[N@H+](Cc4cc(F)cc(F)c4)C[C@@H]32)c(OCC)n1 ZINC000012233429 521610736 /nfs/dbraw/zinc/61/07/36/521610736.db2.gz HEGQRLOIFZGHRL-ITSWEJNFSA-N 1 0 433.499 3.672 40 0 IHABRO CCOC(=O)Oc1ccc([C@@H](C[NH2+]C(C)C)OC(=O)OCC)cc1OC(=O)OCC ZINC000005830544 556067333 /nfs/dbraw/zinc/06/73/33/556067333.db2.gz MKFWHCDCVRHFGH-QGZVFWFLSA-N 1 0 427.450 3.969 40 0 IHABRO COc1ccccc1N(C[C@@H](O)C[NH+]1[C@H](C)CCC[C@H]1C)S(=O)(=O)c1ccccc1 ZINC000008754142 556210678 /nfs/dbraw/zinc/21/06/78/556210678.db2.gz KEEHFUFQYWCYRH-AQNXPRMDSA-N 1 0 432.586 3.514 40 0 IHABRO COc1ccc2[nH]cc(CC[NH2+]C[C@H]3C(=O)O[C@@H]4CC5=CCC[C@H](C)[C@@]5(C)[C@@H](O)[C@@H]43)c2c1 ZINC000008762995 556211627 /nfs/dbraw/zinc/21/16/27/556211627.db2.gz BJRTZLZJYHGJHK-AHXHASAGSA-N 1 0 438.568 3.594 40 0 IHABRO CC(=O)N[C@H](C)c1ccc([C@H](O)C[NH+]2CCC3(CC2)C[C@H](O)c2cc(C)ccc2O3)cc1 ZINC000036719504 556309622 /nfs/dbraw/zinc/30/96/22/556309622.db2.gz MERJWJWNRNHRHK-PUZWTLIVSA-N 1 0 438.568 3.576 40 0 IHABRO O=C(NC[C@@H]1CCCO1)c1ccccc1NC(=O)C1CC[NH+](Cc2ccccc2F)CC1 ZINC000039755358 556439062 /nfs/dbraw/zinc/43/90/62/556439062.db2.gz UYLAGBMFQPCBNL-FQEVSTJZSA-N 1 0 439.531 3.585 40 0 IHABRO COCCNC(=O)c1ccccc1NC(=O)[C@H]1CCC[N@H+](Cc2ccccc2Cl)C1 ZINC000030939977 556515949 /nfs/dbraw/zinc/51/59/49/556515949.db2.gz LOLBPKNBWWNLDK-SFHVURJKSA-N 1 0 429.948 3.567 40 0 IHABRO Cn1c2ccc(COc3ccc(C[NH2+]CCCSc4ncccn4)cc3)cc2n(C)c1=O ZINC000013568141 556520697 /nfs/dbraw/zinc/52/06/97/556520697.db2.gz RWJBBGBUUUQTSH-UHFFFAOYSA-N 1 0 449.580 3.518 40 0 IHABRO O=C(NCc1ccc(CN2CCOCC2)cc1)[C@@H]1CCC[N@@H+](Cc2ccccc2Cl)C1 ZINC000038830739 556621789 /nfs/dbraw/zinc/62/17/89/556621789.db2.gz IVGZEJHKQXDHTA-HSZRJFAPSA-N 1 0 442.003 3.701 40 0 IHABRO CC[C@@H](NC(=O)C1CC[NH+](Cc2cccc(C)c2)CC1)c1ccc(S(C)(=O)=O)cc1 ZINC000044856974 556672921 /nfs/dbraw/zinc/67/29/21/556672921.db2.gz PUQBQIIFOLBSTA-HSZRJFAPSA-N 1 0 428.598 3.878 40 0 IHABRO Cc1cc(-c2cnc3cc(C)nn3c2[C@H]2CCC[N@@H+](CC(=O)N(C(C)C)C(C)C)C2)on1 ZINC000019124116 556702552 /nfs/dbraw/zinc/70/25/52/556702552.db2.gz OTWHISXVBUPTTA-IBGZPJMESA-N 1 0 438.576 3.826 40 0 IHABRO Cc1ccc(C(=O)N2CCC[C@H](c3nc4c(c(=O)[nH]3)C[N@H+](Cc3cccs3)CC4)C2)cc1 ZINC000019135211 556705727 /nfs/dbraw/zinc/70/57/27/556705727.db2.gz AIPFSPLTDSUUJE-IBGZPJMESA-N 1 0 448.592 3.718 40 0 IHABRO Cc1ccc(OC[C@@H](O)C[N@@H+](C)Cc2ccc(OCCCN3CCCC3=O)cc2)c(C)c1 ZINC000257231728 556709369 /nfs/dbraw/zinc/70/93/69/556709369.db2.gz GHYQEXOZEBUGPM-QHCPKHFHSA-N 1 0 440.584 3.566 40 0 IHABRO COc1ccc(C2(C(=O)N3CC[C@@](O)(C[N@H+](C)Cc4ccc(F)cc4)C3)CCCC2)cc1 ZINC000257264396 556713012 /nfs/dbraw/zinc/71/30/12/556713012.db2.gz LUEDHGXBTTUZQQ-RUZDIDTESA-N 1 0 440.559 3.742 40 0 IHABRO COCC(=O)N[C@H](c1ccccn1)C1CC[NH+](Cc2cnc(-c3ccccc3C)nc2)CC1 ZINC000019237545 556722439 /nfs/dbraw/zinc/72/24/39/556722439.db2.gz ROCWPPBSTBOGDN-VWLOTQADSA-N 1 0 445.567 3.563 40 0 IHABRO CCOc1ccc2[nH]c(=O)c(CN(CC[NH+](C)C)C(=S)Nc3ccc(F)cc3)cc2c1 ZINC000000880698 556732531 /nfs/dbraw/zinc/73/25/31/556732531.db2.gz VINNGOWITGLUNO-UHFFFAOYSA-N 1 0 442.560 3.827 40 0 IHABRO COc1ccc2[nH]c(=O)c(CN(CC[NH+](C)C)C(=S)Nc3ccc(C)cc3C)cc2c1 ZINC000000885103 556736357 /nfs/dbraw/zinc/73/63/57/556736357.db2.gz TYDSBLTYHPPFJW-UHFFFAOYSA-N 1 0 438.597 3.914 40 0 IHABRO CC(C)C(=O)N(CC1CCCCC1)[C@H]1CCN(C(=O)[C@H]([NH3+])Cc2ccc(Cl)cc2)C1 ZINC000055168445 556736559 /nfs/dbraw/zinc/73/65/59/556736559.db2.gz FPBVVFJBCOBVPJ-FCHUYYIVSA-N 1 0 434.024 3.876 40 0 IHABRO O=C(CC1CCCC1)N1CCC[C@H](c2nc3c(c(=O)[nH]2)C[N@H+](Cc2cccs2)CC3)C1 ZINC000019343636 556741563 /nfs/dbraw/zinc/74/15/63/556741563.db2.gz QRWYQWJEVAFDPW-SFHVURJKSA-N 1 0 440.613 3.676 40 0 IHABRO O=C(C[N@@H+]1CCC[C@@H](c2ccccc2)C1)N1CCC(c2cc(=O)n3c(n2)CCCCC3)CC1 ZINC000019369947 556747331 /nfs/dbraw/zinc/74/73/31/556747331.db2.gz YTBFUVQUVUBMDQ-HSZRJFAPSA-N 1 0 448.611 3.555 40 0 IHABRO CC(C)c1cc(C(F)(F)F)n2nc([C@@H]3CCN(C(=O)C=C4CC[NH+](C)CC4)C3)cc2n1 ZINC000019452392 556763358 /nfs/dbraw/zinc/76/33/58/556763358.db2.gz WJOBEKSBHCUEBE-MRXNPFEDSA-N 1 0 435.494 3.839 40 0 IHABRO CC(C)c1ncc(CN2CCC([C@@H]3C[C@H](C(=O)Nc4ccc(F)cc4)C[N@@H+]3C)CC2)cn1 ZINC000019454000 556764323 /nfs/dbraw/zinc/76/43/23/556764323.db2.gz WWMAELAHMBLDAN-REWPJTCUSA-N 1 0 439.579 3.910 40 0 IHABRO CCC(=O)N1CCCc2cc([C@H](O)C[NH+]3CCC(O)(c4ccc(F)cc4)CC3)ccc21 ZINC000019498874 556770618 /nfs/dbraw/zinc/77/06/18/556770618.db2.gz QEFGDCQQAUQIJU-HSZRJFAPSA-N 1 0 426.532 3.532 40 0 IHABRO CCc1cc(CNC(=O)[C@@H]2C[N@H+](Cc3ccccc3)C[C@H]2C(=O)c2ccc(F)cc2)on1 ZINC000019522804 556780149 /nfs/dbraw/zinc/78/01/49/556780149.db2.gz ULMSJQQUTLDXQU-DHIUTWEWSA-N 1 0 435.499 3.623 40 0 IHABRO CC[NH+](CC)CCNc1nc(-c2ccncc2)nc2c1CN(Cc1ccccc1F)CC2 ZINC000019526413 556784598 /nfs/dbraw/zinc/78/45/98/556784598.db2.gz SWSOLCNPZMHXED-UHFFFAOYSA-N 1 0 434.563 3.990 40 0 IHABRO CCOC(=O)c1cnn2c1N[C@@H](C1CC[NH+](Cc3cccnc3)CC1)C[C@H]2C(F)(F)F ZINC000019530978 556791585 /nfs/dbraw/zinc/79/15/85/556791585.db2.gz QEYXYSFWZQGGFW-MSOLQXFVSA-N 1 0 437.466 3.655 40 0 IHABRO CCOc1ccc(C[N@@H+]2CCC[C@@](Cc3ccccc3-c3cncnc3)(C(N)=O)C2)cc1 ZINC000019533221 556793400 /nfs/dbraw/zinc/79/34/00/556793400.db2.gz DBEFMNHBMYTTBG-SANMLTNESA-N 1 0 430.552 3.853 40 0 IHABRO CCOc1ccc(C[N@@H+]2C[C@@H](c3ccc(OC)cc3)[C@H](c3cc(=O)[nH]c(C)n3)C2)cc1OC ZINC000019533934 556793538 /nfs/dbraw/zinc/79/35/38/556793538.db2.gz RBHKHJCXNVCXBJ-FCHUYYIVSA-N 1 0 449.551 3.877 40 0 IHABRO C[NH+]1CCC(c2nc([C@H]3CCCN(C(=O)c4csc5c4CCCC5)C3)cc(=O)[nH]2)CC1 ZINC000019588226 556823918 /nfs/dbraw/zinc/82/39/18/556823918.db2.gz DCFLIJCRVQOHIW-KRWDZBQOSA-N 1 0 440.613 3.952 40 0 IHABRO COc1cc(C[N@@H+]2CCC[C@H](c3n[nH]cc3-c3ccnc(N4CCCC4)n3)C2)cc(OC)c1 ZINC000019595100 556830697 /nfs/dbraw/zinc/83/06/97/556830697.db2.gz UTRJYKDWDFDSKO-IBGZPJMESA-N 1 0 448.571 3.864 40 0 IHABRO Cc1ccc2cc(CN(CC[NH+](C)C)C(=S)NCCc3ccccc3)c(=O)[nH]c2c1C ZINC000006410183 556835392 /nfs/dbraw/zinc/83/53/92/556835392.db2.gz ONFBDJIOMIBKMO-UHFFFAOYSA-N 1 0 436.625 3.626 40 0 IHABRO C[C@H]1CCC[N@H+](CCC(=O)N2CCC(c3ccc(C(=O)NC4CCCC4)cn3)CC2)C1 ZINC000019705866 556863187 /nfs/dbraw/zinc/86/31/87/556863187.db2.gz OMANCUDKWVIMDX-IBGZPJMESA-N 1 0 426.605 3.582 40 0 IHABRO CC(=O)N1CCc2nc([C@H]3CCC[N@H+](C)C3)nc(NCc3ccccc3OC(C)C)c2C1 ZINC000019711368 556875796 /nfs/dbraw/zinc/87/57/96/556875796.db2.gz GQQYLPWVLZEJIE-FQEVSTJZSA-N 1 0 437.588 3.590 40 0 IHABRO CCn1nc(C)c(C[N@@H+]2CCC[C@H](c3nc(C)c4c(n3)N(CC3CC3)C(=O)CC4)C2)c1C ZINC000019741494 556883958 /nfs/dbraw/zinc/88/39/58/556883958.db2.gz BFNUIRFJBFCKLV-FQEVSTJZSA-N 1 0 436.604 3.687 40 0 IHABRO Cc1nc([C@H]2CCCN2C(=O)C[NH+]2CCC(C)CC2)ncc1C(=O)Nc1ccc(F)cc1 ZINC000019755060 556898257 /nfs/dbraw/zinc/89/82/57/556898257.db2.gz XGGSULWFQGKYAE-OAQYLSRUSA-N 1 0 439.535 3.572 40 0 IHABRO O=C1N[C@@]2(COC3(C2)CC[NH+](Cc2ccc4nccnc4c2)CC3)Nc2ccc(Cl)cc21 ZINC000072325626 556902967 /nfs/dbraw/zinc/90/29/67/556902967.db2.gz RODAHFAHKWKTII-DEOSSOPVSA-N 1 0 449.942 3.590 40 0 IHABRO CCN(CC)c1ccc(/C=[N+]2\NC(=O)[C@@H](NC(=O)c3ccccc3)[C@@H]2c2ccccc2)cc1 ZINC000409052984 556931058 /nfs/dbraw/zinc/93/10/58/556931058.db2.gz FYMAEJZWVNEZKR-DQEYMECFSA-O 1 0 441.555 3.549 40 0 IHABRO COc1cccc(-c2noc([C@@H]3CC[N@H+](Cc4ccc(OC)c(OC)c4OC)C3)n2)c1 ZINC000072369911 556933747 /nfs/dbraw/zinc/93/37/47/556933747.db2.gz ZNXDPSAWPMPMEV-QGZVFWFLSA-N 1 0 425.485 3.761 40 0 IHABRO COc1cccc(-c2noc([C@@H]3CC[N@H+](Cc4cc(OC)c(OC)c(OC)c4)C3)n2)c1 ZINC000072369875 556933762 /nfs/dbraw/zinc/93/37/62/556933762.db2.gz ZSVVMOUBWZUQNN-QGZVFWFLSA-N 1 0 425.485 3.761 40 0 IHABRO COCCNC(=O)c1sc2ccccc2c1C[C@H]1CCC[N@@H+]1Cc1cn(C)nc1C ZINC000072370355 556934691 /nfs/dbraw/zinc/93/46/91/556934691.db2.gz KMCOWUWYSJCHCV-GOSISDBHSA-N 1 0 426.586 3.527 40 0 IHABRO Cc1ncc(C[N@@H+]2CCCC[C@@H]2Cc2c3ccccc3sc2C(=O)NCCO)s1 ZINC000072370503 556934967 /nfs/dbraw/zinc/93/49/67/556934967.db2.gz QKYWPLRIIPVFMT-MRXNPFEDSA-N 1 0 429.611 3.986 40 0 IHABRO COc1ccc([C@@H]2[C@H](NC(=O)c3ccc(C)cc3)C(=O)N/[N+]2=C\c2ccccc2Cl)cc1 ZINC000409055532 556938811 /nfs/dbraw/zinc/93/88/11/556938811.db2.gz CJWJASLZEAXRSK-LMOLPZMTSA-O 1 0 448.930 3.673 40 0 IHABRO CN(C)c1ncc(C[N@@H+]2CC[C@H](c3cc(CCOc4ccccc4Cl)n[nH]3)C2)cn1 ZINC000072371489 556938957 /nfs/dbraw/zinc/93/89/57/556938957.db2.gz ZSLKTMZKTNDKHY-KRWDZBQOSA-N 1 0 426.952 3.530 40 0 IHABRO COc1ccc([C@H]2[C@H](NC(=O)c3cccc(C)c3)C(=O)N/[N+]2=C\c2ccccc2Cl)cc1 ZINC000409073805 556946806 /nfs/dbraw/zinc/94/68/06/556946806.db2.gz TWTRGMAVPQFQHH-WAUWHALJSA-O 1 0 448.930 3.673 40 0 IHABRO COc1ccc(NC(=O)CN2CCC[C@@H](c3cc(Nc4cnccn4)cc(C)[nH+]3)C2)cc1 ZINC000072374849 556949059 /nfs/dbraw/zinc/94/90/59/556949059.db2.gz NFZCHCCVHIEAMD-GOSISDBHSA-N 1 0 432.528 3.750 40 0 IHABRO CCc1nnc(Nc2cccc([C@@H]3CCC[N@H+](CC(=O)N4CCC(C)CC4)C3)n2)s1 ZINC000072375957 556953585 /nfs/dbraw/zinc/95/35/85/556953585.db2.gz YKVVYUPGQCDELN-QGZVFWFLSA-N 1 0 428.606 3.677 40 0 IHABRO Cc1cc(C(=O)NC2CC[NH+](CC3(c4ccc(Cl)cc4)CCC3)CC2)c(=O)[nH]c1C ZINC000072393398 556964411 /nfs/dbraw/zinc/96/44/11/556964411.db2.gz CDKXLIZQHZPQHU-UHFFFAOYSA-N 1 0 427.976 3.961 40 0 IHABRO CO[C@H]1CC[C@H](C(=O)NC2CC[NH+](Cc3cc(-c4ccccc4F)nn3C)CC2)CC1 ZINC000257261870 556989480 /nfs/dbraw/zinc/98/94/80/556989480.db2.gz LJCVTNNPCAXGQM-IRJFHVNHSA-N 1 0 428.552 3.512 40 0 IHABRO COc1ccc(CCC(=O)N2CCC[C@@]3(CCC[N@@H+]3C[C@H]3CCCO3)CC2)c(OC)c1 ZINC000585100307 557033935 /nfs/dbraw/zinc/03/39/35/557033935.db2.gz JXQYGUMZNOWVBD-RCZVLFRGSA-N 1 0 430.589 3.663 40 0 IHABRO CCC[C@@H](C)[N@H+]1C[C@H]2[C@@H](C1)C(=O)NC21CCN(C(=O)C2(c3cccc(Cl)c3)CC2)CC1 ZINC000585106189 557039535 /nfs/dbraw/zinc/03/95/35/557039535.db2.gz BBGGTJXRWWGQIP-UIFIKXQLSA-N 1 0 444.019 3.599 40 0 IHABRO O=C(N1CCC2(CC1)Oc1ccccc1-c1c2cnn1CC[NH+]1CCCC1)C1(F)CCC1 ZINC000585106387 557039960 /nfs/dbraw/zinc/03/99/60/557039960.db2.gz TVGARQTXLSTPJQ-UHFFFAOYSA-N 1 0 438.547 3.748 40 0 IHABRO O=C(NC[C@@H]1CC[C@H]2CN(C(=O)c3cccnc3)c3ccccc3C[N@H+]12)c1cccs1 ZINC000585110152 557043031 /nfs/dbraw/zinc/04/30/31/557043031.db2.gz PWJFRGLYNLJZFP-PMACEKPBSA-N 1 0 432.549 3.567 40 0 IHABRO O=C(NC[C@H]1CC[C@H]2CN(C(=O)c3cccnc3)c3ccccc3C[N@H+]12)c1cccc(F)c1 ZINC000585110133 557043126 /nfs/dbraw/zinc/04/31/26/557043126.db2.gz MYYAQBIWSDULEG-PKTZIBPZSA-N 1 0 444.510 3.644 40 0 IHABRO CCOCCCNC(=S)N(CC[NH+](CC)CC)Cc1cc2cc(C)cc(C)c2[nH]c1=O ZINC000006193324 557148410 /nfs/dbraw/zinc/14/84/10/557148410.db2.gz BPAIVINGYKMHST-UHFFFAOYSA-N 1 0 446.661 3.590 40 0 IHABRO CCc1ccc2[nH]c(=O)c(CN(Cc3cccs3)C(=S)NCCC[NH+](C)C)cc2c1 ZINC000006197853 557149740 /nfs/dbraw/zinc/14/97/40/557149740.db2.gz INRXPJRFZJWUDJ-UHFFFAOYSA-N 1 0 442.654 3.980 40 0 IHABRO COc1ccc(-c2ccc3ccc(-n4ccc(C(=O)N5CCC([NH+](C)C)CC5)n4)n3c2)cc1 ZINC000096155468 557179817 /nfs/dbraw/zinc/17/98/17/557179817.db2.gz QBMVJXVLWGGDAS-UHFFFAOYSA-N 1 0 443.551 3.967 40 0 IHABRO CCN1CC[C@]2(C[N@H+](CC(C)C)CC23CCN(C(=O)c2cc(C)cc(C)c2)CC3)C1=O ZINC000096262766 557190349 /nfs/dbraw/zinc/19/03/49/557190349.db2.gz NCUDUBSHIGYWNB-SANMLTNESA-N 1 0 425.617 3.736 40 0 IHABRO CCN1CC[C@]2(C[N@H+](CC(C)C)CC23CCN(C(=O)c2cccc4cccnc42)CC3)C1=O ZINC000096262778 557190442 /nfs/dbraw/zinc/19/04/42/557190442.db2.gz MOMSGDQWSZXQSG-MHZLTWQESA-N 1 0 448.611 3.667 40 0 IHABRO CC1(C(=O)N2CCOC[C@H](Cc3cccn4nccc34)C2)CC[NH+](Cc2ccccc2)CC1 ZINC000585262086 557200511 /nfs/dbraw/zinc/20/05/11/557200511.db2.gz SZBJUQLWVQCCEC-HSZRJFAPSA-N 1 0 446.595 3.654 40 0 IHABRO CCCc1cnc(Nc2cc(C)nc(C3CCN(C(=O)[C@]4(C)CCC[NH2+]4)CC3)n2)s1 ZINC000585263282 557204030 /nfs/dbraw/zinc/20/40/30/557204030.db2.gz AFPYXDFPZBFQHG-QFIPXVFZSA-N 1 0 428.606 3.786 40 0 IHABRO Cc1ccc(C(=O)NCCC[N@H+]2CCC[C@H](C)C2)cc1N(C)S(=O)(=O)c1ccccc1 ZINC000260561517 557264397 /nfs/dbraw/zinc/26/43/97/557264397.db2.gz IXRXBQICDJJBFJ-IBGZPJMESA-N 1 0 443.613 3.672 40 0 IHABRO CCOc1ccc([C@@H](c2nnnn2Cc2ccccc2)N2CC[NH+](C3CCCC3)CC2)cc1 ZINC000022929165 557277427 /nfs/dbraw/zinc/27/74/27/557277427.db2.gz MIJDAPWXFJNEBS-VWLOTQADSA-N 1 0 446.599 3.770 40 0 IHABRO Cc1ccc(S(=O)(=O)N(C)c2cccc(C(=O)NCCC[N@H+]3CCC[C@H](C)C3)c2)cc1 ZINC000260565759 557290540 /nfs/dbraw/zinc/29/05/40/557290540.db2.gz UGOQKGSNEVOLRR-FQEVSTJZSA-N 1 0 443.613 3.672 40 0 IHABRO C[C@H]1CC[C@@H]2[N@H+](C1)C[C@H]1[C@H]3C[C@@H]4[C@H](CC(=O)[C@H]5C[C@@H](O)CC[C@]45C)[C@@H]3CC[C@H]1[C@@]2(C)O ZINC000103600699 557316957 /nfs/dbraw/zinc/31/69/57/557316957.db2.gz IQDIERHFZVCNRZ-DPKWRWLXSA-N 1 0 429.645 3.886 40 0 IHABRO COc1cccc(-n2cccc2[C@@H]2[C@H](c3ccccn3)NC(=S)N2CCC[NH+](C)C)c1 ZINC000223237575 557449808 /nfs/dbraw/zinc/44/98/08/557449808.db2.gz FLLGAMXOQKULOM-XZOQPEGZSA-N 1 0 435.597 3.805 40 0 IHABRO C[NH+](C)CCCN1C(=S)N[C@H](c2ccccn2)[C@H]1c1cccn1-c1ccc(Cl)cn1 ZINC000223240126 557450241 /nfs/dbraw/zinc/45/02/41/557450241.db2.gz OJIUYWXRKHTAHU-NHCUHLMSSA-N 1 0 441.004 3.845 40 0 IHABRO C[C@@H]1C[C@@H](C)C[NH+](CCCNC(=O)c2ccc(N(C)S(=O)(=O)c3ccccc3)cc2)C1 ZINC000224180031 557571746 /nfs/dbraw/zinc/57/17/46/557571746.db2.gz DJYNSFDGMLDMIN-WOJBJXKFSA-N 1 0 443.613 3.610 40 0 IHABRO CN(c1cccc(C(=O)NCCC[NH+]2CCCCCC2)c1)S(=O)(=O)c1ccccc1 ZINC000224254224 557581613 /nfs/dbraw/zinc/58/16/13/557581613.db2.gz FNPJPSHXQWWRAJ-UHFFFAOYSA-N 1 0 429.586 3.508 40 0 IHABRO Cc1ccc(C(=O)NCCC[NH+]2CCC(C)CC2)cc1N(C)S(=O)(=O)c1ccccc1 ZINC000224297750 557587049 /nfs/dbraw/zinc/58/70/49/557587049.db2.gz XXFFFTYTLLCSPT-UHFFFAOYSA-N 1 0 443.613 3.672 40 0 IHABRO CSc1ccc(S(=O)(=O)NCc2cccc(C[NH+]3CCCCC3)c2)cc1NC(C)=O ZINC000224702221 557642167 /nfs/dbraw/zinc/64/21/67/557642167.db2.gz FCKDBNXMMYUYCQ-UHFFFAOYSA-N 1 0 447.626 3.831 40 0 IHABRO Cc1ccccc1C(=O)N/C(=C\c1ccco1)C(=O)Nc1ccc(N2CC[NH+](C)CC2)cc1 ZINC000225639081 557755228 /nfs/dbraw/zinc/75/52/28/557755228.db2.gz VKKBJWYWHLHYFD-MOHJPFBDSA-N 1 0 444.535 3.749 40 0 IHABRO CC[C@H]1CCCC[N@@H+]1CCCNS(=O)(=O)c1ccc(SC)c(NC(=O)C(C)C)c1 ZINC000225755185 557773426 /nfs/dbraw/zinc/77/34/26/557773426.db2.gz PHCYKDNDBHQCIR-KRWDZBQOSA-N 1 0 441.663 3.936 40 0 IHABRO Cc1ccc(C)c(N2CC[NH+](C[C@H]3C(=O)O[C@@H]4CC5=CCC[C@H](C)[C@@]5(C)[C@H](O)[C@@H]43)CC2)c1 ZINC000061997573 557830023 /nfs/dbraw/zinc/83/00/23/557830023.db2.gz LSGWJALQGUMIRM-QMZMJUJGSA-N 1 0 438.612 3.710 40 0 IHABRO O=C(COc1ccc(C[NH+]2CCCC2)cc1)N1CCC[C@@H]1c1cccc(-n2ccnc2)n1 ZINC000257213312 568671283 /nfs/dbraw/zinc/67/12/83/568671283.db2.gz CHAPMGALXKBUIE-HSZRJFAPSA-N 1 0 431.540 3.606 40 0 IHABRO COc1ccc(Nc2cc(C)[nH+]c([C@H]3CCN(S(=O)(=O)c4c(C)n[nH]c4C)C3)c2)cc1 ZINC000257265302 568695610 /nfs/dbraw/zinc/69/56/10/568695610.db2.gz LYCLMTJOWAHYAI-KRWDZBQOSA-N 1 0 441.557 3.660 40 0 IHABRO CC(C)(C)OC(=O)N[C@H]1C[N@H+](Cc2ccccc2)C[C@H]1CCCC(=O)Nc1ncc[nH]1 ZINC000257266468 568695953 /nfs/dbraw/zinc/69/59/53/568695953.db2.gz MDDYHGZCNOFACM-MOPGFXCFSA-N 1 0 427.549 3.544 40 0 IHABRO Cc1nc2cc([C@H]3CC[N@H+](Cc4ccncc4)C3)nn2c(C)c1CCC(=O)NC(C)(C)C ZINC000257290170 568706687 /nfs/dbraw/zinc/70/66/87/568706687.db2.gz QBWIQBMLJFXCPC-FQEVSTJZSA-N 1 0 434.588 3.578 40 0 IHABRO COc1ccc(OC)c(-c2n[nH]c(C(=O)N3[C@H]4C[C@@]5(C)[C@@H]3CCCC[C@H]5[N@H+](C)C4)c2C)c1 ZINC000257326191 568722712 /nfs/dbraw/zinc/72/27/12/568722712.db2.gz WWFFHUWQONAVSZ-DTHKZBPFSA-N 1 0 438.572 3.880 40 0 IHABRO CC(=O)N(c1ccccc1)[C@@H]1COC2(C1)CC[NH+](Cc1ccnc(N3CCCCC3)n1)CC2 ZINC000257326321 568722819 /nfs/dbraw/zinc/72/28/19/568722819.db2.gz WWTVTVWQBRCVHX-DEOSSOPVSA-N 1 0 449.599 3.644 40 0 IHABRO Cc1ccc(N2C[C@]3(CCC[N@H+](Cc4ccnc(N5CCCCC5)n4)CC3)OCC2=O)cc1 ZINC000257328245 568723712 /nfs/dbraw/zinc/72/37/12/568723712.db2.gz XEUXHLCCHXQMHV-AREMUKBSSA-N 1 0 449.599 3.563 40 0 IHABRO O=C1N(Cc2ccsc2)CCO[C@]12C[N@H+](Cc1ccc(F)cc1)C[C@H]2c1cccnc1 ZINC000306124901 568763423 /nfs/dbraw/zinc/76/34/23/568763423.db2.gz CBVLAKFNIALMSF-UPVQGACJSA-N 1 0 437.540 3.679 40 0 IHABRO O=C1N(Cc2ccncc2)CCO[C@@]12C[N@H+](Cc1ccccc1Cl)C[C@@H]2c1cccnc1 ZINC000306137470 568770179 /nfs/dbraw/zinc/77/01/79/568770179.db2.gz QXHLOHRQTQHRIS-RCZVLFRGSA-N 1 0 448.954 3.527 40 0 IHABRO COc1ccc(CN2CCO[C@@]3(C[N@H+](Cc4cccs4)C[C@H]3c3cccnc3)C2=O)cc1 ZINC000306141388 568772182 /nfs/dbraw/zinc/77/21/82/568772182.db2.gz VUEBYPPTLUMWSP-UKILVPOCSA-N 1 0 449.576 3.549 40 0 IHABRO O=C1N(Cc2ccsc2)CCO[C@@]12C[N@H+](Cc1cccs1)C[C@@H]2c1cccnc1 ZINC000306142184 568772689 /nfs/dbraw/zinc/77/26/89/568772689.db2.gz WSFJZCVPOZAWBT-IFMALSPDSA-N 1 0 425.579 3.602 40 0 IHABRO Cc1nc(CN2CC[C@@]3(C[N@@H+](Cc4ccco4)C[C@H]3c3cn(C(C)C)cn3)C2=O)cs1 ZINC000306145173 568774138 /nfs/dbraw/zinc/77/41/38/568774138.db2.gz ZZYUBXUSCVRKCT-REWPJTCUSA-N 1 0 439.585 3.840 40 0 IHABRO C[NH+](C)CCCNc1nc(Nc2ccc(OC(F)(F)F)c(Cl)c2)cc(C2CC2)n1 ZINC000329003480 568809071 /nfs/dbraw/zinc/80/90/71/568809071.db2.gz KOBAZSVAROIUTC-UHFFFAOYSA-N 1 0 429.874 3.857 40 0 IHABRO Cc1cccc(CNc2cc(-c3cccc(OC(F)(F)F)c3)nc(NCC[NH+](C)C)n2)c1 ZINC000329033753 568809952 /nfs/dbraw/zinc/80/99/52/568809952.db2.gz QVQYLNQIUYYNEC-UHFFFAOYSA-N 1 0 445.489 3.780 40 0 IHABRO O=C(c1cccs1)N1CCc2nc([C@H]3CCC[N@H+](C[C@@H]4CC=CCC4)C3)[nH]c(=O)c2C1 ZINC000247958416 569206663 /nfs/dbraw/zinc/20/66/63/569206663.db2.gz WKAOEZGAOOTWFQ-MSOLQXFVSA-N 1 0 438.597 3.978 40 0 IHABRO Cc1cccc(C[NH+]2CCC(C(=O)Nc3ccc(S(=O)(=O)N4CCCC4)cc3)CC2)c1 ZINC000009063070 569219762 /nfs/dbraw/zinc/21/97/62/569219762.db2.gz UYXGHJCFEDJGMP-UHFFFAOYSA-N 1 0 441.597 3.630 40 0 IHABRO CC(=O)N1c2ccc([C@H](O)C[N@@H+]3CCC[C@@](O)(c4ccc(F)cc4)CC3)cc2C[C@@H]1C ZINC000012188760 569224794 /nfs/dbraw/zinc/22/47/94/569224794.db2.gz JAKBBXJVHXQKSW-AJHZIAPWSA-N 1 0 426.532 3.530 40 0 IHABRO CCC(=O)N1CCc2cc([C@@H](O)C[N@@H+]3CCC[C@@](O)(c4ccc(F)cc4)CC3)ccc21 ZINC000012188763 569224897 /nfs/dbraw/zinc/22/48/97/569224897.db2.gz IKSYYFFPOGVAQM-ZCYQVOJMSA-N 1 0 426.532 3.532 40 0 IHABRO O=C(C[C@H]1CCCCO1)N1CCCC[C@H]1c1nc2c(c(=O)[nH]1)CC[N@@H+](C1CCCCC1)C2 ZINC000019014874 569226157 /nfs/dbraw/zinc/22/61/57/569226157.db2.gz WXPNYVUTICKDGZ-KNQAVFIVSA-N 1 0 442.604 3.886 40 0 IHABRO C[C@@H]1Cc2cc([C@@H](O)C[N@H+]3CC=C(c4ccc(Cl)cc4)CC3)ccc2N1S(C)(=O)=O ZINC000019497847 569226777 /nfs/dbraw/zinc/22/67/77/569226777.db2.gz PYPHQEWBAGWPNV-MWTRTKDXSA-N 1 0 447.000 3.873 40 0 IHABRO COc1c(C)cccc1C[N@@H+]1CC[C@H](c2c3cccnc3sc2C(=O)N(C)CCO)C1 ZINC000019702609 569232154 /nfs/dbraw/zinc/23/21/54/569232154.db2.gz ABQNFVBNXQWZJZ-KRWDZBQOSA-N 1 0 439.581 3.667 40 0 IHABRO C[C@@H](NC(=O)[C@H]1CCC[N@H+](Cc2ccccc2Cl)C1)c1ccc(S(C)(=O)=O)cc1 ZINC000044857072 569249295 /nfs/dbraw/zinc/24/92/95/569249295.db2.gz ZCLAYDYXWMPHNT-APWZRJJASA-N 1 0 434.989 3.833 40 0 IHABRO Cc1ccc2c(c1)[C@@]1(C(=O)N2)[C@H]2C(=O)N(c3cccc4ccccc43)C(=O)[C@@H]2[C@H]2CCC[N@@H+]21 ZINC000009318260 569295388 /nfs/dbraw/zinc/29/53/88/569295388.db2.gz LKCKDRMAWUHSIF-ANAFOTAVSA-N 1 0 437.499 3.579 40 0 IHABRO COc1ccc(C[NH2+]CCc2cc(OC)c(I)cc2OC)cc1 ZINC000096024510 569380625 /nfs/dbraw/zinc/38/06/25/569380625.db2.gz NWOROGLTELSWAZ-UHFFFAOYSA-N 1 0 427.282 3.649 40 0 in-vitro IHABRO CC(=O)N1CCC([NH2+][C@H]2C[C@@H](Cc3cc(CN(C)Cc4ccccc4)on3)C2(C)C)CC1 ZINC000067890278 291364345 /nfs/dbraw/zinc/36/43/45/291364345.db2.gz SGGYZGOYVYYOHZ-BWKNWUBXSA-N 1 0 438.616 3.864 40 0 biogenic,in-vitro IHABRO CN(Cc1cc(C[C@@H]2CC[C@H](O)[C@@H](C[NH2+]Cc3ccccc3)O2)no1)Cc1ccccc1 ZINC000096296029 291367849 /nfs/dbraw/zinc/36/78/49/291367849.db2.gz HTKCHFUIANIGNL-AYRHNUGRSA-N 1 0 435.568 3.547 40 0 biogenic,in-vitro IHABRO COc1ccc(-n2ncc3c2ncnc3N2CCc3cc(OC)c(OC)cc3[C@@H]2C)cc1 ZINC000008766590 132293559 /nfs/dbraw/zinc/29/35/59/132293559.db2.gz OISPENVJAJUABY-HNNXBMFYSA-N 1 0 431.496 3.965 40 0 IHABRO CC(=O)N1CCC([N@@H+]2CCC[C@H]2c2nc(-c3ccc(OC4CCCCC4)nc3)no2)CC1 ZINC000035425481 519511630 /nfs/dbraw/zinc/51/16/30/519511630.db2.gz LNXOLVRIOMJXNH-NRFANRHFSA-N 1 0 439.560 3.991 40 0 biogenic,in-vitro IHABRO CC(C)[N@@H+]1CCC[C@@H](CN(C)C(=O)c2cc(-c3cccnc3)c(N3CCOCC3)s2)C1 ZINC000012220205 519674947 /nfs/dbraw/zinc/67/49/47/519674947.db2.gz FICPGPZADOTDKW-IBGZPJMESA-N 1 0 442.629 3.839 40 0 IHABRO CCOc1ncc([C@@]2(O)CCC[C@H]3C[N@H+](Cc4cc(F)cc(F)c4)C[C@@H]32)c(OCC)n1 ZINC000012233425 521610011 /nfs/dbraw/zinc/61/00/11/521610011.db2.gz HEGQRLOIFZGHRL-GRWTVWFQSA-N 1 0 433.499 3.672 40 0 IHABRO CCc1ccc2[nH]c(=O)c(CN(CC[NH+]3CCCC3)C(=O)NCc3ccccc3)cc2c1 ZINC000012707194 524057681 /nfs/dbraw/zinc/05/76/81/524057681.db2.gz MKSPGFKDPYIERV-UHFFFAOYSA-N 1 0 432.568 3.898 40 0 IHABRO COc1ccccc1NC(=O)N(CC[NH+]1CCCC1)Cc1cc2ccc(C)cc2[nH]c1=O ZINC000012711390 524608645 /nfs/dbraw/zinc/60/86/45/524608645.db2.gz DGGQAIKIDZERAO-UHFFFAOYSA-N 1 0 434.540 3.975 40 0 IHABRO COc1ccc2c(c1)CN(C(C)=O)C[C@H]([C@H]1CCC[N@H+](Cc3cccc(OC)c3F)C1)O2 ZINC000012235430 525538556 /nfs/dbraw/zinc/53/85/56/525538556.db2.gz FKJBRMVKNDEVTA-MHECFPHRSA-N 1 0 442.531 3.865 40 0 IHABRO Fc1ccc(Cn2nnnc2[C@H](c2cccs2)N2CC[NH+](C3CCCCC3)CC2)cc1 ZINC000001328008 555690296 /nfs/dbraw/zinc/69/02/96/555690296.db2.gz BCZOUNIDJGNHQT-QFIPXVFZSA-N 1 0 440.592 3.962 40 0 IHABRO COc1ccc(/C=C\c2cc(OC)c(OC)c(OC)c2)cc1OC(=O)NCC[NH+](C)C ZINC000005809697 556066683 /nfs/dbraw/zinc/06/66/83/556066683.db2.gz SNRLIWICKYZWNS-FPLPWBNLSA-N 1 0 430.501 3.541 40 0 IHABRO COC(=O)c1cc(NC(=O)C2CC[NH+](Cc3ccccc3Cl)CC2)cc(C(=O)OC)c1 ZINC000039742553 556438009 /nfs/dbraw/zinc/43/80/09/556438009.db2.gz LUCYFIFOXUVNOJ-UHFFFAOYSA-N 1 0 444.915 3.764 40 0 IHABRO C[C@H](NC(=O)C1CC[NH+](Cc2cccc(Cl)c2)CC1)c1ccc(S(C)(=O)=O)cc1 ZINC000044857123 556672819 /nfs/dbraw/zinc/67/28/19/556672819.db2.gz ZMZOHKFSQLMFBO-INIZCTEOSA-N 1 0 434.989 3.833 40 0 IHABRO CS(=O)(=O)Nc1ccc(Cl)c(C(=O)NCc2ccc(C[NH+]3CCCCC3)cc2)c1 ZINC000044875236 556673870 /nfs/dbraw/zinc/67/38/70/556673870.db2.gz FPFBLMDBEXSVTB-UHFFFAOYSA-N 1 0 435.977 3.627 40 0 IHABRO COc1ccc(C[NH+]2CCC(NC(C)=O)(c3ccccc3F)CC2)cc1Cn1cccn1 ZINC000019021087 556693607 /nfs/dbraw/zinc/69/36/07/556693607.db2.gz JYUCPDAGZQGPNZ-UHFFFAOYSA-N 1 0 436.531 3.707 40 0 IHABRO COc1ccc(C(=O)NC2CC[NH+](Cc3cc(-c4ccc(F)cc4)nn3C)CC2)s1 ZINC000019288915 556728832 /nfs/dbraw/zinc/72/88/32/556728832.db2.gz PLXRAYYGNPZMDI-UHFFFAOYSA-N 1 0 428.533 3.691 40 0 IHABRO C[C@@H]1CCCC[N@@H+]1CCC(=O)NCc1ccc(-c2ccnc3nc(C(F)(F)F)nn32)cc1 ZINC000019496369 556769174 /nfs/dbraw/zinc/76/91/74/556769174.db2.gz ALNVTPUTLPULEU-OAHLLOKOSA-N 1 0 446.477 3.691 40 0 IHABRO CCN(CC)c1ncc2c(cc(C3CC[NH+](Cc4ccc(COC)o4)CC3)[nH]c2=O)n1 ZINC000019526556 556784962 /nfs/dbraw/zinc/78/49/62/556784962.db2.gz FVSFNXQTVBOPDN-UHFFFAOYSA-N 1 0 425.533 3.696 40 0 IHABRO CCOc1ncc(C2(O)[C@@H]3CCC[C@H]2C[N@@H+](Cc2cc(C)ccc2OC)C3)c(OCC)n1 ZINC000019531631 556792024 /nfs/dbraw/zinc/79/20/24/556792024.db2.gz YRXVHRZAVPSTDA-WPUZRXDDSA-N 1 0 441.572 3.711 40 0 IHABRO CCOc1ccc(C[NH+]2CCC(c3cc(N(C)C)nc(-c4cnccn4)n3)CC2)cc1OC ZINC000019533754 556793568 /nfs/dbraw/zinc/79/35/68/556793568.db2.gz OLTSHLZUTBZMCX-UHFFFAOYSA-N 1 0 448.571 3.787 40 0 IHABRO COc1ccc(C[N@@H+]2CCc3nc([C@@H]4CCCN4C(=O)C4CCCC4)[nH]c(=O)c3C2)cc1 ZINC000019555508 556798214 /nfs/dbraw/zinc/79/82/14/556798214.db2.gz UOQXCHZXAPPFDN-QFIPXVFZSA-N 1 0 436.556 3.603 40 0 IHABRO Cc1cc(C(=O)CN2CCC(O)(C[N@@H+]3CCCC[C@H]3c3cccnc3)CC2)c(C)s1 ZINC000019567832 556807975 /nfs/dbraw/zinc/80/79/75/556807975.db2.gz BAGVEDPACJJYEH-QFIPXVFZSA-N 1 0 427.614 3.997 40 0 IHABRO COc1ccc2cc(CN(CCC[NH+](C)C)C(=O)Nc3ccc(F)cc3)c(=O)[nH]c2c1 ZINC000004231289 556820971 /nfs/dbraw/zinc/82/09/71/556820971.db2.gz FZZGYVKFNMDQRU-UHFFFAOYSA-N 1 0 426.492 3.662 40 0 IHABRO CC(C)[NH+]1CCC(C(=O)N2CCC[C@H](c3ccc(-c4cccc(C(N)=O)c4)cn3)C2)CC1 ZINC000019689146 556843675 /nfs/dbraw/zinc/84/36/75/556843675.db2.gz OVKHQQMZXKREDJ-QHCPKHFHSA-N 1 0 434.584 3.674 40 0 IHABRO CC1CC[NH+](CC(=O)N2CCC[C@@H](c3nc(N(C)C)ncc3-c3cccc(F)c3)C2)CC1 ZINC000019694007 556848940 /nfs/dbraw/zinc/84/89/40/556848940.db2.gz YMKLHNJVRYZHHP-HXUWFJFHSA-N 1 0 439.579 3.787 40 0 IHABRO CC1CC[NH+](CC(=O)N2CCC[C@H](c3nc(N(C)C)ncc3-c3cccc(F)c3)C2)CC1 ZINC000019694008 556848994 /nfs/dbraw/zinc/84/89/94/556848994.db2.gz YMKLHNJVRYZHHP-FQEVSTJZSA-N 1 0 439.579 3.787 40 0 IHABRO COc1cccc(C[NH+]2CCC(c3nc(N(C)C)ncc3-c3cccc(C(N)=O)c3)CC2)c1 ZINC000019694157 556849433 /nfs/dbraw/zinc/84/94/33/556849433.db2.gz GDXGZJCNBGOGGC-UHFFFAOYSA-N 1 0 445.567 3.697 40 0 IHABRO CN(C)c1cc([C@H]2CC(=O)N(c3ccc(F)cc3)C2)nc(C[N@H+](C)C2CCCCC2)n1 ZINC000019697389 556854469 /nfs/dbraw/zinc/85/44/69/556854469.db2.gz PNHIOWIBTSLWKS-KRWDZBQOSA-N 1 0 425.552 3.967 40 0 IHABRO Cn1cnc2ccc(NC(=O)c3ccc([C@H]4CCC[N@H+](Cc5ccccn5)C4)nc3)cc21 ZINC000019706075 556863843 /nfs/dbraw/zinc/86/38/43/556863843.db2.gz TYQQYBGBWATDIK-IBGZPJMESA-N 1 0 426.524 3.995 40 0 IHABRO CNc1cc(C[NH+](C)C)nc(C2CCN(C(=O)CCCc3c[nH]c4ccccc34)CC2)n1 ZINC000019710152 556872232 /nfs/dbraw/zinc/87/22/32/556872232.db2.gz HXKIDFGZMXCDFM-UHFFFAOYSA-N 1 0 434.588 3.790 40 0 IHABRO COc1ccc(CCNC(=O)c2ccc(C[NH+]3CCN(c4ccccc4)CC3)cc2)cc1 ZINC000408880506 556876396 /nfs/dbraw/zinc/87/63/96/556876396.db2.gz JMGHREXRHAYPNO-UHFFFAOYSA-N 1 0 429.564 3.990 40 0 IHABRO CCOCc1cc(C[NH+]2CCC(c3nc(C)c4c(n3)N(C)C(=O)CC4)CC2)ccc1OC ZINC000019739278 556877266 /nfs/dbraw/zinc/87/72/66/556877266.db2.gz PEVAGPJCQUZQTM-UHFFFAOYSA-N 1 0 438.572 3.619 40 0 IHABRO CN(C)C(=O)c1ccc(C2CC[NH+](Cc3ccc(OCc4ccccn4)cc3)CC2)nc1N ZINC000019765751 556910682 /nfs/dbraw/zinc/91/06/82/556910682.db2.gz RZLMRWLKJZXCTG-UHFFFAOYSA-N 1 0 445.567 3.719 40 0 IHABRO COc1cc(C[N@@H+]2CCC[C@@H]2c2ccc(Nc3ncccc3C)cn2)ccc1OCC(N)=O ZINC000072353185 556925972 /nfs/dbraw/zinc/92/59/72/556925972.db2.gz BMYAMSNZYFJUQY-OAQYLSRUSA-N 1 0 447.539 3.738 40 0 IHABRO Cc1ccc([C@H]2[C@H](NC(=O)c3ccc(F)cc3)C(=O)N/[N+]2=C\c2ccc(Cl)cc2)cc1 ZINC000409052404 556930776 /nfs/dbraw/zinc/93/07/76/556930776.db2.gz DRCOGQVBNAJHDZ-GWLUTCJNSA-O 1 0 436.894 3.804 40 0 IHABRO COc1ccc(-c2noc([C@H]3CC[N@H+](Cc4cc(OC)c(OC)c(OC)c4)C3)n2)cc1 ZINC000072369926 556933758 /nfs/dbraw/zinc/93/37/58/556933758.db2.gz OKENTAJTZLFSRX-KRWDZBQOSA-N 1 0 425.485 3.761 40 0 IHABRO CCOc1ccc(/C=[N+]2\NC(=O)[C@H](NC(=O)c3ccc(C)cc3)[C@@H]2c2ccc(C)cc2)cc1 ZINC000409058186 556935182 /nfs/dbraw/zinc/93/51/82/556935182.db2.gz IWPDYVMYIKRHKS-YZJHEVQWSA-O 1 0 442.539 3.718 40 0 IHABRO COc1ccc(C(=O)N[C@@H]2C(=O)N/[N+](=C\c3ccc(Cl)cc3)[C@H]2c2ccc(C)cc2)cc1 ZINC000409059875 556936832 /nfs/dbraw/zinc/93/68/32/556936832.db2.gz YDABERZIOAKJGF-WAUWHALJSA-O 1 0 448.930 3.673 40 0 IHABRO COc1ccc(C[NH+]2CCC([C@@H]3CC=CCN(C)C3=O)CC2)cc1Cn1nc(C)cc1C ZINC000072371061 556937243 /nfs/dbraw/zinc/93/72/43/556937243.db2.gz QEKPVTZKWCKYNI-DEOSSOPVSA-N 1 0 436.600 3.803 40 0 IHABRO Cc1ccc([C@H]2[C@H](NC(=O)c3ccc(Cl)cc3)C(=O)N/[N+]2=C\c2ccc(F)cc2)cc1 ZINC000409060242 556937319 /nfs/dbraw/zinc/93/73/19/556937319.db2.gz ZZHPLGYBJQNRIN-GWLUTCJNSA-O 1 0 436.894 3.804 40 0 IHABRO CN(C)c1ncc(C[N@@H+]2CC[C@@H](c3cc(CCOc4cccc(Cl)c4)n[nH]3)C2)cn1 ZINC000072371492 556939155 /nfs/dbraw/zinc/93/91/55/556939155.db2.gz QOTQLVRQOLBHEB-QGZVFWFLSA-N 1 0 426.952 3.530 40 0 IHABRO CN(C)c1ncc(C[N@@H+]2CC[C@H](c3cc(CCOc4cccc(Cl)c4)n[nH]3)C2)cn1 ZINC000072371491 556939259 /nfs/dbraw/zinc/93/92/59/556939259.db2.gz QOTQLVRQOLBHEB-KRWDZBQOSA-N 1 0 426.952 3.530 40 0 IHABRO Cc1ccc(C(=O)N[C@H]2C(=O)N/[N+](=C\c3ccccc3C)[C@@H]2c2ccc(Cl)cc2)cc1 ZINC000409066972 556942089 /nfs/dbraw/zinc/94/20/89/556942089.db2.gz IMQXXNUNXUZECV-VNGKGULCSA-O 1 0 432.931 3.973 40 0 IHABRO CC(=O)N1CCc2c(nc([C@H]3CCC[N@H+](C)C3)nc2NCc2cccc(OC(C)C)c2)C1 ZINC000072373394 556946538 /nfs/dbraw/zinc/94/65/38/556946538.db2.gz CESSMXJGQKDHQJ-FQEVSTJZSA-N 1 0 437.588 3.590 40 0 IHABRO Cc1ccc(CS(=O)(=O)N2CCC[C@H](c3cc(Nc4cnccn4)cc(C)[nH+]3)C2)cc1 ZINC000072375017 556950136 /nfs/dbraw/zinc/95/01/36/556950136.db2.gz QTYVGHDRFYHJEI-FQEVSTJZSA-N 1 0 437.569 3.941 40 0 IHABRO CNC(=O)[C@@]1(Cc2ccc(-c3ccccc3)cc2)CCC[N@H+](Cc2c(C)nn(C)c2OC)C1 ZINC000072391310 556961817 /nfs/dbraw/zinc/96/18/17/556961817.db2.gz GLOGUGHLVIQDRN-HHHXNRCGSA-N 1 0 446.595 3.975 40 0 IHABRO COc1ccccc1OCC[N@H+](C)Cc1c2cccnc2[nH]c1[C@@H]1CCCN(C(C)=O)C1 ZINC000072395277 556966749 /nfs/dbraw/zinc/96/67/49/556966749.db2.gz TWICYWGBKGLKST-LJQANCHMSA-N 1 0 436.556 3.808 40 0 IHABRO Cc1ccc([C@@H]2C[C@H](C(F)(F)F)n3ncc(C(=O)N4CC[N@@H+]5CCC[C@@H]5C4)c3N2)cc1 ZINC000015931281 556985822 /nfs/dbraw/zinc/98/58/22/556985822.db2.gz GQFMRZHRGJJHOH-NZSAHSFTSA-N 1 0 433.478 3.772 40 0 IHABRO C[NH+]1CCN(CN2C(=O)S/C(=C/c3cn(Cc4ccccc4)c4ccccc34)C2=O)CC1 ZINC000020265983 557004389 /nfs/dbraw/zinc/00/43/89/557004389.db2.gz LVEUDWXGGIOQNZ-HZHRSRAPSA-N 1 0 446.576 3.931 40 0 IHABRO O=C(NC[C@H]1CC[C@H]2CN(C(=O)c3cccnc3)c3ccccc3C[N@H+]12)c1ccsc1 ZINC000585110082 557042519 /nfs/dbraw/zinc/04/25/19/557042519.db2.gz HBHIWNDLKZGPPR-RTWAWAEBSA-N 1 0 432.549 3.567 40 0 IHABRO CCCN1CCN(C(=O)C2CC[NH2+]CC2)C[C@@H](Cc2ccc(-c3cccc(C)c3)cc2)C1=O ZINC000585172731 557135198 /nfs/dbraw/zinc/13/51/98/557135198.db2.gz BDRLWKFOWUYVHF-AREMUKBSSA-N 1 0 447.623 3.901 40 0 IHABRO Cc1ccc(N(C)S(=O)(=O)c2cccc(C(=O)NCCC[NH+]3CCC(C)CC3)c2)cc1 ZINC000024316328 557143974 /nfs/dbraw/zinc/14/39/74/557143974.db2.gz QPDDUQGKDILBEB-UHFFFAOYSA-N 1 0 443.613 3.672 40 0 IHABRO Cc1c(C)n(C[C@@H](O)C[N@H+](CCCO)Cc2ccc(OCCF)cc2)c2ccccc12 ZINC000585270486 557150712 /nfs/dbraw/zinc/15/07/12/557150712.db2.gz XMYZGNLQPZOESQ-QFIPXVFZSA-N 1 0 428.548 3.852 40 0 IHABRO Cc1nc(C[NH+]2CCC3(C[C@@H](CC(=O)N4CCOCC4)c4ccccc43)CC2)cs1 ZINC000096079490 557168217 /nfs/dbraw/zinc/16/82/17/557168217.db2.gz IAZZYUXVXFJARE-LJQANCHMSA-N 1 0 425.598 3.722 40 0 IHABRO C[C@@H]1CCCCN1C(=O)c1cnc(-c2noc3cc(N4CC[NH+](C)CC4)ccc32)s1 ZINC000096154607 557178644 /nfs/dbraw/zinc/17/86/44/557178644.db2.gz RJQOVQJWMRLUOR-OAHLLOKOSA-N 1 0 425.558 3.718 40 0 IHABRO C[C@@H]1CCCC[C@@H]1NC(=O)c1ccc2nnc([C@@H]3C[N@H+](Cc4ccccc4)CCN3C)n2c1 ZINC000096156643 557181417 /nfs/dbraw/zinc/18/14/17/557181417.db2.gz RXADJCCUFLBSCN-OIBXWCBGSA-N 1 0 446.599 3.527 40 0 IHABRO C[NH+](C)CCNC(=O)C[C@H]1CC2(CCN(C(=O)C3CCCCC3)CC2)c2ccccc21 ZINC000096242226 557185902 /nfs/dbraw/zinc/18/59/02/557185902.db2.gz DURQDRQOTNLQPP-NRFANRHFSA-N 1 0 425.617 3.682 40 0 IHABRO Cc1cccc(C[N@@H+]2CC[C@@H]3Oc4ccccc4S(=O)(=O)N(CC4CC4)[C@H]3CC2)c1 ZINC000096263961 557191610 /nfs/dbraw/zinc/19/16/10/557191610.db2.gz LNPZWCAANOZOKV-VXKWHMMOSA-N 1 0 426.582 3.821 40 0 IHABRO COc1cccc(-c2noc(CNC(=O)C3CC[NH+](Cc4cccc(Cl)c4)CC3)n2)c1 ZINC000219412028 557243378 /nfs/dbraw/zinc/24/33/78/557243378.db2.gz UBRKDDZPONITOI-UHFFFAOYSA-N 1 0 440.931 3.927 40 0 IHABRO COCC[NH+]1CCN(c2cc(-c3ccccc3)nc3cc(-c4cccc(F)c4)nn32)CC1 ZINC000057712244 557258875 /nfs/dbraw/zinc/25/88/75/557258875.db2.gz FBXCANGVJBRBNR-UHFFFAOYSA-N 1 0 431.515 3.971 40 0 IHABRO Cc1nc([C@H]2CC[C@H](CNC(=O)C[NH+]3CCC(c4ccccc4)CC3)CC2)ccc1C(N)=O ZINC000100658297 557268494 /nfs/dbraw/zinc/26/84/94/557268494.db2.gz PLFDODPJTLJYQW-UHGJSFDGSA-N 1 0 448.611 3.759 40 0 IHABRO Fc1ccc([C@@H](c2nnnn2Cc2ccccc2)N2CC[NH+](C3CCCCC3)CC2)cc1 ZINC000022929117 557277595 /nfs/dbraw/zinc/27/75/95/557277595.db2.gz QMNIXPDBWAYAOR-DEOSSOPVSA-N 1 0 434.563 3.900 40 0 IHABRO Cc1ccc(N(C)S(=O)(=O)c2cccc(C(=O)NCCC[N@H+]3CCC[C@H](C)C3)c2)cc1 ZINC000260565793 557292177 /nfs/dbraw/zinc/29/21/77/557292177.db2.gz UYPUVSUPAQEAMK-FQEVSTJZSA-N 1 0 443.613 3.672 40 0 IHABRO CC[C@H](C)NC(=S)N(Cc1cc2cc(C)ccc2n2nnnc12)CC(C)(C)[NH2+]C(C)C ZINC000013119415 557296509 /nfs/dbraw/zinc/29/65/09/557296509.db2.gz BCTWPGWWAKCKBX-KRWDZBQOSA-N 1 0 441.649 3.838 40 0 IHABRO C[C@H]1CC[C@H]2[N@H+](C1)C[C@H]1[C@H]3C[C@@H]4[C@H](CC(=O)[C@H]5C[C@@H](O)CC[C@]45C)[C@@H]3CC[C@H]1[C@@]2(C)O ZINC000103600694 557317020 /nfs/dbraw/zinc/31/70/20/557317020.db2.gz IQDIERHFZVCNRZ-LQOPTHLMSA-N 1 0 429.645 3.886 40 0 IHABRO CCC(C)(C)n1nnnc1[C@H](C(C)C)N(CCCO)Cc1cc2ccc(C)cc2[nH]c1=O ZINC000013498570 557328234 /nfs/dbraw/zinc/32/82/34/557328234.db2.gz YOHFRXJDDDOEQW-NRFANRHFSA-N 1 0 440.592 3.550 40 0 IHABRO CCC(C)(C)n1nnnc1[C@@H](C(C)C)N(CCCO)Cc1cc2ccc(C)cc2[nH]c1=O ZINC000013498569 557328281 /nfs/dbraw/zinc/32/82/81/557328281.db2.gz YOHFRXJDDDOEQW-OAQYLSRUSA-N 1 0 440.592 3.550 40 0 IHABRO C[NH+](C)CCCN1C(=S)N[C@@H](c2ccccn2)[C@@H]1c1ccc(Br)s1 ZINC000223211540 557446443 /nfs/dbraw/zinc/44/64/43/557446443.db2.gz NFRANPVOBVNHQA-HOTGVXAUSA-N 1 0 425.421 3.830 40 0 IHABRO Cc1cc([C@@H]2[C@H](c3ccccn3)NC(=S)N2CCC[NH+](C)C)c(C)n1Cc1ccncc1 ZINC000223214779 557446989 /nfs/dbraw/zinc/44/69/89/557446989.db2.gz UZIGNWICPOVFEI-BJKOFHAPSA-N 1 0 448.640 3.867 40 0 IHABRO CSc1ccc(S(=O)(=O)NCCC[NH+]2CCCCCC2)cc1NC(=O)C(C)C ZINC000223265416 557452891 /nfs/dbraw/zinc/45/28/91/557452891.db2.gz PQKVHTQBZBEAPB-UHFFFAOYSA-N 1 0 427.636 3.547 40 0 IHABRO CC(C)COc1ccc(C(=O)NC(=S)Nc2ccc(N3CC[NH+](C)CC3)cc2)cc1 ZINC000017095088 557485503 /nfs/dbraw/zinc/48/55/03/557485503.db2.gz OQOHUTHLXGLCJC-UHFFFAOYSA-N 1 0 426.586 3.600 40 0 IHABRO CCCC[C@H](c1nnnn1Cc1ccc(OC)cc1)N1CC[NH+](C2CCCCC2)CC1 ZINC000020141370 557515971 /nfs/dbraw/zinc/51/59/71/557515971.db2.gz GKQWBTJJVDIPRO-HSZRJFAPSA-N 1 0 426.609 3.912 40 0 IHABRO Cc1ccc([C@@H](c2nnnn2CCc2ccccc2)N2CC[NH+](C3CCCC3)CC2)cc1 ZINC000020142231 557516005 /nfs/dbraw/zinc/51/60/05/557516005.db2.gz MJMKYGVKACMINZ-VWLOTQADSA-N 1 0 430.600 3.874 40 0 IHABRO Cc1ccc(C)c(N2CC[NH+](C[C@H]3C(=O)O[C@@H]4CC5=CCC[C@@H](C)[C@@]5(C)[C@H](O)[C@@H]43)CC2)c1 ZINC000061997574 557830008 /nfs/dbraw/zinc/83/00/08/557830008.db2.gz LSGWJALQGUMIRM-SIWUVWLXSA-N 1 0 438.612 3.710 40 0 IHABRO Cc1cnn(CCOc2cccc(C[NH+]3CCC(O)(COc4ccc(F)cc4)CC3)c2)c1 ZINC000585270012 568616762 /nfs/dbraw/zinc/61/67/62/568616762.db2.gz AHQKIBLEDMPFAO-UHFFFAOYSA-N 1 0 439.531 3.816 40 0 IHABRO OC1(COc2ccccc2F)CC[NH+](Cc2cccc(OCCCn3ccnc3)c2)CC1 ZINC000585270046 568616774 /nfs/dbraw/zinc/61/67/74/568616774.db2.gz BHFVVWBFFDWPGR-UHFFFAOYSA-N 1 0 439.531 3.897 40 0 IHABRO Cc1nccn1CCOc1cccc(C[NH+]2CCC(O)(COc3ccc(F)cc3)CC2)c1 ZINC000585270919 568617833 /nfs/dbraw/zinc/61/78/33/568617833.db2.gz DOTNOILIBWOZJV-UHFFFAOYSA-N 1 0 439.531 3.816 40 0 IHABRO CCn1cc(S(=O)(=O)N2CC[C@H](c3cc(Nc4cccc(F)c4)cc(C)[nH+]3)C2)c(C)n1 ZINC000257215815 568672256 /nfs/dbraw/zinc/67/22/56/568672256.db2.gz CRTYFVUDNODSKX-KRWDZBQOSA-N 1 0 443.548 3.976 40 0 IHABRO C[C@@]12C[C@H]3[C@@H](Cc4ccccc4)[NH2+][C@@H]1CCC[C@@H]2N3C(=O)c1cccc(-c2cncnc2)n1 ZINC000257240890 568684114 /nfs/dbraw/zinc/68/41/14/568684114.db2.gz HVPCFMQSAHVJMQ-AMVJKZIMSA-N 1 0 439.563 3.895 40 0 IHABRO CCCn1cnc2sc(C(=O)N3C[C@@H]4C[C@@]5(C)[C@H](CCCC[C@@H]35)[N@@H+]4C)c(C)c2c1=O ZINC000257260700 568693664 /nfs/dbraw/zinc/69/36/64/568693664.db2.gz LDYLJWDDVKHGNU-JHQQDIAJSA-N 1 0 428.602 3.654 40 0 IHABRO Cc1ccc(N2C[C@@]3(CCC[N@H+](Cc4ccnc(N5CCCCC5)n4)CC3)OCC2=O)cc1 ZINC000257328246 568723718 /nfs/dbraw/zinc/72/37/18/568723718.db2.gz XEUXHLCCHXQMHV-SANMLTNESA-N 1 0 449.599 3.563 40 0 IHABRO COCCNC(=O)c1sc2nccnc2c1[C@@H]1CCC[N@H+](Cc2cccc(F)c2)C1 ZINC000257331240 568724919 /nfs/dbraw/zinc/72/49/19/568724919.db2.gz XRYCGJSBUDLIPV-MRXNPFEDSA-N 1 0 428.533 3.586 40 0 IHABRO Cc1cc(OC[C@@]2(CC(=O)N3CCN(C)CC3)CCC[N@H+](CC3CC3)C2)ccc1Cl ZINC000257343428 568729923 /nfs/dbraw/zinc/72/99/23/568729923.db2.gz ZSZPFOPVFMEFHK-XMMPIXPASA-N 1 0 434.024 3.684 40 0 IHABRO CC(C)(C)OC(=O)N[C@H]1C[N@H+](Cc2ccccc2)C[C@H]1CCC(=O)Nc1nccs1 ZINC000257343634 568730180 /nfs/dbraw/zinc/73/01/80/568730180.db2.gz ZTUWXYAITMABTI-MSOLQXFVSA-N 1 0 430.574 3.887 40 0 IHABRO O[C@H](COCCOc1ccccc1)CN1CC[NH+](C(c2ccccc2)c2ccccc2)CC1 ZINC000026781629 568739188 /nfs/dbraw/zinc/73/91/88/568739188.db2.gz DHRGVKAFAYGIMT-SANMLTNESA-N 1 0 446.591 3.850 40 0 IHABRO CC(C)n1cnc([C@@H]2C[N@H+](Cc3cccs3)C[C@]23CCN(Cc2ccncc2)C3=O)c1 ZINC000306123139 568762490 /nfs/dbraw/zinc/76/24/90/568762490.db2.gz AFNOWIHCNVJUDF-XUZZJYLKSA-N 1 0 435.597 3.939 40 0 IHABRO O=C1N(Cc2ccccc2)CCO[C@@]12C[N@H+](Cc1ccc(F)cc1)C[C@@H]2c1cccnc1 ZINC000306130346 568766065 /nfs/dbraw/zinc/76/60/65/568766065.db2.gz JDBLHQKLMNNDSU-AOYPEHQESA-N 1 0 431.511 3.618 40 0 IHABRO CC(C)n1nccc1[C@@H]1C[N@@H+](C(c2ccccc2)c2ccccc2)C[C@@]12OCCN(C)C2=O ZINC000306131209 568766696 /nfs/dbraw/zinc/76/66/96/568766696.db2.gz JYPSHEJIKUOVIO-WNCULLNHSA-N 1 0 444.579 3.880 40 0 IHABRO O=C(Nc1cccc(F)c1)c1nnc2n1C[C@@H]1C[N@@H+](Cc3ccccc3Cl)C[C@@H]1C2 ZINC000306132782 568767335 /nfs/dbraw/zinc/76/73/35/568767335.db2.gz LSBDLSCRGZKHOH-HOTGVXAUSA-N 1 0 425.895 3.627 40 0 IHABRO O=C(Nc1cccc(F)c1)c1nnc2n1C[C@H]1C[N@@H+](Cc3cccc(Cl)c3)C[C@@H]1C2 ZINC000306137097 568769909 /nfs/dbraw/zinc/76/99/09/568769909.db2.gz QLKXLSXDFOISQZ-JKSUJKDBSA-N 1 0 425.895 3.627 40 0 IHABRO CC(C)n1nccc1[C@H]1C[N@H+](CC2CCCC2)C[C@@]12OCCN(Cc1ccccc1)C2=O ZINC000306138723 568770714 /nfs/dbraw/zinc/77/07/14/568770714.db2.gz SFRIYXKTQZIBOJ-ZEQKJWHPSA-N 1 0 436.600 3.851 40 0 IHABRO COc1ccc(CN2CCO[C@@]3(C[N@H+](Cc4cccs4)C[C@@H]3c3cccnc3)C2=O)cc1 ZINC000306141386 568772212 /nfs/dbraw/zinc/77/22/12/568772212.db2.gz VUEBYPPTLUMWSP-ILBGXUMGSA-N 1 0 449.576 3.549 40 0 IHABRO CC[NH+](CC)CCCNC(=O)c1nc(-c2ccn(Cc3cccnc3)c2)n2ccccc12 ZINC000306145012 568774202 /nfs/dbraw/zinc/77/42/02/568774202.db2.gz ZUQORKUZHVGDCF-UHFFFAOYSA-N 1 0 430.556 3.708 40 0 IHABRO C[NH+](C)CCNc1nc(Nc2c(Cl)cccc2C(F)(F)F)cc(-c2cccnc2)n1 ZINC000328995108 568808790 /nfs/dbraw/zinc/80/87/90/568808790.db2.gz JFZQNDCOYIHQQZ-UHFFFAOYSA-N 1 0 436.869 3.772 40 0 IHABRO Cc1ccc(C(F)(F)F)cc1Nc1cc(-c2cccnc2)nc(NCCC[NH+](C)C)n1 ZINC000329023869 568809584 /nfs/dbraw/zinc/80/95/84/568809584.db2.gz OVRXKPSBYIXUGP-UHFFFAOYSA-N 1 0 430.478 3.817 40 0 IHABRO O=C(c1cc2n(n1)[C@H](C(F)(F)F)C[C@@H](c1cccs1)N2)N1CC[N@@H+]2CCC[C@H]2C1 ZINC000239425927 569188709 /nfs/dbraw/zinc/18/87/09/569188709.db2.gz VLXJAOYICCCTEV-XEZPLFJOSA-N 1 0 425.480 3.525 40 0 IHABRO O=C(c1cc2n(n1)[C@H](C(F)(F)F)C[C@H](c1cccs1)N2)N1CC[N@@H+]2CCC[C@H]2C1 ZINC000239425928 569188745 /nfs/dbraw/zinc/18/87/45/569188745.db2.gz VLXJAOYICCCTEV-ZENOOKHLSA-N 1 0 425.480 3.525 40 0 IHABRO COc1ccc(C[N@@H+]2CCc3nc([C@@H]4CCCN4C(=O)[C@@H]4CC=CCC4)[nH]c(=O)c3C2)cc1 ZINC000247867452 569206346 /nfs/dbraw/zinc/20/63/46/569206346.db2.gz BNQWYXJCFUPZJG-XXBNENTESA-N 1 0 448.567 3.769 40 0 IHABRO C[N@@H+]1CCc2nc([C@@H]3CCCN(C(=O)[C@H](c4ccccc4)C4CCCCC4)C3)[nH]c(=O)c2C1 ZINC000019590211 569227372 /nfs/dbraw/zinc/22/73/72/569227372.db2.gz NTNGDOTZDZICGB-ZJSXRUAMSA-N 1 0 448.611 3.828 40 0 IHABRO NC(=O)c1sc2ncccc2c1[C@H]1CCN(C(=O)CCC[NH+]2Cc3ccccc3C2)C1 ZINC000019702474 569232095 /nfs/dbraw/zinc/23/20/95/569232095.db2.gz BFFNUHLYLSBHIG-SFHVURJKSA-N 1 0 434.565 3.507 40 0 IHABRO COCCNC(=O)c1sc2ncccc2c1[C@H]1CC[N@H+](Cc2ccc(C)cc2OC)C1 ZINC000019702559 569232204 /nfs/dbraw/zinc/23/22/04/569232204.db2.gz XBYOHMCBCKRVFR-SFHVURJKSA-N 1 0 439.581 3.979 40 0 IHABRO CCn1cc(C[N@@H+]2CC[C@@H](c3nc(C)c4c(n3)N(Cc3cccc(F)c3)C(=O)CC4)C2)cn1 ZINC000019738831 569236060 /nfs/dbraw/zinc/23/60/60/569236060.db2.gz JGNYSBUAPJAZRS-HXUWFJFHSA-N 1 0 448.546 3.609 40 0 IHABRO CNC(=O)[C@@]1(Cc2cc(C3CCCCC3)no2)CC[N@H+](Cc2cnc(C(C)C)nc2)C1 ZINC000019739233 569236619 /nfs/dbraw/zinc/23/66/19/569236619.db2.gz GKOJFRWKUYQXGI-XMMPIXPASA-N 1 0 425.577 3.817 40 0 IHABRO CC(C)(C)OC(=O)N[C@]1(C[NH3+])[C@@H](c2ccccc2)[C@H]1S(=O)(=O)c1ccc(Cl)cc1 ZINC000252516710 569288321 /nfs/dbraw/zinc/28/83/21/569288321.db2.gz WAPZTEYKJAHIHL-WAOWUJCRSA-N 1 0 436.961 3.502 40 0 IHABRO Cc1cc(Nc2cc(-c3ccncc3)nc(NCC[NH+](C)C)n2)ccc1Br ZINC000329020892 569584010 /nfs/dbraw/zinc/58/40/10/569584010.db2.gz OEWNVOIDRHEWSX-UHFFFAOYSA-N 1 0 427.350 4.327 40 0 IHABRO C[NH+](C)Cc1ccccc1-c1ccc2n(c1=O)C[C@H]1C[C@@H]2CN(C(=O)c2ccccc2)C1 ZINC000004237213 291367664 /nfs/dbraw/zinc/36/76/64/291367664.db2.gz SIZRHCAKZCHFGH-SIKLNZKXSA-N 1 0 427.548 3.836 40 0 biogenic,in-vitro IHABRO O=C(NCc1ccccc1)[C@H]1C[N@@H+]2CC[C@@H]1C[C@@H]2Cn1cc(CSc2ccccc2)nn1 ZINC000008297696 291375056 /nfs/dbraw/zinc/37/50/56/291375056.db2.gz FRPXQLIDGXYTQJ-BKULYWANSA-N 1 0 447.608 3.597 40 0 biogenic,in-vitro IHABRO CCOc1ncc(C2(O)[C@@H]3CCC[C@H]2C[N@@H+](Cc2cc(C)c(O)c(C)c2)C3)c(OCC)n1 ZINC000012181084 521610453 /nfs/dbraw/zinc/61/04/53/521610453.db2.gz LGBMGYUGTJEKGM-WPUZRXDDSA-N 1 0 441.572 3.716 40 0 IHABRO COCCOc1ccc(-c2noc([C@@H]3CCC[N@@H+]3Cc3cn(C)c4ccccc34)n2)cn1 ZINC000035425460 524041854 /nfs/dbraw/zinc/04/18/54/524041854.db2.gz RJULFYCLRSCBLU-NRFANRHFSA-N 1 0 433.512 3.986 40 0 biogenic,in-vitro IHABRO Cc1ccc(C[NH+]2CCC(O)(Cn3cnc4sc5c(c4c3=O)CC[C@@H](C)C5)CC2)o1 ZINC000012188499 524441520 /nfs/dbraw/zinc/44/15/20/524441520.db2.gz JGNJWGMXSOMVEP-OAHLLOKOSA-N 1 0 427.570 3.511 40 0 IHABRO COc1ccc2[nH]cc(CC[NH2+]C[C@H]3C(=O)O[C@@H]4CC5=CCC[C@@H](C)[C@@]5(C)[C@H](O)[C@@H]43)c2c1 ZINC000016037057 525494445 /nfs/dbraw/zinc/49/44/45/525494445.db2.gz BJRTZLZJYHGJHK-MZSFLVEDSA-N 1 0 438.568 3.594 40 0 IHABRO COc1cccc(C[NH2+]CCCSc2nnnn2C)c1OCc1ccc(Cl)cc1 ZINC000022109171 526014113 /nfs/dbraw/zinc/01/41/13/526014113.db2.gz YORVPERMAKVIAD-UHFFFAOYSA-N 1 0 433.965 3.723 40 0 IHABRO COC(=O)c1ccc(Cl)c(S(=O)(=O)NCc2ccccc2C[NH+]2CCCCC2)c1 ZINC000027963107 556436222 /nfs/dbraw/zinc/43/62/22/556436222.db2.gz RVJAMJSQUQVIBZ-UHFFFAOYSA-N 1 0 436.961 3.591 40 0 IHABRO COC(=O)c1ccc(C(=O)OC)c(NC(=O)C2CC[NH+](Cc3cccc(Cl)c3)CC2)c1 ZINC000039768379 556437300 /nfs/dbraw/zinc/43/73/00/556437300.db2.gz RUFWDSJRYHFAHJ-UHFFFAOYSA-N 1 0 444.915 3.764 40 0 IHABRO O=C(Nc1ccccc1C(=O)N1CCOCC1)[C@@H]1CCC[N@@H+](Cc2ccccc2Cl)C1 ZINC000030939801 556515941 /nfs/dbraw/zinc/51/59/41/556515941.db2.gz MRBTTYBGNLVBBN-LJQANCHMSA-N 1 0 441.959 3.663 40 0 IHABRO CN(C)S(=O)(=O)c1ccc2c(c1)CCN2C(=O)c1ccc(C[NH+]2CCCCCC2)cc1 ZINC000030947479 556517512 /nfs/dbraw/zinc/51/75/12/556517512.db2.gz IQELGWOBGNDALL-UHFFFAOYSA-N 1 0 441.597 3.516 40 0 IHABRO Cc1cc(C(=O)NCCC[NH+]2CCCCCC2)ccc1NS(=O)(=O)c1ccccc1 ZINC000013668976 556549587 /nfs/dbraw/zinc/54/95/87/556549587.db2.gz UKBAEWPERBWWJK-UHFFFAOYSA-N 1 0 429.586 3.792 40 0 IHABRO O=C(Nc1ccc(S(=O)(=O)N2CCCC2)cc1)c1ccc(C[NH+]2CCCCC2)cc1 ZINC000013678253 556555509 /nfs/dbraw/zinc/55/55/09/556555509.db2.gz ADOAWRDZCRCAQK-UHFFFAOYSA-N 1 0 427.570 3.709 40 0 IHABRO Cc1cc(-c2cnc3cc(C)nn3c2[C@H]2CCC[N@H+](CC(=O)N3CCCCCC3)C2)on1 ZINC000019124146 556702593 /nfs/dbraw/zinc/70/25/93/556702593.db2.gz RADVYAFKFLGFDD-IBGZPJMESA-N 1 0 436.560 3.583 40 0 IHABRO O=C(c1ccccc1C[NH+]1CCCCC1)N1CCOC[C@H](Cc2cccc3n[nH]cc32)C1 ZINC000257220273 556707351 /nfs/dbraw/zinc/70/73/51/556707351.db2.gz DKFUOINPUSNCTP-HXUWFJFHSA-N 1 0 432.568 3.880 40 0 IHABRO c1cn2cc(C[C@@H]3COCC[N@@H+](Cc4ccccc4OCc4ccccc4)C3)ncc2n1 ZINC000257231246 556709386 /nfs/dbraw/zinc/70/93/86/556709386.db2.gz GFXLOLKBROCMOA-QFIPXVFZSA-N 1 0 428.536 3.999 40 0 IHABRO Cc1cccc(CC(=O)N2CCC[C@H]2c2nc3c(c(=O)[nH]2)C[N@H+](C2CCC(C)CC2)CC3)c1 ZINC000019234715 556719096 /nfs/dbraw/zinc/71/90/96/556719096.db2.gz UVZBTUDRDKYTNH-DLUKIOLESA-N 1 0 448.611 3.921 40 0 IHABRO CCOc1ccc(NC(=S)N(CC[NH+](C)C)Cc2cc3cc(C)ccc3[nH]c2=O)cc1 ZINC000000880583 556732285 /nfs/dbraw/zinc/73/22/85/556732285.db2.gz HPUMTXKGTLWDOF-UHFFFAOYSA-N 1 0 438.597 3.996 40 0 IHABRO O[C@@H](C[NH+]1CCC(O)(c2ccc(C(F)(F)F)cc2)CC1)c1ccc2c(c1)OCCCO2 ZINC000019332970 556737645 /nfs/dbraw/zinc/73/76/45/556737645.db2.gz IRJKHMSQQMWFOZ-IBGZPJMESA-N 1 0 437.458 3.884 40 0 IHABRO O=C(CCc1nc2ccccc2s1)N1CCC(O)(C[N@@H+]2CCc3ccccc3C2)CC1 ZINC000019375383 556751433 /nfs/dbraw/zinc/75/14/33/556751433.db2.gz PKZPACZSLYYMOS-UHFFFAOYSA-N 1 0 435.593 3.641 40 0 IHABRO CCC(CC)C(=O)N1CC[C@H](c2nc3c(c(=O)[nH]2)C[N@H+](Cc2ccccc2OC)CC3)C1 ZINC000019500098 556772145 /nfs/dbraw/zinc/77/21/45/556772145.db2.gz JQCGSOQJZISENK-IBGZPJMESA-N 1 0 438.572 3.501 40 0 IHABRO CCCC(=O)N1CCc2nc([C@H]3CCC[N@H+](Cc4ccc(C(C)C)cc4)C3)[nH]c(=O)c2C1 ZINC000019501585 556772947 /nfs/dbraw/zinc/77/29/47/556772947.db2.gz MJKNNFIUKLMBID-NRFANRHFSA-N 1 0 436.600 3.958 40 0 IHABRO COc1ccc([C@H](O)C[NH+]2CCC3(CC2)C[C@H](O)c2cc(Cl)ccc2O3)cc1OC ZINC000019559908 556801542 /nfs/dbraw/zinc/80/15/42/556801542.db2.gz CSWLEDBZLRTTHX-RBUKOAKNSA-N 1 0 433.932 3.741 40 0 IHABRO COc1ccc2c(c1)[nH]cc2[C@@H](O)C[NH+]1CCC2(CC1)C[C@@H](O)c1cc(OC)ccc1O2 ZINC000019562177 556803618 /nfs/dbraw/zinc/80/36/18/556803618.db2.gz AXJSHCAYUXIJLL-PKTZIBPZSA-N 1 0 438.524 3.569 40 0 IHABRO COc1cccc(C[NH+]2CCC([C@H](NC(=O)c3ccccn3)c3ccccn3)CC2)c1OC ZINC000019567644 556807931 /nfs/dbraw/zinc/80/79/31/556807931.db2.gz WPWZKVIATDVYAR-DEOSSOPVSA-N 1 0 446.551 3.877 40 0 IHABRO Cc1cc(C)cc(C2(C(=O)N(C)Cc3ccc([C@H]4C[N@H+](C)C[C@@H]4C(N)=O)cc3)CCCC2)c1 ZINC000019698772 556857836 /nfs/dbraw/zinc/85/78/36/556857836.db2.gz CLWPBTDRZCIMDD-RPBOFIJWSA-N 1 0 447.623 3.904 40 0 IHABRO Cn1cc2c(n1)[C@@H](C(=O)NCCc1ccc(F)cc1)C[N@@H+](Cc1cccc3cccnc31)C2 ZINC000019701241 556861319 /nfs/dbraw/zinc/86/13/19/556861319.db2.gz SVHSEEHVCOTWEK-QHCPKHFHSA-N 1 0 443.526 3.566 40 0 IHABRO Cn1cc2c(n1)[C@H](C(=O)NCCc1ccc(F)cc1)C[N@@H+](Cc1cccc3cccnc31)C2 ZINC000019701240 556861333 /nfs/dbraw/zinc/86/13/33/556861333.db2.gz SVHSEEHVCOTWEK-HSZRJFAPSA-N 1 0 443.526 3.566 40 0 IHABRO Cc1ccc(C2(C(=O)N(C)Cc3nc([C@@H]4CCC[NH2+]C4)cc(N(C)C)n3)CCCC2)cc1 ZINC000019709988 556871881 /nfs/dbraw/zinc/87/18/81/556871881.db2.gz NSPYJBZOZIEXOO-HXUWFJFHSA-N 1 0 435.616 3.788 40 0 IHABRO CNc1nc(C2CC[NH+](C)CC2)nc2c1CCN(C(=O)[C@H](C)Cc1cccc(Cl)c1)C2 ZINC000019710698 556874427 /nfs/dbraw/zinc/87/44/27/556874427.db2.gz JSQYLDVBVBBFBL-MRXNPFEDSA-N 1 0 442.007 3.744 40 0 IHABRO Cc1nc([C@@H]2CCC[N@@H+](C3CCOCC3)C2)nc2c1CCC(=O)N2Cc1ccccc1F ZINC000019741413 556883632 /nfs/dbraw/zinc/88/36/32/556883632.db2.gz OJVJXVMGPJEGMN-LJQANCHMSA-N 1 0 438.547 3.762 40 0 IHABRO C[C@]1(C2CC[NH+](CC(=O)N3CCCCC3)CC2)CCCCN(Cc2ccccc2)C1=O ZINC000019744114 556889717 /nfs/dbraw/zinc/88/97/17/556889717.db2.gz FVRQJNKTULXFNO-AREMUKBSSA-N 1 0 425.617 3.930 40 0 IHABRO Cc1nn(C)c2nc(C3CC[NH+](Cc4ccc(OCCN5CCCC5=O)cc4)CC3)ccc12 ZINC000019744592 556891051 /nfs/dbraw/zinc/89/10/51/556891051.db2.gz LLQWSRHMSMMUGH-UHFFFAOYSA-N 1 0 447.583 3.658 40 0 IHABRO O=C(NCCOc1cccc(F)c1)c1ccc([C@@H]2CCC[N@H+](Cc3ccccn3)C2)nc1 ZINC000019752794 556896533 /nfs/dbraw/zinc/89/65/33/556896533.db2.gz NXJNUIOOSWTMCH-HXUWFJFHSA-N 1 0 434.515 3.804 40 0 IHABRO COc1cccc(CNC(=O)c2cnc([C@@H]3CC[N@H+](Cc4cccc(F)c4)C3)nc2C)c1 ZINC000019758286 556902130 /nfs/dbraw/zinc/90/21/30/556902130.db2.gz HXKBNHXFCZSAPY-HXUWFJFHSA-N 1 0 434.515 3.852 40 0 IHABRO CN(C)c1nc2ccccc2cc1C[N@@H+]1CC[C@H](c2cc(C(N)=O)c3ccccc3n2)C1 ZINC000019762096 556906263 /nfs/dbraw/zinc/90/62/63/556906263.db2.gz VXVPZCRURMTRND-SFHVURJKSA-N 1 0 425.536 3.937 40 0 IHABRO COc1cc2c(cc1C[N@@H+]1CCC[C@@H](c3ccc(Nc4ncccn4)cn3)C1)OCCO2 ZINC000072353459 556926887 /nfs/dbraw/zinc/92/68/87/556926887.db2.gz NTEZCKUAVKCCCB-QGZVFWFLSA-N 1 0 433.512 3.775 40 0 IHABRO Cc1ccc([C@@H]2[C@@H](NC(=O)c3ccc(F)cc3)C(=O)N/[N+]2=C\c2ccc(Cl)cc2)cc1 ZINC000409052405 556930764 /nfs/dbraw/zinc/93/07/64/556930764.db2.gz DRCOGQVBNAJHDZ-MYPDDRRYSA-O 1 0 436.894 3.804 40 0 IHABRO CCN(CC)c1ccc(/C=[N+]2\NC(=O)[C@@H](NC(=O)c3ccccc3)[C@H]2c2ccccc2)cc1 ZINC000409052986 556931035 /nfs/dbraw/zinc/93/10/35/556931035.db2.gz FYMAEJZWVNEZKR-LOSJGSFVSA-O 1 0 441.555 3.549 40 0 IHABRO Cc1ccc(/C=[N+]2\NC(=O)[C@H](NC(=O)c3ccc(C)cc3)[C@H]2c2ccc(Cl)cc2)cc1 ZINC000409057426 556934797 /nfs/dbraw/zinc/93/47/97/556934797.db2.gz PVOWQMRARWMRJT-VNGKGULCSA-O 1 0 432.931 3.973 40 0 IHABRO COc1ccc(C(=O)N[C@H]2C(=O)N/[N+](=C\c3ccc(C)cc3)[C@H]2c2ccc(Cl)cc2)cc1 ZINC000409057982 556935000 /nfs/dbraw/zinc/93/50/00/556935000.db2.gz QSFQBPFREVVWPL-WSBKAMHLSA-O 1 0 448.930 3.673 40 0 IHABRO Cc1ccc([C@H]2[C@H](NC(=O)c3cccc(C)c3)C(=O)N/[N+]2=C\c2ccccc2Cl)cc1 ZINC000409060101 556936929 /nfs/dbraw/zinc/93/69/29/556936929.db2.gz SQWKUKAMHHIBBR-WAUWHALJSA-O 1 0 432.931 3.973 40 0 IHABRO Cc1ccccc1/C=[N+]1\NC(=O)[C@@H](NC(=O)c2ccc(F)cc2)[C@@H]1c1ccc(Cl)cc1 ZINC000409060331 556937307 /nfs/dbraw/zinc/93/73/07/556937307.db2.gz PZJUTESUPJNIFR-GWLUTCJNSA-O 1 0 436.894 3.804 40 0 IHABRO Cc1nc(Cn2ncc3ccccc3c2=O)cc(NC[C@@H](c2ccccc2Cl)[NH+](C)C)n1 ZINC000072373352 556946589 /nfs/dbraw/zinc/94/65/89/556946589.db2.gz TZOGMQHAQOHIMJ-QFIPXVFZSA-N 1 0 448.958 3.911 40 0 IHABRO COc1cc2c(cc1C[N@@H+]1CCC[C@@H](c3ccc4c(NC(C)C)n[nH]c4n3)C1)OCCO2 ZINC000072374479 556948248 /nfs/dbraw/zinc/94/82/48/556948248.db2.gz RJDHJOVIWJUYAP-MRXNPFEDSA-N 1 0 437.544 3.938 40 0 IHABRO Cc1cc(Nc2ncccc2C)cc([C@H]2CCCN(CC(=O)NCc3ccccn3)C2)[nH+]1 ZINC000072374938 556949434 /nfs/dbraw/zinc/94/94/34/556949434.db2.gz NHRDUCYTSBBMIL-FQEVSTJZSA-N 1 0 430.556 3.728 40 0 IHABRO CC(C)c1[nH]c2ncccc2c1[C@@H]1C[N@H+](Cc2ccccc2)C[C@H]1NC(=O)c1cnn(C)c1 ZINC000072395512 556967272 /nfs/dbraw/zinc/96/72/72/556967272.db2.gz DRJGLVFNJBDDLG-FGZHOGPDSA-N 1 0 442.567 3.818 40 0 IHABRO CCOc1cc(C[NH+]2CCC([C@@H]3C[C@H](C(F)(F)F)n4ncnc4N3)CC2)ccc1OC ZINC000072395703 556968067 /nfs/dbraw/zinc/96/80/67/556968067.db2.gz YRGLRXYAJZXFQA-QFBILLFUSA-N 1 0 439.482 3.885 40 0 IHABRO COc1cccc([C@@H]2CN(C(=O)C[N@@H+]3CC[C@@H]4CCCC[C@H]4C3)C[C@H]2c2csnn2)c1 ZINC000257215958 556981348 /nfs/dbraw/zinc/98/13/48/556981348.db2.gz CSKWEIGZPNEZTK-XODARUQUSA-N 1 0 440.613 3.768 40 0 IHABRO Cc1cccc(-c2ccc3c(c2)C2(CN3C(=O)CCN3CC[NH+](C)CC3)CCOCC2)c1 ZINC000585105917 557039265 /nfs/dbraw/zinc/03/92/65/557039265.db2.gz YXPGZBXSYQOJBD-UHFFFAOYSA-N 1 0 433.596 3.694 40 0 IHABRO CCC[C@H](C)[N@H+]1C[C@H]2[C@@H](C1)C(=O)NC21CCN(C(=O)C2(c3cccc(Cl)c3)CC2)CC1 ZINC000585106190 557039698 /nfs/dbraw/zinc/03/96/98/557039698.db2.gz BBGGTJXRWWGQIP-WMQCIHAUSA-N 1 0 444.019 3.599 40 0 IHABRO CCCN1CCN(C(=O)C2CC[NH2+]CC2)C[C@@H](Cc2ccccc2-c2ccccc2)C1=O ZINC000585172786 557135259 /nfs/dbraw/zinc/13/52/59/557135259.db2.gz VSPPQQLPBJOOBD-XMMPIXPASA-N 1 0 433.596 3.593 40 0 IHABRO COc1ccc(C[NH2+]Cc2ccc(OCc3nnnn3-c3ccc(C)cc3)c(OC)c2)cc1 ZINC000022108344 557177818 /nfs/dbraw/zinc/17/78/18/557177818.db2.gz GOWCHNLMBWMXAY-UHFFFAOYSA-N 1 0 445.523 3.857 40 0 IHABRO OC1(COc2ccc(F)cc2)CC[NH+](Cc2cccc(OCC[NH+]3CCCC3)c2)CC1 ZINC000585280440 557220419 /nfs/dbraw/zinc/22/04/19/557220419.db2.gz NOXDWXVFYUKQLN-UHFFFAOYSA-N 1 0 428.548 3.706 40 0 IHABRO COc1ccc(-c2noc(CNC(=O)C3CC[NH+](Cc4ccccc4Cl)CC3)n2)cc1 ZINC000219410523 557243200 /nfs/dbraw/zinc/24/32/00/557243200.db2.gz FKXACGBTFFXIMY-UHFFFAOYSA-N 1 0 440.931 3.927 40 0 IHABRO O=C(NCc1ccccc1)NC1(C(=O)NC2CC[NH+](Cc3ccccc3)CC2)CCCCC1 ZINC000013563174 557353386 /nfs/dbraw/zinc/35/33/86/557353386.db2.gz JBIRYXCOSWFQLB-UHFFFAOYSA-N 1 0 448.611 3.970 40 0 IHABRO C[NH+](C)CCCNC(=O)c1ccc([C@@H]2SCC(=O)N2Cc2ccc(Cl)cc2)cc1 ZINC000013595977 557356627 /nfs/dbraw/zinc/35/66/27/557356627.db2.gz UGIGBJSSRWVEEC-QFIPXVFZSA-N 1 0 431.989 3.796 40 0 IHABRO COc1ccc2c(c1)OC1(CC[NH+](C[C@H](O)c3ccc(Br)cc3)CC1)C[C@H]2O ZINC000013998247 557402924 /nfs/dbraw/zinc/40/29/24/557402924.db2.gz WFMHTROHQNRTAM-UXHICEINSA-N 1 0 448.357 3.842 40 0 IHABRO Cc1cc([C@H]2[C@H](c3ccccn3)NC(=S)N2CCC[NH+](C)C)c(C)n1Cc1ccncc1 ZINC000223214840 557446884 /nfs/dbraw/zinc/44/68/84/557446884.db2.gz UZIGNWICPOVFEI-ZEQRLZLVSA-N 1 0 448.640 3.867 40 0 IHABRO Cc1cc(S(=O)(=O)NCc2ccccc2C[NH+]2CCCCC2)ccc1N1CCCC1=O ZINC000224833966 557656648 /nfs/dbraw/zinc/65/66/48/557656648.db2.gz ACPKOZAKODJIIJ-UHFFFAOYSA-N 1 0 441.597 3.586 40 0 IHABRO Cc1ccc(C(=O)NCCC[N@@H+]2CCc3ccccc3C2)c(I)c1 ZINC000225031006 557680207 /nfs/dbraw/zinc/68/02/07/557680207.db2.gz YBDAUOKKOKBBFR-UHFFFAOYSA-N 1 0 434.321 3.778 40 0 IHABRO O=C(Nc1ccc2c(c1)OCO2)c1ccc(CN2CC[NH+](Cc3ccccc3)CC2)cc1 ZINC000059401500 557822586 /nfs/dbraw/zinc/82/25/86/557822586.db2.gz PUUCJOIHHFGAAG-UHFFFAOYSA-N 1 0 429.520 3.985 40 0 IHABRO O=C(C[C@@H]1CC[NH2+]C[C@@H]1Cc1cc(COc2ccccc2)on1)NCc1cccs1 ZINC000015673623 560230783 /nfs/dbraw/zinc/23/07/83/560230783.db2.gz OVYJHYFFYCKGGY-ROUUACIJSA-N 1 0 425.554 3.790 40 0 biogenic,in-vitro IHABRO C[NH+](C)CCOc1ccccc1C(=O)N1CCC[C@H](c2cccc(Nc3cnccn3)n2)C1 ZINC000257221486 568675015 /nfs/dbraw/zinc/67/50/15/568675015.db2.gz DPFJIENUSVJBOO-IBGZPJMESA-N 1 0 446.555 3.575 40 0 IHABRO c1cc2c(C[C@H]3COCC[N@@H+](Cc4ccccc4OCc4cccnc4)C3)cccn2n1 ZINC000257227381 568677630 /nfs/dbraw/zinc/67/76/30/568677630.db2.gz FPABGPADEGOBQI-JOCHJYFZSA-N 1 0 428.536 3.999 40 0 IHABRO Cc1cc(Nc2ncccn2)cc(C2CCN(C(=O)[C@H]3CC(=O)OC34CCCCC4)CC2)[nH+]1 ZINC000257231489 568679562 /nfs/dbraw/zinc/67/95/62/568679562.db2.gz GGXVNBCOOVZVBJ-HXUWFJFHSA-N 1 0 449.555 3.896 40 0 IHABRO Cc1nc([C@@H]2CC[N@@H+](Cc3ccc(C(C)C)cc3)C2)nc(C)c1CC(=O)N1CCOCC1 ZINC000257239906 568683819 /nfs/dbraw/zinc/68/38/19/568683819.db2.gz HRHZBALLCWFRPU-HSZRJFAPSA-N 1 0 436.600 3.608 40 0 IHABRO CNc1nc(C)c(C(=O)N2CCO[C@H](c3cc(Nc4nc(C)cs4)cc(C)n3)C2)s1 ZINC000257242917 568684954 /nfs/dbraw/zinc/68/49/54/568684954.db2.gz IESLRTNHOTZKDJ-INIZCTEOSA-N 1 0 444.586 3.919 40 0 IHABRO COCCN1C(=O)C[C@H](c2ccc(Cl)cc2)[C@@H]2[C@H]1CCC[C@@H]2[NH2+]CCCn1ccnc1 ZINC000257260642 568693329 /nfs/dbraw/zinc/69/33/29/568693329.db2.gz LDSNJQAPJHDXNR-GBAAUQCPSA-N 1 0 445.007 3.716 40 0 IHABRO Cc1ccc2c(c1)OC(C)(C)[C@H]1CC3(CN(CC(=O)Nc4ccnn4C(C)C)C3)CO[C@H]21 ZINC000257263734 568694923 /nfs/dbraw/zinc/69/49/23/568694923.db2.gz LRESQGIURPWBPC-WMZHIEFXSA-N 1 0 438.572 3.962 40 0 IHABRO Cc1cc(Cc2cccc(C(F)(F)F)c2)cc([C@H]2CN(C(=O)C[NH+]3CCCC3)CCO2)n1 ZINC000257278134 568701457 /nfs/dbraw/zinc/70/14/57/568701457.db2.gz OAYIZLVGHSZPIJ-JOCHJYFZSA-N 1 0 447.501 3.995 40 0 IHABRO Cc1ccc(-c2csc(NC(=O)CN3CC[C@H](Oc4ccccc4)[C@@](C)(O)C3)n2)cc1 ZINC000257324891 568722302 /nfs/dbraw/zinc/72/23/02/568722302.db2.gz WQQDHAVRKPAVAQ-URXFXBBRSA-N 1 0 437.565 3.961 40 0 IHABRO CSCC[C@@H]([NH3+])C(=O)N1CC[C@H]2O[C@H]3c4cc(Cl)ccc4OC(C)(C)[C@@H]3C[C@H]2C1 ZINC000257329040 568723945 /nfs/dbraw/zinc/72/39/45/568723945.db2.gz XICXYSHDEOPNHC-YDQVPQBGSA-N 1 0 439.021 3.886 40 0 IHABRO O=C(C[NH+]1CCC(CCc2ccnc(NC(=O)c3ccc(F)cc3)c2)CC1)N1CCCC1 ZINC000257342223 568729442 /nfs/dbraw/zinc/72/94/42/568729442.db2.gz ZNQDLTXKEMSBJO-UHFFFAOYSA-N 1 0 438.547 3.740 40 0 IHABRO O=C1N(Cc2ccsc2)CCO[C@]12C[N@H+](Cc1cccc(F)c1)C[C@@H]2c1cccnc1 ZINC000306128354 568765180 /nfs/dbraw/zinc/76/51/80/568765180.db2.gz GYLONOFBTDSHJC-VWNXMTODSA-N 1 0 437.540 3.679 40 0 IHABRO O=C(Nc1cccc(F)c1)c1nnc2n1C[C@H]1C[N@@H+](Cc3ccc(Cl)cc3)C[C@@H]1C2 ZINC000306129499 568765611 /nfs/dbraw/zinc/76/56/11/568765611.db2.gz IFAKMTXMZBOARO-JKSUJKDBSA-N 1 0 425.895 3.627 40 0 IHABRO O=C1N(Cc2ccsc2)CCO[C@@]12C[N@H+](CCc1ccccc1)C[C@H]2c1cccnc1 ZINC000306131410 568766777 /nfs/dbraw/zinc/76/67/77/568766777.db2.gz KDUFRPLLOXSLFE-UKILVPOCSA-N 1 0 433.577 3.583 40 0 IHABRO O=C(C1CC=CC1)N1CCC2(CC1)Oc1ccccc1-c1c2cnn1CC[NH+]1CCCC1 ZINC000306132603 568767478 /nfs/dbraw/zinc/76/74/78/568767478.db2.gz LNQBQNVTEIZAPX-UHFFFAOYSA-N 1 0 432.568 3.822 40 0 IHABRO CC(C)NC(=O)c1nnc2n1C[C@H]1[N@@H+](Cc3ccsc3)CC[C@]1(c1ccccc1)CC2 ZINC000306139476 568771264 /nfs/dbraw/zinc/77/12/64/568771264.db2.gz SYFGYOLRUYMCCE-YKSBVNFPSA-N 1 0 435.597 3.637 40 0 IHABRO O=C1N(Cc2ccccc2)CCO[C@@]12C[N@H+](Cc1ccccc1F)C[C@@H]2c1cccnc1 ZINC000306144499 568773881 /nfs/dbraw/zinc/77/38/81/568773881.db2.gz ZGQGJEDOAQAVAC-ZEQKJWHPSA-N 1 0 431.511 3.618 40 0 IHABRO C[NH+](C)CCNc1nc(Nc2ccccc2F)cc(-c2cccc(OC(F)(F)F)c2)n1 ZINC000328981267 568808402 /nfs/dbraw/zinc/80/84/02/568808402.db2.gz GTTVVCXQTBMICX-UHFFFAOYSA-N 1 0 435.425 3.742 40 0 IHABRO Cc1ccc(Nc2cc(-c3ccccc3)nc(NCC[NH+](C)C)n2)c(Br)c1 ZINC000329018387 568809520 /nfs/dbraw/zinc/80/95/20/568809520.db2.gz NRFXDHONXRZNDC-UHFFFAOYSA-N 1 0 426.362 3.775 40 0 IHABRO COc1ccc(C[N@@H+]2CCc3nc([C@@H]4CCCN4C(=O)C[C@@H]4C=CCC4)[nH]c(=O)c3C2)cc1 ZINC000247908838 569206332 /nfs/dbraw/zinc/20/63/32/569206332.db2.gz UBWKYTZCKVZNMI-JPYJTQIMSA-N 1 0 448.567 3.769 40 0 IHABRO Cn1cc(C[N@@H+]2CCC[C@H]([C@H](NC(=O)[C@H]3CCCO3)c3ccccn3)C2)c2ccccc21 ZINC000248085946 569207017 /nfs/dbraw/zinc/20/70/17/569207017.db2.gz BJNYRELVDANSQB-OWAUWMPXSA-N 1 0 432.568 3.822 40 0 IHABRO C[C@H]1Cc2cc(C[N@@H+]3CCC[C@](Cc4ccccc4-c4cncnc4)(C(N)=O)C3)ccc2O1 ZINC000253594217 569208964 /nfs/dbraw/zinc/20/89/64/569208964.db2.gz SVTOYUQVPXKJDV-UZTOHYMASA-N 1 0 442.563 3.777 40 0 IHABRO C[C@@H]1Cc2cc(C[N@@H+]3CCC[C@H]([C@H](NC(=O)[C@H]4CCCO4)c4ccccn4)C3)ccc2O1 ZINC000253594337 569208993 /nfs/dbraw/zinc/20/89/93/569208993.db2.gz YNDJUFYEHGEVFJ-WQTPVJRFSA-N 1 0 435.568 3.654 40 0 IHABRO COc1ccc(CNC(=O)C2CC[NH+](Cc3ccc(Cl)cc3)CC2)c(OC)c1OC ZINC000009062675 569219660 /nfs/dbraw/zinc/21/96/60/569219660.db2.gz UTURLQIRLGBNKM-UHFFFAOYSA-N 1 0 432.948 3.894 40 0 IHABRO Cc1ccc(C[NH+]2CCC(C(=O)Nc3ccccc3C(=O)NC[C@@H]3CCCO3)CC2)cc1 ZINC000009063175 569219801 /nfs/dbraw/zinc/21/98/01/569219801.db2.gz NXRGMJIBYHGYQC-QFIPXVFZSA-N 1 0 435.568 3.755 40 0 IHABRO CN(C)c1nc2ccccc2cc1C[N@@H+]1CC[C@@H](c2c3cccnc3sc2C(N)=O)C1 ZINC000019702124 569231767 /nfs/dbraw/zinc/23/17/67/569231767.db2.gz LGLNWLULPFVUKO-MRXNPFEDSA-N 1 0 431.565 3.999 40 0 IHABRO CNc1cc(C2CC[NH2+]CC2)nc(CN(C)Cc2ccc(OC3CCCC3)c(OC)c2)n1 ZINC000019710050 569234936 /nfs/dbraw/zinc/23/49/36/569234936.db2.gz NUAIHDRKAKDDJO-UHFFFAOYSA-N 1 0 439.604 3.947 40 0 IHABRO COc1ccc(CN2C(=O)CCCC[C@@H]3[C@@H]2CC[N@@H+]3Cc2ccnc(N3CCCC3)n2)cc1 ZINC000019713106 569235447 /nfs/dbraw/zinc/23/54/47/569235447.db2.gz HVAMXLXEICMECU-RPWUZVMVSA-N 1 0 449.599 3.631 40 0 IHABRO Cc1c(C[N@H+]2CCC[C@H](c3ncc(C(=O)N(C)C)c(C)n3)C2)c(-c2ccccc2)nn1C ZINC000019763086 569237907 /nfs/dbraw/zinc/23/79/07/569237907.db2.gz ACMSVUYSSCJYOB-FQEVSTJZSA-N 1 0 432.572 3.575 40 0 IHABRO CC(C)(C)OC(=O)N[C@@]1(C[NH3+])[C@H](S(=O)(=O)c2ccccc2)[C@H]1c1ccc(Cl)cc1 ZINC000252515871 569288187 /nfs/dbraw/zinc/28/81/87/569288187.db2.gz OFWVXHUKENCCBU-DBXWQHBBSA-N 1 0 436.961 3.502 40 0 IHABRO C[C@@H]1CC[C@@H]2[N@H+](C1)C[C@H]1[C@@H]3C[C@H]4[C@@H](C[C@H](O)[C@H]5C[C@@H](O)CC[C@]45C)[C@@H]3CC[C@@H]1[C@]2(C)O ZINC000056874812 569427305 /nfs/dbraw/zinc/42/73/05/569427305.db2.gz IUKLSMSEHKDIIP-SWOAVMBCSA-N 1 0 431.661 3.678 40 0 in-vitro IHABRO C[C@H]1CC[C@@H]2[N@H+](C1)C[C@H]1[C@@H]3C[C@H]4[C@H](CC(=O)[C@H]5C[C@@H](O)CC[C@]45C)[C@@H]3CC[C@H]1[C@]2(C)O ZINC000070707833 569553374 /nfs/dbraw/zinc/55/33/74/569553374.db2.gz IQDIERHFZVCNRZ-LODRTTMNSA-N 1 0 429.645 3.886 40 0 biogenic IHABRO Cc1cc(Br)ccc1Nc1cc(-c2cccnc2)nc(NCC[NH+](C)C)n1 ZINC000328956539 569583264 /nfs/dbraw/zinc/58/32/64/569583264.db2.gz AGXZYMLTIMTFQY-UHFFFAOYSA-N 1 0 427.350 4.327 40 0 IHABRO CN1CCC([N@H+]2C[C@H]3C[C@H](Cn4c(=O)ccc(-c5ccc(OC(F)(F)F)cc5)c43)C2)CC1 ZINC000004258732 291367856 /nfs/dbraw/zinc/36/78/56/291367856.db2.gz ZMMQIXUGTAESJO-FUHWJXTLSA-N 1 0 447.501 3.927 40 0 biogenic,in-vitro IHABRO COCCNC(=O)[C@@H]1Cc2cn(Cc3c(C)noc3C)c3cccc(c23)[C@H](CC(C)C)[NH2+]1 ZINC000049171810 291368782 /nfs/dbraw/zinc/36/87/82/291368782.db2.gz NEELZWBUWYXSCE-VXKWHMMOSA-N 1 0 438.572 3.659 40 0 biogenic,in-vitro IHABRO COc1ccc(-c2cc(C[C@H]3C[NH2+]CC[C@H]3CC(=O)NCc3ccccc3OC)no2)cc1 ZINC000008623833 291370225 /nfs/dbraw/zinc/37/02/25/291370225.db2.gz FHEJUUVHDDSWAR-FPOVZHCZSA-N 1 0 449.551 3.834 40 0 biogenic,in-vitro IHABRO COc1ccccc1-c1cc([C@H]2C[N@@H+]3CC[C@H]2C[C@@H]3CNC(=O)C2CCCCC2)n(C)n1 ZINC000012601977 291372083 /nfs/dbraw/zinc/37/20/83/291372083.db2.gz FDRVQVYFEKHQJJ-VWPQPMDRSA-N 1 0 436.600 3.970 40 0 biogenic,in-vitro IHABRO CC[NH+](CC)CCNC(=O)c1ccc(NS(=O)(=O)c2ccc3ccccc3c2)cc1 ZINC000006213729 193892651 /nfs/dbraw/zinc/89/26/51/193892651.db2.gz FAMIEGBCSBBETC-UHFFFAOYSA-N 1 0 425.554 3.712 40 0 IHABRO COc1cccc(-n2cccc2[C@@H]2[C@@H](c3ccccn3)NC(=S)N2CCC[NH+](C)C)c1 ZINC000223237471 193956192 /nfs/dbraw/zinc/95/61/92/193956192.db2.gz FLLGAMXOQKULOM-DHIUTWEWSA-N 1 0 435.597 3.805 40 0 IHABRO CN1CCC([NH2+][C@H]2CC(C)(C)[C@@H]3C[C@@](C)(O)CC[C@]23CCC(=O)NCc2ccco2)CC1 ZINC000020464660 523777278 /nfs/dbraw/zinc/77/72/78/523777278.db2.gz SKLPTHIGWZWAHN-JPMIEVGJSA-N 1 0 445.648 3.696 40 0 biogenic,in-vitro IHABRO C[C@H]1CC[C@@H]2[N@H+](C1)C[C@H]1[C@@H]3C[C@H]4[C@@H](CC(=O)[C@H]5C[C@H](O)CC[C@]45C)[C@@H]3CC[C@@H]1[C@]2(C)O ZINC000070673301 524374400 /nfs/dbraw/zinc/37/44/00/524374400.db2.gz IQDIERHFZVCNRZ-HTBGBFGVSA-N 1 0 429.645 3.886 40 0 biogenic IHABRO O=C(C[NH+]1CCC(n2nnc3ccccc32)CC1)NC(c1ccccc1)c1ccccc1 ZINC000004968192 556024501 /nfs/dbraw/zinc/02/45/01/556024501.db2.gz VIBDDEYAZURIPZ-UHFFFAOYSA-N 1 0 425.536 3.974 40 0 IHABRO Cc1ccc(S(=O)(=O)Nc2ccc(C(=O)NCCC[NH+]3CCCCCC3)cc2)cc1 ZINC000010111235 556325692 /nfs/dbraw/zinc/32/56/92/556325692.db2.gz KGHPCOKUCNMWRV-UHFFFAOYSA-N 1 0 429.586 3.792 40 0 IHABRO Cc1ccc(C)c(NS(=O)(=O)c2cc(C(=O)NCCC[NH+]3CCCC3)ccc2C)c1 ZINC000010112488 556325952 /nfs/dbraw/zinc/32/59/52/556325952.db2.gz FTRDPJRSSZQGIG-UHFFFAOYSA-N 1 0 429.586 3.628 40 0 IHABRO Cc1cc(C[NH+]2CCCCC2)oc1C(=O)N1C[C@H]2[C@H](CC[C@@]23Nc2ccccc2C(=O)N3)C1 ZINC000012086068 556399381 /nfs/dbraw/zinc/39/93/81/556399381.db2.gz XGKZSCXTGKHICG-JDITYXQVSA-N 1 0 448.567 3.608 40 0 IHABRO COc1cc(C[NH+]2CCC(c3cc(N)n4nc(C(C)(C)C)cc4n3)CC2)cc2c1OCO2 ZINC000012154673 556402790 /nfs/dbraw/zinc/40/27/90/556402790.db2.gz XEIGZFGKJQYSMC-UHFFFAOYSA-N 1 0 437.544 3.726 40 0 IHABRO CN(c1cccc(NC(=O)C2CC[NH+](Cc3ccc(Cl)cc3)CC2)c1)S(C)(=O)=O ZINC000039772486 556437831 /nfs/dbraw/zinc/43/78/31/556437831.db2.gz NHCUIEPGZDSNBH-UHFFFAOYSA-N 1 0 435.977 3.587 40 0 IHABRO COc1ccccc1N1CCN(C(=O)[C@@H]2CCC[N@H+](Cc3ccc(Cl)cc3)C2)CC1 ZINC000028220876 556446352 /nfs/dbraw/zinc/44/63/52/556446352.db2.gz ACAWBIGBTJBGQL-HXUWFJFHSA-N 1 0 427.976 3.909 40 0 IHABRO Cc1ccc(S(=O)(=O)N(C)c2ccccc2C(=O)NCCC[NH+]2CCC(C)CC2)cc1 ZINC000013646613 556543897 /nfs/dbraw/zinc/54/38/97/556543897.db2.gz DGJFDRCYKXUACN-UHFFFAOYSA-N 1 0 443.613 3.672 40 0 IHABRO CS(=O)(=O)N(Cc1ccccc1)c1ccc(C(=O)NCCC[NH+]2CCCCCC2)cc1 ZINC000013668193 556548641 /nfs/dbraw/zinc/54/86/41/556548641.db2.gz ACPQJJLJZNZJIG-UHFFFAOYSA-N 1 0 443.613 3.649 40 0 IHABRO Cc1cccc(NS(=O)(=O)c2cc(C(=O)NCCC[NH+]3CCC(C)CC3)ccc2C)c1 ZINC000013670614 556551596 /nfs/dbraw/zinc/55/15/96/556551596.db2.gz WKWSACZAKURQLT-UHFFFAOYSA-N 1 0 443.613 3.956 40 0 IHABRO CC[C@@H]1CCCC[N@@H+]1CCCNC(=O)c1ccc(NS(=O)(=O)c2ccccc2)cc1 ZINC000013672458 556552958 /nfs/dbraw/zinc/55/29/58/556552958.db2.gz SFPIKZCEUCWMKD-OAQYLSRUSA-N 1 0 429.586 3.872 40 0 IHABRO CC1CC[NH+](CCCNC(=O)c2ccc([C@H]3SCC(=O)N3Cc3ccco3)cc2)CC1 ZINC000013675517 556553941 /nfs/dbraw/zinc/55/39/41/556553941.db2.gz RXAZDXHQXNNPOG-XMMPIXPASA-N 1 0 441.597 3.906 40 0 IHABRO CC[C@H](NC(=O)C1CC[NH+](Cc2cccc(C)c2)CC1)c1ccc(S(C)(=O)=O)cc1 ZINC000044856973 556672925 /nfs/dbraw/zinc/67/29/25/556672925.db2.gz PUQBQIIFOLBSTA-QHCPKHFHSA-N 1 0 428.598 3.878 40 0 IHABRO C[C@@H](NC(=O)C1CC[NH+](Cc2cccc(Cl)c2)CC1)c1ccc(S(C)(=O)=O)cc1 ZINC000044857124 556672933 /nfs/dbraw/zinc/67/29/33/556672933.db2.gz ZMZOHKFSQLMFBO-MRXNPFEDSA-N 1 0 434.989 3.833 40 0 IHABRO CC[C@H](C(=O)NCc1ccc(C[NH+]2CCCCC2)cc1)N(c1ccccc1)S(C)(=O)=O ZINC000044875061 556673861 /nfs/dbraw/zinc/67/38/61/556673861.db2.gz DCSIDPOHFWKHBW-HSZRJFAPSA-N 1 0 443.613 3.534 40 0 IHABRO COc1ccc(CNC(=O)C[N@@H+]2CCC[C@@](COc3ccc(C)cc3)(OC)CC2)cc1 ZINC000257241310 556710452 /nfs/dbraw/zinc/71/04/52/556710452.db2.gz HXPIMUKOYVIORS-RUZDIDTESA-N 1 0 426.557 3.570 40 0 IHABRO Cc1ccc2c(c1)[C@H](O)CC1(CC[NH+](C[C@@H](O)c3ccc(NC(=O)C4CC4)cc3)CC1)O2 ZINC000019219260 556713723 /nfs/dbraw/zinc/71/37/23/556713723.db2.gz CWBYIGABAUUDPH-DHIUTWEWSA-N 1 0 436.552 3.728 40 0 IHABRO COc1cc(C[N@@H+]2CC[C@H]3[C@@H](C2)[C@H](c2cccc(C)c2)CN3C(C)=O)cc(OC)c1OC ZINC000019235211 556719635 /nfs/dbraw/zinc/71/96/35/556719635.db2.gz XUEDZLXCKHYQEX-VABKMULXSA-N 1 0 438.568 3.857 40 0 IHABRO Cc1ccccc1C1(O)CC[NH+](C[C@H](O)c2ccc3c(c2)CCCN3C(=O)C(C)C)CC1 ZINC000019236911 556721829 /nfs/dbraw/zinc/72/18/29/556721829.db2.gz GKJSXIBMCATYHL-VWLOTQADSA-N 1 0 436.596 3.947 40 0 IHABRO O=C(c1cccc(F)c1)N1CCCC[C@H]1c1nc2c(c(=O)[nH]1)C[N@@H+](C1CCCCC1)CC2 ZINC000019293562 556733222 /nfs/dbraw/zinc/73/32/22/556733222.db2.gz INIGTZGWOMBYKL-QFIPXVFZSA-N 1 0 438.547 3.967 40 0 IHABRO O=C([C@H]1CCC[NH2+]1)N1CCC[C@H](c2cc(Nc3cccc(F)c3)nc(-c3cccnc3)n2)C1 ZINC000019294186 556734155 /nfs/dbraw/zinc/73/41/55/556734155.db2.gz ZGFIORGJQHUDQC-GHTZIAJQSA-N 1 0 446.530 3.879 40 0 IHABRO O[C@H](C[NH+]1CCC(O)(c2ccc(C(F)(F)F)cc2)CC1)c1ccc2c(c1)OCCCO2 ZINC000019332974 556737477 /nfs/dbraw/zinc/73/74/77/556737477.db2.gz IRJKHMSQQMWFOZ-LJQANCHMSA-N 1 0 437.458 3.884 40 0 IHABRO O=C(C1CC1)N1CCc2cc([C@@H](O)C[N@@H+]3CCC[C@@](O)(c4ccc(F)cc4)CC3)ccc21 ZINC000019332946 556737536 /nfs/dbraw/zinc/73/75/36/556737536.db2.gz IWAYUNFKXVQRMW-AHWVRZQESA-N 1 0 438.543 3.532 40 0 IHABRO O=C(Cc1cccs1)N1CCCC[C@@H]1c1nc2c(c(=O)[nH]1)C[N@@H+](C1CCCCC1)CC2 ZINC000019343234 556741085 /nfs/dbraw/zinc/74/10/85/556741085.db2.gz SOZNTVNVLAXUQI-OAQYLSRUSA-N 1 0 440.613 3.819 40 0 IHABRO Fc1ccc([C@@H](c2nnnn2Cc2cccs2)N2CC[NH+](C3CCCC3)CC2)cc1 ZINC000019343833 556741768 /nfs/dbraw/zinc/74/17/68/556741768.db2.gz KQLGOMMTFREDOH-NRFANRHFSA-N 1 0 426.565 3.572 40 0 IHABRO O=C(c1ccc2ccccc2n1)N1CCC(O)(C[N@@H+]2CCCC[C@@H]2c2cccnc2)CC1 ZINC000019376310 556752159 /nfs/dbraw/zinc/75/21/59/556752159.db2.gz QBGOTWOVENCYRZ-XMMPIXPASA-N 1 0 430.552 3.824 40 0 IHABRO O=C(CCc1ccncc1)N1CCCC[C@H]1c1nc2c(c(=O)[nH]1)C[N@@H+](C1CCCCC1)CC2 ZINC000019405077 556754790 /nfs/dbraw/zinc/75/47/90/556754790.db2.gz KUXLSCHPLNSMBM-QHCPKHFHSA-N 1 0 449.599 3.542 40 0 IHABRO O=C(C[NH+]1CCC(c2nc3ccccc3s2)CC1)N1CCN(c2ccccc2F)CC1 ZINC000001335235 556776012 /nfs/dbraw/zinc/77/60/12/556776012.db2.gz IGPRXFXRJGDHIU-UHFFFAOYSA-N 1 0 438.572 3.964 40 0 IHABRO CCc1ncc(C[N@@H+]2CC[C@](Cc3ccc(-c4ccncc4)cc3)(C(=O)N(C)C)C2)cn1 ZINC000019523321 556780815 /nfs/dbraw/zinc/78/08/15/556780815.db2.gz ZAMVTTNQZBQIEA-AREMUKBSSA-N 1 0 429.568 3.624 40 0 IHABRO CC[NH+](CC)C[C@@H]1CCCN(C(=O)c2cc(-c3ccccn3)c(N3CCOCC3)s2)C1 ZINC000019526351 556784290 /nfs/dbraw/zinc/78/42/90/556784290.db2.gz CRLDONAKTGYCMS-IBGZPJMESA-N 1 0 442.629 3.841 40 0 IHABRO CCOc1ccc(C[NH+]2CCC(O)(Cn3cnc4sc(C)c(C)c4c3=O)CC2)cc1 ZINC000019533201 556793387 /nfs/dbraw/zinc/79/33/87/556793387.db2.gz IFUSLZRMDAHBCG-UHFFFAOYSA-N 1 0 427.570 3.501 40 0 IHABRO Cc1c(C(=O)N2CCC[C@H](c3cc(=O)[nH]c(C4CC[NH+](C)CC4)n3)C2)c2ccccc2n1C ZINC000019581728 556819591 /nfs/dbraw/zinc/81/95/91/556819591.db2.gz ILNFBJFQCIMJKT-IBGZPJMESA-N 1 0 447.583 3.811 40 0 IHABRO CN(C)c1cc(C2CC[NH+](Cc3ccc4c(c3)OCCO4)CC2)nc(-c2cccnc2)n1 ZINC000019584477 556821923 /nfs/dbraw/zinc/82/19/23/556821923.db2.gz PJWHVOCPWPGNLS-UHFFFAOYSA-N 1 0 431.540 3.755 40 0 IHABRO CN(C)c1ccc(C(=O)N2CCCC[C@H]2c2nc3c(c(=O)[nH]2)CC[N@@H+](C2CCCC2)C3)cc1 ZINC000019584793 556822021 /nfs/dbraw/zinc/82/20/21/556822021.db2.gz IUGMXDRVANKUMY-QHCPKHFHSA-N 1 0 449.599 3.916 40 0 IHABRO CNc1ncccc1C[NH+]1CCC([C@H](NC(=O)Cc2ccccc2)c2ccccn2)CC1 ZINC000019592037 556827999 /nfs/dbraw/zinc/82/79/99/556827999.db2.gz CSIZNTVDGIPQJS-VWLOTQADSA-N 1 0 429.568 3.831 40 0 IHABRO COCC(=O)N[C@@H](c1ccccn1)[C@@H]1CCC[N@H+](Cc2cc3c(cc2OC)CCCC3)C1 ZINC000019592988 556829210 /nfs/dbraw/zinc/82/92/10/556829210.db2.gz UBYJPRQFSOUNTN-QFQXNSOFSA-N 1 0 437.584 3.685 40 0 IHABRO Cc1cc(C)c2cc(CN(CC[NH+](C)C)C(=S)NCCc3ccccc3)c(=O)[nH]c2c1 ZINC000006301323 556832366 /nfs/dbraw/zinc/83/23/66/556832366.db2.gz NHEYCEDYCHGSIG-UHFFFAOYSA-N 1 0 436.625 3.626 40 0 IHABRO Cc1cc(C)c2cc(CN(Cc3ccccc3)C(=S)NCCC[NH+](C)C)c(=O)[nH]c2c1 ZINC000006301475 556832500 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QRFRFIDOIMOUPE-JOCHJYFZSA-N 1 0 439.579 3.929 40 0 IHABRO CC(=O)N1CCO[C@@H](c2c3ccccc3sc2C(=O)NCC[NH+](C(C)C)C(C)C)C1 ZINC000019696907 556854026 /nfs/dbraw/zinc/85/40/26/556854026.db2.gz OXJHDVHLACRRTB-LJQANCHMSA-N 1 0 431.602 3.670 40 0 IHABRO CNC(=O)c1[nH]c(C2CC[NH+](Cc3cnc(C)s3)CC2)nc1-c1ccc(OC)cc1 ZINC000019698855 556857954 /nfs/dbraw/zinc/85/79/54/556857954.db2.gz NWRPOFDCIKXZBW-UHFFFAOYSA-N 1 0 425.558 3.589 40 0 IHABRO CC(C)[NH+]1CCC(C(=O)N2CCC(c3ccc(C(=O)NC4CCCC4)cn3)CC2)CC1 ZINC000019708324 556868584 /nfs/dbraw/zinc/86/85/84/556868584.db2.gz SYOYAPKCKLCRRW-UHFFFAOYSA-N 1 0 426.605 3.580 40 0 IHABRO CNc1nc([C@@H]2CCC[NH2+]C2)nc2c1CCN(C(=O)C1(Oc3ccccc3)CCCCC1)C2 ZINC000019708539 556869573 /nfs/dbraw/zinc/86/95/73/556869573.db2.gz RZECVEHSIDKPGE-LJQANCHMSA-N 1 0 449.599 3.652 40 0 IHABRO CCN(CC)C(=O)C[NH+]1CCC(c2ccc3c(NCc4ccccc4F)n[nH]c3n2)CC1 ZINC000019744908 556891585 /nfs/dbraw/zinc/89/15/85/556891585.db2.gz LPKBORZFJAKHCZ-UHFFFAOYSA-N 1 0 438.551 3.757 40 0 IHABRO CC(=O)N1c2ccc([C@H](O)C[N@@H+]3CCC[C@](O)(c4ccc(F)cc4)CC3)cc2C[C@@H]1C ZINC000072343039 556914941 /nfs/dbraw/zinc/91/49/41/556914941.db2.gz JAKBBXJVHXQKSW-XNWMQKSCSA-N 1 0 426.532 3.530 40 0 IHABRO Cc1nc([C@@H]2CCCN2C(=O)C[NH+]2CCCCCC2)ncc1C(=O)Nc1ccc(F)cc1 ZINC000072345377 556916780 /nfs/dbraw/zinc/91/67/80/556916780.db2.gz IWGVZEADTLJPFI-NRFANRHFSA-N 1 0 439.535 3.716 40 0 IHABRO CCOc1ccc(C[N@@H+]2CCC[C@H](c3cc(N(C)C)nc(-c4cccnc4)n3)C2)cc1CO ZINC000072352945 556925338 /nfs/dbraw/zinc/92/53/38/556925338.db2.gz ZQPVZFYDQCYLML-NRFANRHFSA-N 1 0 447.583 3.875 40 0 IHABRO Cc1ccc(C(=O)N[C@@H]2C(=O)N/[N+](=C\c3ccccc3Cl)[C@H]2c2ccc(C)cc2)cc1 ZINC000409052199 556933695 /nfs/dbraw/zinc/93/36/95/556933695.db2.gz GTBQYFHJIUFXCJ-WAUWHALJSA-O 1 0 432.931 3.973 40 0 IHABRO COc1ccc([C@@H]2[C@H](NC(=O)c3cccc(C)c3)C(=O)N/[N+]2=C\c2ccc(Cl)cc2)cc1 ZINC000409056315 556934130 /nfs/dbraw/zinc/93/41/30/556934130.db2.gz CNYUGAOHTYKHHS-LMOLPZMTSA-O 1 0 448.930 3.673 40 0 IHABRO 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Cc1cc(Nc2cnccn2)cc([C@H]2CCCN(S(=O)(=O)c3ccc(F)c(C)c3)C2)[nH+]1 ZINC000072375025 556950037 /nfs/dbraw/zinc/95/00/37/556950037.db2.gz JSIRJSLMPYOGNZ-KRWDZBQOSA-N 1 0 441.532 3.939 40 0 IHABRO C[NH+](C)CCOc1ccccc1C(=O)N1CCC[C@H]1c1cccc(Nc2cnccn2)n1 ZINC000072375582 556951863 /nfs/dbraw/zinc/95/18/63/556951863.db2.gz MBADWGJNPQHZAI-FQEVSTJZSA-N 1 0 432.528 3.533 40 0 IHABRO COc1ccccc1OCC[N@H+](C)Cc1c2cccnc2[nH]c1[C@H]1CCCN(C(C)=O)C1 ZINC000072395276 556966705 /nfs/dbraw/zinc/96/67/05/556966705.db2.gz TWICYWGBKGLKST-IBGZPJMESA-N 1 0 436.556 3.808 40 0 IHABRO CN1CC[NH+](C2CCN(c3ncc(-c4ccsc4)c(-c4nccs4)n3)CC2)CC1 ZINC000072396680 556969467 /nfs/dbraw/zinc/96/94/67/556969467.db2.gz RFFBDYOZUZYGGI-UHFFFAOYSA-N 1 0 426.615 3.545 40 0 IHABRO Cc1cc(-c2cnc(C)nc2[C@H]2CC[C@H](CNC(=O)C[NH+]3CCC(C)CC3)CC2)on1 ZINC000257301329 557001019 /nfs/dbraw/zinc/00/10/19/557001019.db2.gz RXZIHDMFUHADNM-MXVIHJGJSA-N 1 0 425.577 3.870 40 0 IHABRO CC(C)[N@@H+]1Cc2c(-c3ccccc3)ncn2[C@]2(CCCN(C(=O)Cc3ccccn3)C2)C1 ZINC000585107056 557037795 /nfs/dbraw/zinc/03/77/95/557037795.db2.gz PETUOFDHCQCNHT-SANMLTNESA-N 1 0 429.568 3.730 40 0 IHABRO C[C@H]1CC[C@@H]2[N@H+](C1)C[C@H]1[C@H]3C[C@@H]4[C@H](CC(=O)[C@H]5C[C@@H](O)CC[C@]45C)[C@@H]3CC[C@H]1[C@]2(C)O ZINC000085885423 557104227 /nfs/dbraw/zinc/10/42/27/557104227.db2.gz IQDIERHFZVCNRZ-XOZPGLDSSA-N 1 0 429.645 3.886 40 0 IHABRO CCCN1CCN(C(=O)C2CC[NH2+]CC2)C[C@H](Cc2cccc(-c3cccc(C)c3)c2)C1=O ZINC000585172737 557135244 /nfs/dbraw/zinc/13/52/44/557135244.db2.gz CXISGXJLIJVTOY-SANMLTNESA-N 1 0 447.623 3.901 40 0 IHABRO C[N@@H+]1C[C@H]2C3(CC[C@@]2(C(=O)N2CCCC2)C1)CCN(C(=O)c1cccc(Cl)c1)CC3 ZINC000096143854 557171374 /nfs/dbraw/zinc/17/13/74/557171374.db2.gz RVRXENGENDZDID-GBXCKJPGSA-N 1 0 429.992 3.527 40 0 IHABRO C[N@H+](Cc1ccccc1)[C@@H]1[C@@H](O)[C@H](Oc2ccc(F)cc2F)C[C@H]1NC(=O)OC(C)(C)C ZINC000585262443 557202312 /nfs/dbraw/zinc/20/23/12/557202312.db2.gz LSGJJSUKIUZBIE-YJMBLLCNSA-N 1 0 448.510 3.871 40 0 IHABRO Cc1nccn1CCOc1ccc(C[N@@H+]2C[C@H](O)[C@@H](Oc3cccc(Cl)c3)C2)cc1 ZINC000585268829 557210240 /nfs/dbraw/zinc/21/02/40/557210240.db2.gz NNFHDFIPUIHFDN-GOTSBHOMSA-N 1 0 427.932 3.548 40 0 IHABRO OC1(COc2ccc(F)cc2)CC[NH+](Cc2ccc(OCCCn3cccn3)cc2)CC1 ZINC000585272457 557217079 /nfs/dbraw/zinc/21/70/79/557217079.db2.gz IVFSGABQMAQUML-UHFFFAOYSA-N 1 0 439.531 3.897 40 0 IHABRO Cc1ccccc1OC[C@]1(O)COCC[N@H+](C[C@@]2(O)CC[C@H](c3ccccc3)CC2)C1 ZINC000585286706 557225646 /nfs/dbraw/zinc/22/56/46/557225646.db2.gz HVUPOVPIMZIECS-DMTNHVFBSA-N 1 0 425.569 3.526 40 0 IHABRO O=C(c1cc2n(n1)[C@@H](C(F)(F)F)C[C@H](c1cccs1)N2)N1CC[N@@H+]2CCC[C@@H]2C1 ZINC000017094416 557226957 /nfs/dbraw/zinc/22/69/57/557226957.db2.gz VLXJAOYICCCTEV-XJKCOSOUSA-N 1 0 425.480 3.525 40 0 IHABRO Cc1cc(C)nc(Nc2cc(C)[nH+]c([C@@H]3CCCN(C(=O)/C=C/c4cnn(C)c4)C3)c2)n1 ZINC000585291935 557229924 /nfs/dbraw/zinc/22/99/24/557229924.db2.gz VVNRDYKZEHJFEW-AQKVLALTSA-N 1 0 431.544 3.693 40 0 IHABRO 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COc1ncc([C@]2(O)CCC[C@H]3C[N@H+](Cc4ccc(C(F)(F)F)cc4)C[C@@H]32)c(OC)n1 ZINC000019594833 557506364 /nfs/dbraw/zinc/50/63/64/557506364.db2.gz UOMILIRNOLQPER-UQASEVPWSA-N 1 0 437.462 3.632 40 0 IHABRO Cc1cccc(N(C)S(=O)(=O)c2cccc(C(=O)NCCC[NH+]3CCC(C)CC3)c2)c1 ZINC000224139290 557565574 /nfs/dbraw/zinc/56/55/74/557565574.db2.gz HLVDGCNMYAJFBC-UHFFFAOYSA-N 1 0 443.613 3.672 40 0 IHABRO COC(=O)c1ccc(Cl)c(S(=O)(=O)NCc2cccc(C[NH+]3CCCCC3)c2)c1 ZINC000224698116 557641563 /nfs/dbraw/zinc/64/15/63/557641563.db2.gz MTNJQKUQTIXHNM-UHFFFAOYSA-N 1 0 436.961 3.591 40 0 IHABRO COCCNC(=O)c1ccc(N2CC[NH+](C(c3ccccc3)c3ccccc3)CC2)c(N)c1 ZINC000225440655 557723026 /nfs/dbraw/zinc/72/30/26/557723026.db2.gz REZQYSHUTPDFQJ-UHFFFAOYSA-N 1 0 444.579 3.557 40 0 IHABRO COc1ccc(CNC(=O)C[C@@H]2CC[NH2+]C[C@@H]2Cc2cc(-c3ccc(F)cc3)on2)cc1 ZINC000015673303 560230662 /nfs/dbraw/zinc/23/06/62/560230662.db2.gz KEGVIRWFUKLBMI-PMACEKPBSA-N 1 0 437.515 3.964 40 0 biogenic,in-vitro IHABRO 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CCc1nccn1-c1cccc([C@@H]2CCCN2C(=O)c2ccccc2OCC[NH+](C)C)n1 ZINC000257223054 568675649 /nfs/dbraw/zinc/67/56/49/568675649.db2.gz DVSAXEPAUWRGST-NRFANRHFSA-N 1 0 433.556 3.747 40 0 IHABRO CC[NH+]1CCC(CC(=O)N2CCO[C@@H](c3cc(Nc4cccc(C)n4)cc(C)n3)C2)CC1 ZINC000257233184 568680723 /nfs/dbraw/zinc/68/07/23/568680723.db2.gz GOESMZPBBOPXGB-HSZRJFAPSA-N 1 0 437.588 3.859 40 0 IHABRO COc1cc2c(cc1C[NH+]1CCC(c3cncc(Nc4ccccn4)n3)CC1)OCCO2 ZINC000257241083 568684383 /nfs/dbraw/zinc/68/43/83/568684383.db2.gz HWNHDPVRHFANJZ-UHFFFAOYSA-N 1 0 433.512 3.775 40 0 IHABRO CC(=O)Nc1ccc(NC(=O)C[N@H+]2C[C@H]3[C@@H](C2)CCC[C@@H]3Cc2cnccn2)c(Cl)c1 ZINC000257259775 568693007 /nfs/dbraw/zinc/69/30/07/568693007.db2.gz KZXIKXSJNNHTGO-MBOZVWFJSA-N 1 0 441.963 3.618 40 0 IHABRO CN(C(=O)C1(C)CCN(C(=O)c2ccccc2F)CC1)[C@H]1CCCN(c2ccccn2)C1 ZINC000257307147 568714439 /nfs/dbraw/zinc/71/44/39/568714439.db2.gz SXJYMKBSVNPYQD-IBGZPJMESA-N 1 0 438.547 3.590 40 0 IHABRO O=C1CO[C@@]2(CC[N@H+](Cc3cccc(OCc4ccccn4)c3)C2)CN1c1ccccc1 ZINC000257334707 568726209 /nfs/dbraw/zinc/72/62/09/568726209.db2.gz YHBSRMSGOMQNIE-AREMUKBSSA-N 1 0 429.520 3.669 40 0 IHABRO c1ccc(Cc2cccc(C3CC[NH+](Cc4ccnc(N5CCOCC5)n4)CC3)n2)cc1 ZINC000257336430 568727232 /nfs/dbraw/zinc/72/72/32/568727232.db2.gz YOIZDGIYPPLQOY-UHFFFAOYSA-N 1 0 429.568 3.679 40 0 IHABRO O=C(C1CC[NH+](Cc2ccc(F)cc2)CC1)N1CC[C@]2(C1)CN(c1ccccc1)C(=O)O2 ZINC000257337042 568727457 /nfs/dbraw/zinc/72/74/57/568727457.db2.gz YRCYUVINNDHKSK-VWLOTQADSA-N 1 0 437.515 3.666 40 0 IHABRO COC(=O)N1Cc2nnc(-c3cccs3)n2C2(CC[NH+](Cc3ccc(C)s3)CC2)C1 ZINC000306125252 568763646 /nfs/dbraw/zinc/76/36/46/568763646.db2.gz CKOSABBWLSSHFY-UHFFFAOYSA-N 1 0 443.598 3.950 40 0 IHABRO Cc1nc2c(n1C(C)C)CN(C(=O)c1ccnn1C)CC21CC[NH+](Cc2ccccc2)CC1 ZINC000306129423 568765775 /nfs/dbraw/zinc/76/57/75/568765775.db2.gz ICMXUODBJSAGBZ-UHFFFAOYSA-N 1 0 446.599 3.696 40 0 IHABRO COC(=O)N1Cc2nnc(-c3cccs3)n2C2(CC[NH+](Cc3cccs3)CC2)C1 ZINC000306130870 568766355 /nfs/dbraw/zinc/76/63/55/568766355.db2.gz JROJDCZOYLKXQG-UHFFFAOYSA-N 1 0 429.571 3.641 40 0 IHABRO O=C(NC1CCCC1)C1=NO[C@]2(C1)CN(Cc1ccccc1)CC[C@@H]2[NH2+]Cc1ccccc1 ZINC000306136382 568769457 /nfs/dbraw/zinc/76/94/57/568769457.db2.gz PSBPBXABMBDRSF-AHKZPQOWSA-N 1 0 446.595 3.625 40 0 IHABRO Cc1nc(CN2CCC[C@]3(C[N@@H+](Cc4cccs4)C[C@H]3c3ccnn3C)C2=O)cs1 ZINC000306136824 568769638 /nfs/dbraw/zinc/76/96/38/568769638.db2.gz QELFCJLCRVDNTI-SIKLNZKXSA-N 1 0 441.626 3.655 40 0 IHABRO O=C1N(Cc2ccncc2)CCO[C@]12C[N@H+](Cc1ccccc1Cl)C[C@H]2c1cccnc1 ZINC000306137469 568770206 /nfs/dbraw/zinc/77/02/06/568770206.db2.gz QXHLOHRQTQHRIS-DHLKQENFSA-N 1 0 448.954 3.527 40 0 IHABRO COc1ccc(C[N@@H+]2C[C@@H](c3ccnn3C)[C@]3(C2)CCCN(Cc2ccccc2)C3=O)cc1 ZINC000306138568 568770738 /nfs/dbraw/zinc/77/07/38/568770738.db2.gz SAXNWBVHLWDGFT-RPLLCQBOSA-N 1 0 444.579 3.837 40 0 IHABRO O=C(c1ccccn1)N1CCC2(CC1)Oc1ccccc1-c1c2cnn1CC[NH+]1CCCC1 ZINC000306140174 568771455 /nfs/dbraw/zinc/77/14/55/568771455.db2.gz UMGZVSPSSUXOCL-UHFFFAOYSA-N 1 0 443.551 3.565 40 0 IHABRO C[NH+](C)CCNc1nc(Nc2c(Cl)cccc2C(F)(F)F)cc(-c2ccccn2)n1 ZINC000328966245 568808009 /nfs/dbraw/zinc/80/80/09/568808009.db2.gz CJVBLHJZQSWTNB-UHFFFAOYSA-N 1 0 436.869 3.772 40 0 IHABRO C[NH+](C)CCCNc1nc(NCc2ccccc2)cc(-c2cccc(OC(F)(F)F)c2)n1 ZINC000328980012 568808469 /nfs/dbraw/zinc/80/84/69/568808469.db2.gz GKLKKQBKCGRGCT-UHFFFAOYSA-N 1 0 445.489 3.862 40 0 IHABRO C[NH+](C)CCNc1nc(Nc2ccc(C(F)(F)F)cc2Cl)cc(C(F)(F)F)n1 ZINC000329048289 568810286 /nfs/dbraw/zinc/81/02/86/568810286.db2.gz UJDCPKUITHFARK-UHFFFAOYSA-N 1 0 427.780 3.729 40 0 IHABRO COCCC(=O)N[C@@H](c1ccccn1)[C@@H]1CCC[N@H+](Cc2ccc(OC)c(C)c2C)C1 ZINC000222016722 568906945 /nfs/dbraw/zinc/90/69/45/568906945.db2.gz VZBYVNVCVOECGM-PXDATVDWSA-N 1 0 425.573 3.813 40 0 IHABRO O=C(CCc1nc2ccccc2c(=O)[nH]1)N1CCCC2=C[C@H]3C[C@H](C[N@@H+]4CCCC[C@@H]34)[C@H]21 ZINC000257198535 568921666 /nfs/dbraw/zinc/92/16/66/568921666.db2.gz BYQRZZAKUKCZOI-AJDBGRLRSA-N 1 0 432.568 3.690 40 0 IHABRO COc1ncc([C@]2(O)CCC[C@@H]3C[N@H+](Cc4ccccc4C(F)(F)F)C[C@H]32)c(OC)n1 ZINC000247908114 569206268 /nfs/dbraw/zinc/20/62/68/569206268.db2.gz XSBMWMRBOQHPKG-FQELHTAISA-N 1 0 437.462 3.632 40 0 IHABRO COc1ncc([C@]2(O)CCC[C@H]3C[N@H+](Cc4ccc(C(F)(F)F)cc4)C[C@H]32)c(OC)n1 ZINC000247894776 569206341 /nfs/dbraw/zinc/20/63/41/569206341.db2.gz UOMILIRNOLQPER-RRMPHLOHSA-N 1 0 437.462 3.632 40 0 IHABRO COc1ccc(C[N@@H+]2CCC[C@H]([C@@H](NC(=O)[C@H]3CCCO3)c3ccccn3)C2)c(C)c1C ZINC000247913535 569206489 /nfs/dbraw/zinc/20/64/89/569206489.db2.gz VNYUVYKEONCXHA-FTBPSBKWSA-N 1 0 437.584 3.956 40 0 IHABRO COCCCNC(=O)c1ccccc1NC(=O)C1CC[NH+](Cc2ccccc2Cl)CC1 ZINC000009063259 569219810 /nfs/dbraw/zinc/21/98/10/569219810.db2.gz KELZJTSPMADNGD-UHFFFAOYSA-N 1 0 443.975 3.957 40 0 IHABRO O=C(C[N@@H+]1CCC[C@H](c2ccccc2)C1)N1CCC[C@@H](c2cc(=O)n3c(n2)CCCCC3)C1 ZINC000012235933 569224836 /nfs/dbraw/zinc/22/48/36/569224836.db2.gz FTKXUNYPFAPCJE-XZOQPEGZSA-N 1 0 448.611 3.555 40 0 IHABRO CCn1cc(C[N@@H+]2CCC[C@H]([C@@H](NC(=O)c3ccccc3OC)c3ccccn3)C2)c(C)n1 ZINC000019524529 569226821 /nfs/dbraw/zinc/22/68/21/569226821.db2.gz BHOGBXYPSKHJAI-NBGIEHNGSA-N 1 0 447.583 3.998 40 0 IHABRO COc1ccccc1C(=O)N1CCC([C@@H]2C[C@@H](C(=O)Nc3ccc(F)cc3)C[N@@H+]2C)CC1 ZINC000019587595 569227220 /nfs/dbraw/zinc/22/72/20/569227220.db2.gz QBFQERIOPRLFFW-GCJKJVERSA-N 1 0 439.531 3.646 40 0 IHABRO COCCNC(=O)c1sc2ncccc2c1[C@@H]1CC[N@H+](Cc2c[nH]nc2C(C)(C)C)C1 ZINC000019702593 569232220 /nfs/dbraw/zinc/23/22/20/569232220.db2.gz XNPJACGKGKUOBI-OAHLLOKOSA-N 1 0 441.601 3.683 40 0 IHABRO CNC(=O)[C@]1(Cc2cc(C3CCCCC3)no2)CC[N@H+](Cc2cnc(C(C)C)nc2)C1 ZINC000019739234 569236649 /nfs/dbraw/zinc/23/66/49/569236649.db2.gz GKOJFRWKUYQXGI-DEOSSOPVSA-N 1 0 425.577 3.817 40 0 IHABRO C[C@H]1CC[C@@H]2[N@H+](C1)C[C@H]1[C@@H]3C[C@H]4[C@H](CC(=O)[C@H]5C[C@@H](O)CC[C@]45C)[C@@H]3CC[C@@H]1[C@]2(C)O ZINC000070707842 569249987 /nfs/dbraw/zinc/24/99/87/569249987.db2.gz IQDIERHFZVCNRZ-RLQZJVIQSA-N 1 0 429.645 3.886 40 0 IHABRO CC(C)(C)OC(=O)N[C@@]1(C[NH3+])[C@H](S(=O)(=O)c2ccc(Cl)cc2)[C@H]1c1ccccc1 ZINC000252516709 569288386 /nfs/dbraw/zinc/28/83/86/569288386.db2.gz WAPZTEYKJAHIHL-DBXWQHBBSA-N 1 0 436.961 3.502 40 0 IHABRO CCC[C@@](C)(O)[C@H]1C[C@]23C=C[C@]1(OC)[C@@]1(C)Oc4c5c(ccc4O)C[C@H]2[N@@H+](C)CC[C@]513 ZINC000096316390 291366714 /nfs/dbraw/zinc/36/67/14/291366714.db2.gz GGSNWFNWEAZKML-JVYHVUEVSA-N 1 0 425.569 3.554 40 0 biogenic,in-vitro IHABRO O=C(Nc1ccccc1)[C@H]1C[N@@H+]2CC[C@@H]1C[C@@H]2Cn1cc(CSc2ccccc2)nn1 ZINC000008299281 291376009 /nfs/dbraw/zinc/37/60/09/291376009.db2.gz CIDXFSXEGGHAEG-AAIMPIBUSA-N 1 0 433.581 3.920 40 0 biogenic,in-vitro IHABRO CC1(C)[C@@H]2CC[C@@]1(C)[C@H](OCC[C@H](O)C[NH+]1CCN(Cc3ccc4c(c3)OCO4)CC1)C2 ZINC000035075026 520641014 /nfs/dbraw/zinc/64/10/14/520641014.db2.gz ICIPEATVNUOASK-FAWCNTJRSA-N 1 0 444.616 3.515 40 0 IHABRO CCN(CC)c1ncc(C[N@@H+]2CCC[C@H](c3ccc(C(=O)N4CCCC4)cn3)C2)s1 ZINC000072345753 520930838 /nfs/dbraw/zinc/93/08/38/520930838.db2.gz VQPJYCWUNSBLGO-IBGZPJMESA-N 1 0 427.618 4.000 40 0 IHABRO Cc1cc2c(cc1Cl)[C@@H](O)CC1(CC[NH+](C[C@@H](O)c3ccc4c(c3)OCCO4)CC1)O2 ZINC000019125709 525605216 /nfs/dbraw/zinc/60/52/16/525605216.db2.gz MHVWYIMKKQNNBI-VQTJNVASSA-N 1 0 445.943 3.804 40 0 IHABRO COc1cc([C@@](O)(CC[NH+]2CCCCC2)c2ccc3c(c2)OCO3)cc(OC)c1OC ZINC000001666186 555708502 /nfs/dbraw/zinc/70/85/02/555708502.db2.gz MHJLLVYDIAGTRN-XMMPIXPASA-N 1 0 429.513 3.553 40 0 IHABRO COc1ccc2cc(CN(CC[NH+](C)C)C(=S)Nc3ccc(F)cc3)c(=O)[nH]c2c1 ZINC000009704230 556307211 /nfs/dbraw/zinc/30/72/11/556307211.db2.gz UQVSRQWOEVBHSS-UHFFFAOYSA-N 1 0 428.533 3.849 40 0 IHABRO CS(=O)(=O)N(Cc1ccc(C(=O)NCCC[NH+]2CCCCCC2)cc1)c1ccccc1 ZINC000010111205 556325658 /nfs/dbraw/zinc/32/56/58/556325658.db2.gz WJWVSBQSTJULLO-UHFFFAOYSA-N 1 0 443.613 3.649 40 0 IHABRO Cc1ccc(C(=O)NCCC[NH+]2CCC(C)CC2)cc1S(=O)(=O)Nc1ccccc1 ZINC000010112520 556325862 /nfs/dbraw/zinc/32/58/62/556325862.db2.gz IJYPFVIDZDGUCS-UHFFFAOYSA-N 1 0 429.586 3.648 40 0 IHABRO COC(=O)c1ccc(Cl)c(S(=O)(=O)NCc2ccc(C[NH+]3CCCCC3)cc2)c1 ZINC000027962598 556436208 /nfs/dbraw/zinc/43/62/08/556436208.db2.gz IWYTXMRXHQPMGS-UHFFFAOYSA-N 1 0 436.961 3.591 40 0 IHABRO COC(=O)c1ccc(C(=O)OC)c(NC(=O)C2CC[NH+](Cc3ccccc3Cl)CC2)c1 ZINC000039757498 556441275 /nfs/dbraw/zinc/44/12/75/556441275.db2.gz QBYKCLRDBBLQAL-UHFFFAOYSA-N 1 0 444.915 3.764 40 0 IHABRO COc1ccccc1N1CCN(C(=O)[C@@H]2CCC[N@H+](Cc3ccccc3Cl)C2)CC1 ZINC000038836146 556623134 /nfs/dbraw/zinc/62/31/34/556623134.db2.gz QTDSRPIWRYAELM-HXUWFJFHSA-N 1 0 427.976 3.909 40 0 IHABRO COc1ccc([C@@H](O)C[NH+]2CCC3(CC2)C[C@@H](O)c2cc(C)c(C)cc2O3)cc1OC ZINC000019125163 556702828 /nfs/dbraw/zinc/70/28/28/556702828.db2.gz DEMQNPMNPGBYCA-RTWAWAEBSA-N 1 0 427.541 3.705 40 0 IHABRO CN1C(=O)C2(C[C@@H]1Cc1ccccc1)CCN(C(=O)c1ccccc1C[NH+]1CCCC1)CC2 ZINC000257246749 556711007 /nfs/dbraw/zinc/71/10/07/556711007.db2.gz IVRDCIWBAHOGCA-DEOSSOPVSA-N 1 0 445.607 3.978 40 0 IHABRO COCCOc1cc(C[N@H+](C)C[C@@H](O)Cn2c(C)c(C)c3ccccc32)ccc1OC ZINC000257297274 556717008 /nfs/dbraw/zinc/71/70/08/556717008.db2.gz RGOISZMBASPTDA-OAQYLSRUSA-N 1 0 426.557 3.785 40 0 IHABRO O=C(C1=C2C(O)N(c3ccc(Cl)c(Cl)c3)C(=O)[C@H]2[C@H]2CCCN12)c1ccccc1 ZINC000138732942 556719516 /nfs/dbraw/zinc/71/95/16/556719516.db2.gz DURIVYJWBKVZRM-FCGDIQPGSA-N 1 0 429.303 3.829 40 0 IHABRO Cc1ccccc1CN(Cc1cnc(N2CCOCC2)nc1)C1CC(C)(C)[NH2+]C(C)(C)C1 ZINC000019237146 556722214 /nfs/dbraw/zinc/72/22/14/556722214.db2.gz UTNWRAILYZGQHC-UHFFFAOYSA-N 1 0 437.632 3.933 40 0 IHABRO Cc1ccsc1C[N@H+]1C[C@@H](C(=O)NC(C)C)[C@H](c2ccnc(N3CCCCC3)n2)C1 ZINC000019238716 556724044 /nfs/dbraw/zinc/72/40/44/556724044.db2.gz VXTSSFQSXWFZAQ-RTBURBONSA-N 1 0 427.618 3.577 40 0 IHABRO CCOc1ccc(NC(=S)N(CC[NH+](C)C)Cc2cc3cccc(C)c3[nH]c2=O)cc1 ZINC000000880616 556732308 /nfs/dbraw/zinc/73/23/08/556732308.db2.gz FGBUDDUUHCHJAJ-UHFFFAOYSA-N 1 0 438.597 3.996 40 0 IHABRO O[C@@H](C[NH+]1CCC2(CC1)C[C@H](O)c1cc(Cl)ccc1O2)c1ccc2c(c1)OCCCO2 ZINC000019345574 556742643 /nfs/dbraw/zinc/74/26/43/556742643.db2.gz LVSJIPRAZOCYOB-PMACEKPBSA-N 1 0 445.943 3.885 40 0 IHABRO COCCc1ncc(C[NH+]2CCC(c3nc(NC(C)C)ncc3-c3cccnc3)CC2)cn1 ZINC000019450346 556761338 /nfs/dbraw/zinc/76/13/38/556761338.db2.gz IWQKXPMAQKTDIS-UHFFFAOYSA-N 1 0 447.587 3.717 40 0 IHABRO CC(C)c1ccc(C[N@@H+]2CCC[C@H](c3nc4c(c(=O)[nH]3)CN(C(=O)C3CC3)CC4)C2)cc1 ZINC000019453228 556763955 /nfs/dbraw/zinc/76/39/55/556763955.db2.gz YEIHPWDNGDZJLO-NRFANRHFSA-N 1 0 434.584 3.568 40 0 IHABRO CC1CCC([N@@H+]2CCC[C@@H]2c2nc3c(c(=O)[nH]2)CN(C(=O)c2cccs2)CC3)CC1 ZINC000019495950 556768399 /nfs/dbraw/zinc/76/83/99/556768399.db2.gz CKGXVPGKFLYRSA-LADRWXRNSA-N 1 0 426.586 3.746 40 0 IHABRO CC1CCC([N@@H+]2CCc3nc([C@@H]4CCCN(C(=O)c5cccnc5)C4)[nH]c(=O)c3C2)CC1 ZINC000019495965 556768652 /nfs/dbraw/zinc/76/86/52/556768652.db2.gz AFLFRPOTURDVCM-SKINQDTJSA-N 1 0 435.572 3.534 40 0 IHABRO CC(C)c1cc(C(F)(F)F)n2nc([C@H]3CCN(C(=O)C[NH+]4CCC(C)CC4)C3)cc2n1 ZINC000019496857 556769161 /nfs/dbraw/zinc/76/91/61/556769161.db2.gz ULRNNDPBHBSIAY-INIZCTEOSA-N 1 0 437.510 3.919 40 0 IHABRO COc1c(C[N@@H+]2CC[C@@](Cc3ccc(-c4ccccc4)cc3)(C(=O)N(C)C)C2)c(C)nn1C ZINC000019577922 556815442 /nfs/dbraw/zinc/81/54/42/556815442.db2.gz RHSYSZFZCMRXOI-MHZLTWQESA-N 1 0 446.595 3.927 40 0 IHABRO CC(C)[NH+]1CCC(C(=O)N2CCC[C@@H](c3ccc(-c4cccc(C(N)=O)c4)cn3)C2)CC1 ZINC000019689144 556843688 /nfs/dbraw/zinc/84/36/88/556843688.db2.gz OVKHQQMZXKREDJ-HSZRJFAPSA-N 1 0 434.584 3.674 40 0 IHABRO C[NH+](C)CCNC(=O)c1sc2ccccc2c1[C@@H]1CN(C(=O)CC2CCCC2)CCO1 ZINC000019696214 556853215 /nfs/dbraw/zinc/85/32/15/556853215.db2.gz XKPWGZKDSMIJHY-IBGZPJMESA-N 1 0 443.613 3.673 40 0 IHABRO O=C(c1ccc(C[NH+]2CCN(c3ccccc3)CC2)cc1)N1CCN(c2ccccc2)CC1 ZINC000408875838 556876607 /nfs/dbraw/zinc/87/66/07/556876607.db2.gz LSOFPEQQYVUUGC-UHFFFAOYSA-N 1 0 440.591 3.971 40 0 IHABRO O=C(NCCOc1cccc(F)c1)c1ccc([C@H]2CCC[N@H+](Cc3ccccn3)C2)nc1 ZINC000019752796 556896364 /nfs/dbraw/zinc/89/63/64/556896364.db2.gz NXJNUIOOSWTMCH-FQEVSTJZSA-N 1 0 434.515 3.804 40 0 IHABRO O=C1N[C@]2(COC3(C2)CC[NH+](Cc2ccc4nccnc4c2)CC3)Nc2ccc(Cl)cc21 ZINC000072325624 556902894 /nfs/dbraw/zinc/90/28/94/556902894.db2.gz RODAHFAHKWKTII-XMMPIXPASA-N 1 0 449.942 3.590 40 0 IHABRO CCS(=O)(=O)N1CCCC[C@@H]1c1nnc(C2CC[NH+](Cc3cccc(C)c3)CC2)o1 ZINC000072344903 556915793 /nfs/dbraw/zinc/91/57/93/556915793.db2.gz GVZDQQIIFMPCQH-HXUWFJFHSA-N 1 0 432.590 3.634 40 0 IHABRO CNC(=O)c1sc2ccccc2c1[C@@H]1CC[N@H+](Cc2cc3c(cc2C)n(C)c(=O)n3C)C1 ZINC000072352323 556923879 /nfs/dbraw/zinc/92/38/79/556923879.db2.gz LNOACZNYAJSGCE-MRXNPFEDSA-N 1 0 448.592 3.749 40 0 IHABRO COc1cc(C[N@@H+]2CCC[C@@H]2c2ccc(Nc3cccc(C)n3)cn2)ccc1OCC(N)=O ZINC000072353183 556926100 /nfs/dbraw/zinc/92/61/00/556926100.db2.gz MUEXRPOAEGWNRG-OAQYLSRUSA-N 1 0 447.539 3.738 40 0 IHABRO Cc1ccccc1/C=[N+]1\NC(=O)[C@H](NC(=O)c2ccc(F)cc2)[C@H]1c1ccc(Cl)cc1 ZINC000409060332 556937329 /nfs/dbraw/zinc/93/73/29/556937329.db2.gz PZJUTESUPJNIFR-MYPDDRRYSA-O 1 0 436.894 3.804 40 0 IHABRO COc1ccc([C@@H]2[C@@H](NC(=O)c3ccc(Cl)cc3)C(=O)N/[N+]2=C\c2ccc(C)cc2)cc1 ZINC000409060777 556937715 /nfs/dbraw/zinc/93/77/15/556937715.db2.gz VXGZGEGTFIHMPZ-VNGKGULCSA-O 1 0 448.930 3.673 40 0 IHABRO COc1ccc([C@H]2[C@H](NC(=O)c3ccccc3)C(=O)N/[N+]2=C\c2ccc(C(C)C)cc2)cc1 ZINC000409054686 556938325 /nfs/dbraw/zinc/93/83/25/556938325.db2.gz AZTPOAJULHTWQO-JLUQKLKGSA-O 1 0 442.539 3.835 40 0 IHABRO Cc1cc(Nc2cnccn2)cc([C@@H]2CCCN(C(=O)CN3CCc4ccccc4C3)C2)[nH+]1 ZINC000072374935 556949421 /nfs/dbraw/zinc/94/94/21/556949421.db2.gz ZIFDFBOBAOCCHS-JOCHJYFZSA-N 1 0 442.567 3.688 40 0 IHABRO C[C@@H]1Cc2cc(C[N@@H+]3CCNC(=O)[C@H](Cc4ccc(-c5ccncc5)cc4)C3)ccc2O1 ZINC000072388971 556959036 /nfs/dbraw/zinc/95/90/36/556959036.db2.gz MFOUOGIBOBVVPZ-KBMIEXCESA-N 1 0 427.548 3.863 40 0 IHABRO Cc1ccc(=O)n(CC2(O)C[C@H]3CC[C@@H](C2)[N@H+]3Cc2cn(C(C)C)c3cc(F)ccc23)n1 ZINC000072394817 556966199 /nfs/dbraw/zinc/96/61/99/556966199.db2.gz WYNVJAQMQGVUKY-KEVCNVLYSA-N 1 0 438.547 3.785 40 0 IHABRO Fc1ccccc1OCCC[NH+]1CCC([C@@H]2C[C@H](C(F)(F)F)n3ncnc3N2)CC1 ZINC000072395712 556968122 /nfs/dbraw/zinc/96/81/22/556968122.db2.gz YLOOXLQZXMKQDX-FUHWJXTLSA-N 1 0 427.446 3.886 40 0 IHABRO CO[C@H]1CC[C@H](C(=O)N2CCCC[C@@H]2c2nc3c(c(=O)[nH]2)CC[N@@H+](C2CCCC2)C3)CC1 ZINC000257342818 557008202 /nfs/dbraw/zinc/00/82/02/557008202.db2.gz ZQGJHGDYSLBEHP-SFGWALBWSA-N 1 0 442.604 3.742 40 0 IHABRO O=C(CCc1nc2ccccc2c(=O)[nH]1)N1CCCC2=C[C@@H]3C[C@@H](C[N@@H+]4CCCC[C@H]34)[C@@H]21 ZINC000409413536 557109351 /nfs/dbraw/zinc/10/93/51/557109351.db2.gz BYQRZZAKUKCZOI-YBWLXYFRSA-N 1 0 432.568 3.690 40 0 IHABRO O=C(NCCSc1ccccn1)c1ccc(C[NH+]2CCN(c3ccccc3)CC2)cc1 ZINC000006446561 557151591 /nfs/dbraw/zinc/15/15/91/557151591.db2.gz KXXMLNXASIZDHX-UHFFFAOYSA-N 1 0 432.593 3.926 40 0 IHABRO COc1ccc(C[NH+]2CCC3(C[C@@H](CC(=O)N4CCN(C)CC4)c4ccccc43)CC2)cc1 ZINC000096052939 557166491 /nfs/dbraw/zinc/16/64/91/557166491.db2.gz DNRREPBVDHTBMY-HSZRJFAPSA-N 1 0 447.623 3.880 40 0 IHABRO COc1ccc(-c2ncnc3c2c(C(=O)N2CCC([NH+](C)C)CC2)c2ccccn23)cc1 ZINC000096264359 557192069 /nfs/dbraw/zinc/19/20/69/557192069.db2.gz PLZVVVIBMGVHBP-UHFFFAOYSA-N 1 0 429.524 3.724 40 0 IHABRO COc1ccc([C@H]2CN(Cc3ccccc3OCC[NH+]3CCCC3)CCN2C(C)=O)cc1 ZINC000585261969 557198036 /nfs/dbraw/zinc/19/80/36/557198036.db2.gz XAUJWOFZBRXQRK-RUZDIDTESA-N 1 0 437.584 3.575 40 0 IHABRO O=C(NCCC[NH+]1CCCCCC1)c1ccc(Cl)c(S(=O)(=O)N2CCCCC2)c1 ZINC000010111270 557203978 /nfs/dbraw/zinc/20/39/78/557203978.db2.gz ONLHQKHMLWKQJM-UHFFFAOYSA-N 1 0 442.025 3.511 40 0 IHABRO Cc1ccn(CCOc2ccc(C[NH+]3CCC(O)(COc4ccc(C)cc4)CC3)cc2)n1 ZINC000585271780 557216351 /nfs/dbraw/zinc/21/63/51/557216351.db2.gz CTDQZFOEOYTISD-UHFFFAOYSA-N 1 0 435.568 3.985 40 0 IHABRO Cc1cc(C)n(CCOc2cccc(C[N@@H+]3CCC[C@@](O)(COc4ccccc4)C3)c2)n1 ZINC000585272258 557217256 /nfs/dbraw/zinc/21/72/56/557217256.db2.gz ROYOQLDPJLDGCM-SANMLTNESA-N 1 0 435.568 3.985 40 0 IHABRO O=C(C[N@H+]1CCC[C@](O)(COc2ccc(Cl)c(Cl)c2)CC1)NCc1ccccc1 ZINC000585274277 557218402 /nfs/dbraw/zinc/21/84/02/557218402.db2.gz UZEJDCKWLXGNDX-JOCHJYFZSA-N 1 0 437.367 3.906 40 0 IHABRO CC(=O)NCCCOc1ccc(C[N@@H+]2CCC[C@@](O)(COc3ccc(C)cc3)CC2)cc1 ZINC000585280593 557220360 /nfs/dbraw/zinc/22/03/60/557220360.db2.gz QHELXABDACZIGA-SANMLTNESA-N 1 0 440.584 3.696 40 0 IHABRO Cc1cc(C)c(C)c(OC[C@@]2(O)C[N@H+](C[C@@]3(O)CC[C@H](C(C)(C)C)CC3)CC[C@@H]2O)c1 ZINC000585287181 557225922 /nfs/dbraw/zinc/22/59/22/557225922.db2.gz KGBKWZSZKXXVJK-CWMWJYQDSA-N 1 0 433.633 3.756 40 0 IHABRO COc1cccc(-c2noc(CN(C)C(=O)C3CC[NH+](Cc4ccc(C)cc4)CC3)n2)c1 ZINC000219409118 557243195 /nfs/dbraw/zinc/24/31/95/557243195.db2.gz GXHYTKRNXXWUEB-UHFFFAOYSA-N 1 0 434.540 3.924 40 0 IHABRO COc1ccc(S(=O)(=O)NCc2cccc(C[NH+]3CCCC3)c2)cc1Br ZINC000026843161 557249473 /nfs/dbraw/zinc/24/94/73/557249473.db2.gz FMQMQOGXTOKRST-UHFFFAOYSA-N 1 0 439.375 3.532 40 0 IHABRO COCCC(=O)N[C@H](c1ccccn1)[C@@H]1CCC[N@H+](Cc2ccc(OC(C)C)cc2)C1 ZINC000057774135 557264034 /nfs/dbraw/zinc/26/40/34/557264034.db2.gz HZIKANNGKYALMR-BWKNWUBXSA-N 1 0 425.573 3.975 40 0 IHABRO Cc1ccc(S(=O)(=O)N(C)c2ccc(C(=O)NCCC[N@H+]3CCC[C@H](C)C3)cc2)cc1 ZINC000260561326 557264115 /nfs/dbraw/zinc/26/41/15/557264115.db2.gz BTNKZYPLBUYORE-FQEVSTJZSA-N 1 0 443.613 3.672 40 0 IHABRO CCOc1ccc([C@H](c2nnnn2Cc2ccccc2)N2CC[NH+](C3CCCC3)CC2)cc1 ZINC000022929161 557277584 /nfs/dbraw/zinc/27/75/84/557277584.db2.gz MIJDAPWXFJNEBS-RUZDIDTESA-N 1 0 446.599 3.770 40 0 IHABRO C[C@@H](O)C[NH2+]CCNCc1cc(Br)ccc1OCc1ccc(Cl)cc1 ZINC000023469524 557314672 /nfs/dbraw/zinc/31/46/72/557314672.db2.gz IYEOMNNGRRQORU-CQSZACIVSA-N 1 0 427.770 3.742 40 0 IHABRO COCCn1nnnc1[C@@H](C(C)C)[N@H+](Cc1cc2ccc(C)cc2[nH]c1=O)C1CCCC1 ZINC000013498597 557328161 /nfs/dbraw/zinc/32/81/61/557328161.db2.gz ARBABSUVOBILMB-JOCHJYFZSA-N 1 0 438.576 3.611 40 0 IHABRO CCC[C@@H](c1nnnn1CCOC)[N@H+](Cc1cc2ccc(C)cc2[nH]c1=O)C1CCCC1 ZINC000013499340 557328623 /nfs/dbraw/zinc/32/86/23/557328623.db2.gz ZXELKOGYXZRKMI-QFIPXVFZSA-N 1 0 438.576 3.755 40 0 IHABRO CN1CC[N@H+](Cc2ccccc2)C[C@H]1c1nnc2ccc(C(=O)Nc3ccccc3F)cn21 ZINC000107281452 557336618 /nfs/dbraw/zinc/33/66/18/557336618.db2.gz IIXKESDGITZSMU-QFIPXVFZSA-N 1 0 444.514 3.609 40 0 IHABRO CCCN1C(=S)N[C@H](c2ccccn2)[C@@H]1c1cc(C)n(CCC[NH+]2CCOCC2)c1C ZINC000222868821 557396121 /nfs/dbraw/zinc/39/61/21/557396121.db2.gz HJJGRDBMQZTQLF-PKTZIBPZSA-N 1 0 441.645 3.605 40 0 IHABRO CN(C)c1ccc(-n2cccc2[C@H]2[C@@H](c3ccccn3)NC(=S)N2CCC[NH+](C)C)cc1 ZINC000223235725 557449412 /nfs/dbraw/zinc/44/94/12/557449412.db2.gz PAKKEZXUFGMHDG-RPWUZVMVSA-N 1 0 448.640 3.863 40 0 IHABRO Cc1cc(N2CCN(S(=O)(=O)c3ccc(Br)cc3)CC2)c2ccccc2[nH+]1 ZINC000016268861 557471426 /nfs/dbraw/zinc/47/14/26/557471426.db2.gz MRZBXMBKPNDTKA-UHFFFAOYSA-N 1 0 446.370 3.817 40 0 IHABRO Cc1ccccc1N(C)S(=O)(=O)c1cccc(C(=O)NCCC[N@H+]2CCC[C@@H](C)C2)c1 ZINC000224126912 557564474 /nfs/dbraw/zinc/56/44/74/557564474.db2.gz DHNLZAJZQTYEHJ-LJQANCHMSA-N 1 0 443.613 3.672 40 0 IHABRO Cc1ccc(S(=O)(=O)N(C)c2ccc(C(=O)NCCC3CC[NH+](C)CC3)cc2C)cc1 ZINC000224213353 557576094 /nfs/dbraw/zinc/57/60/94/557576094.db2.gz ZYHHUXYDSOTCPE-UHFFFAOYSA-N 1 0 443.613 3.590 40 0 IHABRO CC[C@@H]1CCCC[N@@H+]1CCCNS(=O)(=O)c1ccc2c(c1)sc(=O)n2C(C)C ZINC000225716193 557767772 /nfs/dbraw/zinc/76/77/72/557767772.db2.gz UYYAKRQGODBTNI-MRXNPFEDSA-N 1 0 425.620 3.577 40 0 IHABRO Cc1cnn(CCOc2ccc(C[NH+]3CCC(O)(COc4ccc(F)cc4)CC3)cc2)c1 ZINC000585274688 568618524 /nfs/dbraw/zinc/61/85/24/568618524.db2.gz YHKIGZRBLJEAMW-UHFFFAOYSA-N 1 0 439.531 3.816 40 0 IHABRO CC(C)(C)[C@H]1CC[C@](O)(C[N@@H+]2CCOC[C@@](O)(COc3ccc(Cl)cc3)C2)CC1 ZINC000585288253 568619451 /nfs/dbraw/zinc/61/94/51/568619451.db2.gz ZLRCHCBQDRLFJJ-YFXJRYMSSA-N 1 0 425.997 3.750 40 0 IHABRO CCn1cc(S(=O)(=O)N2CC[C@@H](c3cc(Nc4cccc(F)c4)cc(C)[nH+]3)C2)c(C)n1 ZINC000257215816 568672289 /nfs/dbraw/zinc/67/22/89/568672289.db2.gz CRTYFVUDNODSKX-QGZVFWFLSA-N 1 0 443.548 3.976 40 0 IHABRO C[NH+](C)CCN(CCO)C(=O)CCc1ccc2c(c1)C[C@@](C)(Cc1ccc(Cl)cc1)O2 ZINC000257218014 568673404 /nfs/dbraw/zinc/67/34/04/568673404.db2.gz DBNGMJCMKCQRIC-RUZDIDTESA-N 1 0 445.003 3.591 40 0 IHABRO COc1ccccc1[C@@H]1CN(C(=O)c2cccc(OC)c2OCc2ccccn2)CCN1C ZINC000257287443 568705628 /nfs/dbraw/zinc/70/56/28/568705628.db2.gz PQAGPOPRKUAJSU-QFIPXVFZSA-N 1 0 447.535 3.807 40 0 IHABRO COc1ccccc1[C@H]1CN(C(=O)c2cccc(OC)c2OCc2ccccn2)CCN1C ZINC000257287442 568705669 /nfs/dbraw/zinc/70/56/69/568705669.db2.gz PQAGPOPRKUAJSU-JOCHJYFZSA-N 1 0 447.535 3.807 40 0 IHABRO Cc1cc(Nc2cnccn2)cc(C2CCN(S(=O)(=O)c3ccc(C)c(F)c3)CC2)[nH+]1 ZINC000257288275 568705932 /nfs/dbraw/zinc/70/59/32/568705932.db2.gz PTOVAMPNCTWXNA-UHFFFAOYSA-N 1 0 441.532 3.939 40 0 IHABRO COc1cccc(Nc2cc(C)[nH+]c([C@H]3CCN(C(=O)CCn4ccccc4=O)C3)c2)c1 ZINC000257320955 568720268 /nfs/dbraw/zinc/72/02/68/568720268.db2.gz VZMBRRNXRPHQSV-IBGZPJMESA-N 1 0 432.524 3.710 40 0 IHABRO CN(C)c1cc([C@@H]2CCCN(C(=O)C3(Cc4ccccc4F)CC[NH+](C)CC3)C2)ccn1 ZINC000257324328 568721871 /nfs/dbraw/zinc/72/18/71/568721871.db2.gz WOENORRYRUTLFN-JOCHJYFZSA-N 1 0 438.591 3.947 40 0 IHABRO Cc1nc2cc([C@H]3CC[N@H+](Cc4ccc(F)cc4)C3)nn2c(C)c1CCC(=O)NC(C)C ZINC000257338610 568728062 /nfs/dbraw/zinc/72/80/62/568728062.db2.gz YYECKKBLKYTOQB-FQEVSTJZSA-N 1 0 437.563 3.932 40 0 IHABRO CCCc1cc(Nc2ncc(C)s2)nc(C2CCN(C(=O)[C@H]3CCCC[NH2+]3)CC2)n1 ZINC000257342145 568729400 /nfs/dbraw/zinc/72/94/00/568729400.db2.gz ZNGLZZDSJWWQDL-GOSISDBHSA-N 1 0 428.606 3.786 40 0 IHABRO Cc1ccc(C[N@@H+]2C[C@@H](c3cccnc3)[C@@]3(C2)OCCN(Cc2ccccc2)C3=O)s1 ZINC000306123355 568762524 /nfs/dbraw/zinc/76/25/24/568762524.db2.gz AKWSGNDEJDIKAF-UKILVPOCSA-N 1 0 433.577 3.849 40 0 IHABRO Cc1cccc(C[N@@H+]2C[C@H](c3cccnc3)[C@@]3(C2)OCCN(Cc2ccccc2)C3=O)c1 ZINC000306128267 568765175 /nfs/dbraw/zinc/76/51/75/568765175.db2.gz GVRFGIBNRRLICG-XNMGPUDCSA-N 1 0 427.548 3.787 40 0 IHABRO O=C1N(Cc2ccsc2)CCO[C@@]12C[N@H+](Cc1ccsc1)C[C@H]2c1cccnc1 ZINC000306128469 568765238 /nfs/dbraw/zinc/76/52/38/568765238.db2.gz HAZXZJMYRAXVRQ-RBBKRZOGSA-N 1 0 425.579 3.602 40 0 IHABRO O=C(Nc1cccc(F)c1)c1nnc2n1C[C@H]1C[N@@H+](Cc3ccccc3Cl)C[C@@H]1C2 ZINC000306132784 568767389 /nfs/dbraw/zinc/76/73/89/568767389.db2.gz LSBDLSCRGZKHOH-JKSUJKDBSA-N 1 0 425.895 3.627 40 0 IHABRO CC(C)CN1c2ccccc2C2(CC[NH+](Cc3ccc4c(c3)OCO4)CC2)S1(=O)=O ZINC000306136304 568769405 /nfs/dbraw/zinc/76/94/05/568769405.db2.gz PPMDHDCMKBESDD-UHFFFAOYSA-N 1 0 428.554 3.712 40 0 IHABRO O=C1N(Cc2ccccc2)CCO[C@@]12C[N@H+](Cc1cccc(F)c1)C[C@@H]2c1cccnc1 ZINC000306143523 568773089 /nfs/dbraw/zinc/77/30/89/568773089.db2.gz YEPMFWPJJIPTDD-AOYPEHQESA-N 1 0 431.511 3.618 40 0 IHABRO C[NH+](C)CCCNc1nc(Nc2cccc(Br)c2)cc(-c2ccccc2)n1 ZINC000328993197 568808601 /nfs/dbraw/zinc/80/86/01/568808601.db2.gz IZTIBNHCNBSAHL-UHFFFAOYSA-N 1 0 426.362 3.857 40 0 IHABRO C[NH+](C)CCNc1nc(Nc2cccc(F)c2)cc(-c2cccc(OC(F)(F)F)c2)n1 ZINC000329017371 568809507 /nfs/dbraw/zinc/80/95/07/568809507.db2.gz NLBBDAAINSFIEX-UHFFFAOYSA-N 1 0 435.425 3.742 40 0 IHABRO Cc1c(Nc2cc(-c3cccnc3)nc(NCCC[NH+](C)C)n2)cccc1C(F)(F)F ZINC000329024378 568809680 /nfs/dbraw/zinc/80/96/80/568809680.db2.gz OZNPYBXLNVQRRL-UHFFFAOYSA-N 1 0 430.478 3.817 40 0 IHABRO C[NH+](C)CCNc1nc(NCc2ccc(F)cc2)cc(-c2cccc(OC(F)(F)F)c2)n1 ZINC000329069985 568811198 /nfs/dbraw/zinc/81/11/98/568811198.db2.gz ZBYZUKIFQDQXIN-UHFFFAOYSA-N 1 0 449.452 3.611 40 0 IHABRO O=C([C@H]1[C@@H]2[C@H]3CO[C@H](O3)C(=O)[C@@H]2[C@@H]2c3ccccc3C=CN12)C12CC3CC(CC(C3)C1)C2 ZINC000049946771 568883030 /nfs/dbraw/zinc/88/30/30/568883030.db2.gz WOZWCEATMHSNJX-XSAAZHGTSA-N 1 0 431.532 3.738 40 0 IHABRO C[C@@H]1CC[C@@H]2[N@H+](C1)C[C@H]1[C@@H]3C[C@H]4[C@@H](CC(=O)[C@H]5C[C@@H](O)CC[C@@]45C)[C@@H]3CC[C@@H]1[C@]2(C)O ZINC000252460861 569184583 /nfs/dbraw/zinc/18/45/83/569184583.db2.gz IQDIERHFZVCNRZ-AIFFWVRWSA-N 1 0 429.645 3.886 40 0 biogenic IHABRO COc1cccc(CN2CCC[C@H]([C@@H]3C[C@H](C(=O)Nc4ccccc4OC)C[N@@H+]3C)C2)c1 ZINC000248130547 569207211 /nfs/dbraw/zinc/20/72/11/569207211.db2.gz NCDNKBWKCYFGNK-HFMPRLQTSA-N 1 0 437.584 3.875 40 0 IHABRO O=C(C[C@H]1CCCCO1)N1CCCC[C@@H]1c1nc2c(c(=O)[nH]1)CC[N@@H+](C1CCCCC1)C2 ZINC000019014877 569226084 /nfs/dbraw/zinc/22/60/84/569226084.db2.gz WXPNYVUTICKDGZ-DENIHFKCSA-N 1 0 442.604 3.886 40 0 IHABRO COc1cc(C)c(C[N@@H+]2CC[C@@H](c3nc(N(C)C)ncc3-c3cnn(C)c3)C2)c(C)c1C ZINC000019693188 569228595 /nfs/dbraw/zinc/22/85/95/569228595.db2.gz SEELMRWDXSCVCY-LJQANCHMSA-N 1 0 434.588 3.866 40 0 IHABRO CCn1cc(C[N@@H+]2CC[C@H](c3nc(C)c4c(n3)N(Cc3cccc(F)c3)C(=O)CC4)C2)cn1 ZINC000019738832 569236063 /nfs/dbraw/zinc/23/60/63/569236063.db2.gz JGNYSBUAPJAZRS-FQEVSTJZSA-N 1 0 448.546 3.609 40 0 IHABRO COCc1cc(C[N@@H+]2CC[C@@H](c3nc(C)c4c(n3)N(C)C(=O)CC4)C2)ccc1OC(C)C ZINC000019739004 569236295 /nfs/dbraw/zinc/23/62/95/569236295.db2.gz HMVKPFWEMKBSKP-LJQANCHMSA-N 1 0 438.572 3.617 40 0 IHABRO CC[C@@H](NC(=O)[C@H]1CCC[N@H+](Cc2ccc(F)cc2)C1)c1ccc(S(C)(=O)=O)cc1 ZINC000044856964 569249257 /nfs/dbraw/zinc/24/92/57/569249257.db2.gz HIIKNYLMPWCYKL-SIKLNZKXSA-N 1 0 432.561 3.709 40 0 IHABRO [NH3+][C@@H](C(=O)NCC1CCC(c2ccnc(Nc3ccc(F)cn3)n2)CC1)c1ccccc1 ZINC000072380015 569250168 /nfs/dbraw/zinc/25/01/68/569250168.db2.gz DCLRZWISRJFEIB-CNXQINBVSA-N 1 0 434.519 3.844 40 0 IHABRO CCc1ccc([C@H]2[C@H](S(=O)(=O)c3ccc(C)cc3)[C@@]2(C[NH3+])NC(=O)OC(C)(C)C)cc1 ZINC000218648275 569459006 /nfs/dbraw/zinc/45/90/06/569459006.db2.gz PTUHUWYTHYZGFD-HFMPRLQTSA-N 1 0 444.597 3.719 40 0 IHABRO Cc1cc(OC(F)(F)F)ccc1Nc1cc(-c2ccncc2)nc(NCC[NH+](C)C)n1 ZINC000328979959 569584047 /nfs/dbraw/zinc/58/40/47/569584047.db2.gz GJCVSGCTXJOYEZ-UHFFFAOYSA-N 1 0 432.450 4.463 40 0 IHABRO CC(=O)N1CCC([N@H+]2C[C@H]3C[C@H](Cn4c(=O)c(-c5ccc(Cl)cc5)ccc43)C2)CC1 ZINC000004260400 291364343 /nfs/dbraw/zinc/36/43/43/291364343.db2.gz RZWWWSOLCBDRBB-PKOBYXMFSA-N 1 0 425.960 3.599 40 0 biogenic,in-vitro IHABRO O=C(NC1CC1)[C@H]1C[N@@H+]2CC[C@H]1C[C@@H]2Cn1cc(-c2ccc(-c3ccccc3)cc2)nn1 ZINC000008299320 291374922 /nfs/dbraw/zinc/37/49/22/291374922.db2.gz BGAKYQBRRNZQRU-QTJGBDASSA-N 1 0 427.552 3.601 40 0 biogenic,in-vitro IHABRO COc1ccccc1-n1cccc1[C@H]1[C@@H](c2ccccn2)NC(=S)N1CCC[NH+](C)C ZINC000223217488 193953278 /nfs/dbraw/zinc/95/32/78/193953278.db2.gz XSGGOQPFQCSGEL-PKTZIBPZSA-N 1 0 435.597 3.805 40 0 IHABRO CC(C)Oc1ccc(C[NH+]2CCC(O)(Cn3nc(-c4cccs4)ccc3=O)CC2)cc1 ZINC000012220282 519779086 /nfs/dbraw/zinc/77/90/86/519779086.db2.gz AREWWOPZIZEVRC-UHFFFAOYSA-N 1 0 439.581 3.786 40 0 IHABRO CCOc1ncc([C@]2(O)CCC[C@@H]3C[N@H+](Cc4cc(F)cc(F)c4)C[C@@H]32)c(OCC)n1 ZINC000012233421 521610397 /nfs/dbraw/zinc/61/03/97/521610397.db2.gz HEGQRLOIFZGHRL-NIJIEXERSA-N 1 0 433.499 3.672 40 0 IHABRO CCc1nc(=O)c2ccccc2n1C1=CCN(C(=O)c2ccc(C[NH+]3CCCCC3)o2)CC1 ZINC000072348249 522155421 /nfs/dbraw/zinc/15/54/21/522155421.db2.gz PFURGZHMDFLEGH-UHFFFAOYSA-N 1 0 446.551 3.925 40 0 IHABRO COc1ccc(C[NH+]2CCC(O)(Cn3nc(-c4cccs4)ccc3=O)CC2)c(C)c1C ZINC000012186616 524024051 /nfs/dbraw/zinc/02/40/51/524024051.db2.gz KXVKHSZSKMNQFL-UHFFFAOYSA-N 1 0 439.581 3.624 40 0 IHABRO Cc1ccccc1Nc1cc(-c2cccc(OC(F)(F)F)c2)nc(NCC[NH+](C)C)n1 ZINC000328956379 525225999 /nfs/dbraw/zinc/22/59/99/525225999.db2.gz AFRUNLDXBUVGMG-UHFFFAOYSA-N 1 0 431.462 3.912 40 0 IHABRO COc1ccc2c(c1)CN(C(C)=O)C[C@@H]([C@@H]1CCC[N@H+](Cc3cccc(OC)c3F)C1)O2 ZINC000012235423 525537457 /nfs/dbraw/zinc/53/74/57/525537457.db2.gz FKJBRMVKNDEVTA-KOSHJBKYSA-N 1 0 442.531 3.865 40 0 IHABRO S=C1N[C@H](c2ccccn2)[C@@H](c2cccn2C2CCCCC2)N1CCN1CCOCC1 ZINC000223149921 526386558 /nfs/dbraw/zinc/38/65/58/526386558.db2.gz WXLQYVBAIAIHQG-DHIUTWEWSA-N 1 0 439.629 3.693 40 0 IHABRO Cc1ccc2c(c1C)NC(=O)[C@@]21[C@H]2C(=O)N(c3cccc(Cl)c3C)C(=O)[C@@H]2[C@H]2CCC[N@@H+]21 ZINC000034688894 555803137 /nfs/dbraw/zinc/80/31/37/555803137.db2.gz UOUDTJKJGXFWJA-YASKCIBGSA-N 1 0 449.938 3.696 40 0 IHABRO Cc1ccc(S(=O)(=O)N(C)c2ccc(C(=O)NCCC[NH+]3CCC(C)CC3)cc2)cc1 ZINC000010300139 556330182 /nfs/dbraw/zinc/33/01/82/556330182.db2.gz VHYLAAYQACDTMV-UHFFFAOYSA-N 1 0 443.613 3.672 40 0 IHABRO O=C(NCCC[NH+]1CCCC1)c1ccc([C@H]2SCC(=O)N2CCc2ccccc2)cc1 ZINC000010450120 556335200 /nfs/dbraw/zinc/33/52/00/556335200.db2.gz DFNUPWNPOQDQFW-RUZDIDTESA-N 1 0 437.609 3.719 40 0 IHABRO CCN(CC)S(=O)(=O)c1ccc(NC(=O)C2CC[NH+](Cc3cccc(C)c3)CC2)cc1 ZINC000039742707 556438130 /nfs/dbraw/zinc/43/81/30/556438130.db2.gz KEMIQPGKTFDFGE-UHFFFAOYSA-N 1 0 443.613 3.876 40 0 IHABRO O=C(NCc1ccc(CN2CCOCC2)cc1)C1CC[NH+](Cc2cccc(Cl)c2)CC1 ZINC000038831283 556621611 /nfs/dbraw/zinc/62/16/11/556621611.db2.gz ZYLPSFAXQKRERB-UHFFFAOYSA-N 1 0 442.003 3.701 40 0 IHABRO CC(=O)Nc1ccc([C@@H](O)C[NH+]2CCC3(CC2)C[C@@H](O)c2cc(Cl)ccc2O3)cc1 ZINC000019022373 556694269 /nfs/dbraw/zinc/69/42/69/556694269.db2.gz GNLMBSOASQKPCZ-RTWAWAEBSA-N 1 0 430.932 3.683 40 0 IHABRO Cc1ccc(C(=O)N2CCC[C@H]2c2nc3c(c(=O)[nH]2)C[N@H+](C2CCC(C)CC2)CC3)cc1 ZINC000019135317 556705703 /nfs/dbraw/zinc/70/57/03/556705703.db2.gz LEHGNBQRFHACDI-PXLSRWGNSA-N 1 0 434.584 3.992 40 0 IHABRO Cc1ccc(C(=O)N2CCC[C@@H]2c2nc3c(c(=O)[nH]2)C[N@H+](C2CCC(C)CC2)CC3)cc1 ZINC000019135321 556705793 /nfs/dbraw/zinc/70/57/93/556705793.db2.gz LEHGNBQRFHACDI-KXNZUKPASA-N 1 0 434.584 3.992 40 0 IHABRO Cc1ccc2c(c1)[C@H](O)CC1(CC[NH+](C[C@H](O)c3ccc(NC(=O)C4CC4)cc3)CC1)O2 ZINC000019219262 556713730 /nfs/dbraw/zinc/71/37/30/556713730.db2.gz CWBYIGABAUUDPH-PKTZIBPZSA-N 1 0 436.552 3.728 40 0 IHABRO C[N@@H+]1[C@H](Cc2ccccc2)[C@@H]2C[C@@]3(C)[C@H](CCC[C@@H]13)N2C(=O)c1cccc(-n2cnnc2)c1 ZINC000257303983 556717838 /nfs/dbraw/zinc/71/78/38/556717838.db2.gz SJOUMZLWUOWMIE-AMVJKZIMSA-N 1 0 441.579 3.966 40 0 IHABRO Cc1ccccc1C1(O)CC[NH+](C[C@@H](O)c2ccc3c(c2)CCCN3C(=O)C(C)C)CC1 ZINC000019236912 556721922 /nfs/dbraw/zinc/72/19/22/556721922.db2.gz GKJSXIBMCATYHL-RUZDIDTESA-N 1 0 436.596 3.947 40 0 IHABRO Cc1ccsc1C[N@@H+]1CCc2nc([C@@H]3CCCN3C(=O)Cc3ccccc3)[nH]c(=O)c2C1 ZINC000019238681 556723845 /nfs/dbraw/zinc/72/38/45/556723845.db2.gz IUXUWAAEYVJJAH-NRFANRHFSA-N 1 0 448.592 3.604 40 0 IHABRO COc1ccccc1C[N@@H+]1CCC[C@@H](c2nn(C)cc2-c2ccnc(N3CCCC3)n2)C1 ZINC000019290181 556730153 /nfs/dbraw/zinc/73/01/53/556730153.db2.gz JVDZRRHLBCPQAF-HXUWFJFHSA-N 1 0 432.572 3.866 40 0 IHABRO O=C(c1cccc(F)c1)N1CCC[C@@H]1c1nc2c(c(=O)[nH]1)C[N@H+](CC1CCCCC1)CC2 ZINC000019293542 556733181 /nfs/dbraw/zinc/73/31/81/556733181.db2.gz KHQJABSVCBTSBE-JOCHJYFZSA-N 1 0 438.547 3.825 40 0 IHABRO O=C([C@@H]1CCC[NH2+]1)N1CCC[C@@H](c2cc(Nc3cccc(F)c3)nc(-c3cccnc3)n2)C1 ZINC000019294183 556734278 /nfs/dbraw/zinc/73/42/78/556734278.db2.gz ZGFIORGJQHUDQC-NQIIRXRSSA-N 1 0 446.530 3.879 40 0 IHABRO O=C(c1cccs1)N1CCc2nc([C@@H]3CCC[N@H+](C[C@H]4CC=CCC4)C3)[nH]c(=O)c2C1 ZINC000019342770 556740725 /nfs/dbraw/zinc/74/07/25/556740725.db2.gz WKAOEZGAOOTWFQ-ZWKOTPCHSA-N 1 0 438.597 3.566 40 0 IHABRO O=C(Cc1cccs1)N1CCCC[C@@H]1c1nc2c(c(=O)[nH]1)CC[N@@H+](C1CCCC1)C2 ZINC000019343216 556741117 /nfs/dbraw/zinc/74/11/17/556741117.db2.gz JZYBLKQKAYXBQX-HXUWFJFHSA-N 1 0 426.586 3.841 40 0 IHABRO O=C(NC1CCCCC1)[C@H]1C[N@H+](Cc2ccccc2)C[C@@H]1c1ccnc(N2CCCC2)n1 ZINC000019372466 556748819 /nfs/dbraw/zinc/74/88/19/556748819.db2.gz FADPQCMFNKXYGZ-GOTSBHOMSA-N 1 0 433.600 3.741 40 0 IHABRO CC(C)[N@@H+]1CCC[C@H](CN(C)C(=O)c2cc(-c3ccncc3)c(N3CCOCC3)s2)C1 ZINC000019447916 556757230 /nfs/dbraw/zinc/75/72/30/556757230.db2.gz BZVOJAJBCXCJJB-LJQANCHMSA-N 1 0 442.629 3.839 40 0 IHABRO COc1ccc2cc(C(=O)N3CCCC[C@H]3c3nc4c(c(=O)[nH]3)CC[N@@H+](C(C)C)C4)[nH]c2c1 ZINC000019448363 556758116 /nfs/dbraw/zinc/75/81/16/556758116.db2.gz ZJXVNPKFWGGEFS-QFIPXVFZSA-N 1 0 449.555 3.806 40 0 IHABRO C[C@@H]1Cc2cc([C@H](O)C[N@H+]3CC=C(c4ccc(Cl)cc4)CC3)ccc2N1S(C)(=O)=O ZINC000019497849 556770263 /nfs/dbraw/zinc/77/02/63/556770263.db2.gz PYPHQEWBAGWPNV-WAIKUNEKSA-N 1 0 447.000 3.873 40 0 IHABRO CCC(=O)N[C@H]1c2ccccc2CC[C@@]12C[N@H+](Cc1ccccc1)C[C@@H]2C(=O)NC(C)C ZINC000019499283 556771237 /nfs/dbraw/zinc/77/12/37/556771237.db2.gz SPTBKQXXKNZLTF-NIYJGHKDSA-N 1 0 433.596 3.843 40 0 IHABRO CCCc1cc(C(=O)N[C@@H]2C[N@H+](Cc3ccccc3)C[C@H]2c2cc(OC)ccc2OC)[nH]n1 ZINC000019525232 556782586 /nfs/dbraw/zinc/78/25/86/556782586.db2.gz YOGWZTZZWZOFNI-LADGPHEKSA-N 1 0 448.567 3.777 40 0 IHABRO CCCOc1ccccc1C[NH+]1CCC(O)(Cn2cnc3sc(C)c(C)c3c2=O)CC1 ZINC000019525162 556782612 /nfs/dbraw/zinc/78/26/12/556782612.db2.gz RILAJGTZSQRPJI-UHFFFAOYSA-N 1 0 441.597 3.891 40 0 IHABRO CCOc1ccc(C[N@@H+]2CCC[C@](Cc3ccccc3-c3cncnc3)(C(N)=O)C2)cc1 ZINC000019533223 556793272 /nfs/dbraw/zinc/79/32/72/556793272.db2.gz DBEFMNHBMYTTBG-AREMUKBSSA-N 1 0 430.552 3.853 40 0 IHABRO COc1ccc(OC)c(C[N@@H+]2CC[C@@](Cc3cccc(-c4ccncc4)c3)(C(N)=O)C2)c1 ZINC000019551417 556795589 /nfs/dbraw/zinc/79/55/89/556795589.db2.gz IGRACLSGJMTQQR-SANMLTNESA-N 1 0 431.536 3.686 40 0 IHABRO Cc1c(C[N@H+]2C[C@H](C(=O)NC(C)C)[C@@H](c3ccnc(N4CCCC4)n3)C2)oc2ccccc12 ZINC000019566400 556807099 /nfs/dbraw/zinc/80/70/99/556807099.db2.gz LLGJJXGUUPPALH-SFTDATJTSA-N 1 0 447.583 3.872 40 0 IHABRO COc1c(C[N@@H+]2CC[C@](Cc3ccc(-c4ccccc4)cc3)(C(=O)N(C)C)C2)c(C)nn1C ZINC000019577924 556815418 /nfs/dbraw/zinc/81/54/18/556815418.db2.gz RHSYSZFZCMRXOI-HHHXNRCGSA-N 1 0 446.595 3.927 40 0 IHABRO COc1ccc(C[NH+]2CCC(O)(Cn3cnc4sc(C)c(C)c4c3=O)CC2)c(C)c1C ZINC000019577298 556815548 /nfs/dbraw/zinc/81/55/48/556815548.db2.gz OXTLUUFFTLJOTG-UHFFFAOYSA-N 1 0 441.597 3.727 40 0 IHABRO CC[N@@H+]1CCC[C@@H]1CN(Cc1cc2ccc(C)c(C)c2[nH]c1=O)C(=S)NCC(C)C ZINC000004217060 556821238 /nfs/dbraw/zinc/82/12/38/556821238.db2.gz SDHVSIPYBFUEHI-OAQYLSRUSA-N 1 0 428.646 3.962 40 0 IHABRO C[NH+]1CCC(c2nc([C@H]3CCCN(C(=O)c4cccc5ncccc54)C3)cc(=O)[nH]2)CC1 ZINC000019588212 556823995 /nfs/dbraw/zinc/82/39/95/556823995.db2.gz QTYPRCQZISCZQM-SFHVURJKSA-N 1 0 431.540 3.559 40 0 IHABRO CNC(=O)[C@@]1(Cc2ccccc2-c2cncnc2)CCC[N@H+](Cc2cccc(OC)c2)C1 ZINC000019591294 556826413 /nfs/dbraw/zinc/82/64/13/556826413.db2.gz QGDHARIZOADQMP-AREMUKBSSA-N 1 0 430.552 3.723 40 0 IHABRO CN(C(=O)C[N@@H+]1CCC[C@H](c2ccc(-c3cccc(C(N)=O)c3)cn2)C1)C1CCCCC1 ZINC000019688611 556843440 /nfs/dbraw/zinc/84/34/40/556843440.db2.gz VYTRHSCTXXWSJE-QFIPXVFZSA-N 1 0 434.584 3.818 40 0 IHABRO CC1CCN(C(=O)C[N@@H+]2CCC[C@@H](c3nc(N(C)C)ncc3-c3cccc(F)c3)C2)CC1 ZINC000019694659 556850759 /nfs/dbraw/zinc/85/07/59/556850759.db2.gz HBBDZKAHBPQJIA-HXUWFJFHSA-N 1 0 439.579 3.787 40 0 IHABRO Cc1cnc(-c2nc(C[N@H+](C)C[C@@H]3CC=CCC3)ncc2C(=O)NCc2ccccc2)cn1 ZINC000019696828 556854092 /nfs/dbraw/zinc/85/40/92/556854092.db2.gz LRFCQVBMOQEDPS-OAQYLSRUSA-N 1 0 442.567 3.960 40 0 IHABRO C[C@@H]1CCCC[N@@H+]1CCC(=O)N1CCC(c2ccc(C(=O)N3CCCCC3)cn2)CC1 ZINC000019705780 556863091 /nfs/dbraw/zinc/86/30/91/556863091.db2.gz WOSXNHAXPLUBTO-HXUWFJFHSA-N 1 0 426.605 3.678 40 0 IHABRO CC[C@H](C(=O)N1CCC(c2ccc(C(=O)N3CCCCC3)cn2)CC1)[NH+]1CCCCC1 ZINC000019708358 556868691 /nfs/dbraw/zinc/86/86/91/556868691.db2.gz SODPFGYURGNKJJ-HSZRJFAPSA-N 1 0 426.605 3.678 40 0 IHABRO Cc1c(C[NH+]2CCC(c3nc(C)c4c(n3)N(Cc3ccccc3)C(=O)CC4)CC2)cnn1C ZINC000019739491 556878111 /nfs/dbraw/zinc/87/81/11/556878111.db2.gz XWYBEUBPATWYSZ-UHFFFAOYSA-N 1 0 444.583 3.686 40 0 IHABRO CC[NH+](CC)CC(=O)N1CCC[C@H]1c1nc(C)c2c(n1)N(CC1CCCCC1)C(=O)CC2 ZINC000019741696 556884549 /nfs/dbraw/zinc/88/45/49/556884549.db2.gz ZFNCIDQXHWAZJC-NRFANRHFSA-N 1 0 441.620 3.650 40 0 IHABRO CC(=O)N(C)Cc1cc(N(C)C)nc(C2CC[NH+](Cc3ccccc3OC(C)C)CC2)n1 ZINC000019752045 556895897 /nfs/dbraw/zinc/89/58/97/556895897.db2.gz YKPCTQMNJHEANH-UHFFFAOYSA-N 1 0 439.604 3.688 40 0 IHABRO COc1cc(C)ccc1C[NH+]1CCC(Cc2nn(C)cc2C(=O)Nc2nccs2)CC1 ZINC000019756670 556900632 /nfs/dbraw/zinc/90/06/32/556900632.db2.gz KWVOEBLIKQXDJC-UHFFFAOYSA-N 1 0 439.585 3.901 40 0 IHABRO Cc1nc([C@H]2CCC[N@H+](CCOc3ccc(F)cc3)C2)ncc1C(=O)N1CCCCC1 ZINC000019763183 556908010 /nfs/dbraw/zinc/90/80/10/556908010.db2.gz QSPYCYALQKJJKQ-IBGZPJMESA-N 1 0 426.536 3.809 40 0 IHABRO CCC(=O)N1CCc2cc([C@H](O)C[N@@H+]3CCC[C@](O)(c4ccc(F)cc4)CC3)ccc21 ZINC000072343044 556915057 /nfs/dbraw/zinc/91/50/57/556915057.db2.gz IKSYYFFPOGVAQM-ILBGXUMGSA-N 1 0 426.532 3.532 40 0 IHABRO Nc1ncc(-c2ccc(C(F)(F)F)cc2)c([C@@H]2CCC[N@H+](CC(=O)N3CCCC3)C2)n1 ZINC000072345930 556917186 /nfs/dbraw/zinc/91/71/86/556917186.db2.gz WOHPJAVYOAOQMW-MRXNPFEDSA-N 1 0 433.478 3.546 40 0 IHABRO Cc1nc2cc([C@@H]3CCC[N@@H+]3C3CCOCC3)nn2c(C)c1CCC(=O)NC1CCCC1 ZINC000072351293 556921021 /nfs/dbraw/zinc/92/10/21/556921021.db2.gz APEYNQFPQDZSCX-QHCPKHFHSA-N 1 0 439.604 3.653 40 0 IHABRO COc1cccc(C[N@@H+]2CCC[C@H](c3cc(C(=O)NC4Cc5ccccc5C4)on3)C2)c1 ZINC000072352772 556925064 /nfs/dbraw/zinc/92/50/64/556925064.db2.gz XPGQKUDOMPLSGW-NRFANRHFSA-N 1 0 431.536 3.960 40 0 IHABRO COc1cc2c(cc1C[N@@H+]1CCC[C@@H](c3cc(-c4cnc(N)nc4)cc(C)n3)C1)OCCO2 ZINC000072353764 556927994 /nfs/dbraw/zinc/92/79/94/556927994.db2.gz UPKVTIYWEFJYIR-QGZVFWFLSA-N 1 0 447.539 3.589 40 0 IHABRO COc1ccc(C(=O)N[C@H]2C(=O)N/[N+](=C\c3ccc(Cl)cc3)[C@@H]2c2ccc(C)cc2)cc1 ZINC000409059873 556936815 /nfs/dbraw/zinc/93/68/15/556936815.db2.gz YDABERZIOAKJGF-VNGKGULCSA-O 1 0 448.930 3.673 40 0 IHABRO CCn1nc(C)c(C[NH+]2CCC(c3nc(C)c4c(n3)N(CC(C)C)C(=O)CC4)CC2)c1C ZINC000072371173 556937637 /nfs/dbraw/zinc/93/76/37/556937637.db2.gz IXUQWJXFYWSXAG-UHFFFAOYSA-N 1 0 438.620 3.933 40 0 IHABRO COc1cccc(/C=[N+]2\NC(=O)[C@@H](NC(=O)c3cccc(C)c3)[C@@H]2c2ccc(Cl)cc2)c1 ZINC000409054368 556938119 /nfs/dbraw/zinc/93/81/19/556938119.db2.gz JFWZJHMWMWGZSE-WAUWHALJSA-O 1 0 448.930 3.673 40 0 IHABRO COc1cccc(/C=[N+]2\NC(=O)[C@H](NC(=O)c3cccc(C)c3)[C@H]2c2ccc(Cl)cc2)c1 ZINC000409054365 556938145 /nfs/dbraw/zinc/93/81/45/556938145.db2.gz JFWZJHMWMWGZSE-VNGKGULCSA-O 1 0 448.930 3.673 40 0 IHABRO Cc1cccc(C(=O)N[C@@H]2C(=O)N/[N+](=C\c3ccccc3C)[C@H]2c2ccc(Cl)cc2)c1 ZINC000409061915 556939591 /nfs/dbraw/zinc/93/95/91/556939591.db2.gz JYIPLLSJUOQTDN-WAUWHALJSA-O 1 0 432.931 3.973 40 0 IHABRO Cc1ccc(/C=[N+]2\NC(=O)[C@@H](NC(=O)c3ccc(Cl)cc3)[C@H]2c2ccc(C)cc2)cc1 ZINC000409073828 556946735 /nfs/dbraw/zinc/94/67/35/556946735.db2.gz TZDSJLUCLQKCAP-LMOLPZMTSA-O 1 0 432.931 3.973 40 0 IHABRO Cc1cc(Nc2cnccn2)cc([C@@H]2CCCN(S(=O)(=O)c3ccc(F)cc3C)C2)[nH+]1 ZINC000072375008 556950129 /nfs/dbraw/zinc/95/01/29/556950129.db2.gz YGRDACHDDSOGFF-QGZVFWFLSA-N 1 0 441.532 3.939 40 0 IHABRO CCOC(=O)[C@@]1(Cc2cc(-c3ccc(F)cc3)no2)CCC[N@H+](Cc2cnn(C)c2C)C1 ZINC000072394037 556965272 /nfs/dbraw/zinc/96/52/72/556965272.db2.gz VJRISNSJNVFZQA-XMMPIXPASA-N 1 0 440.519 3.911 40 0 IHABRO COc1cccc(OC)c1C[N@@H+]1CCC[C@H]([C@H](NC(=O)c2ccccn2)c2ccccn2)C1 ZINC000072398638 556970185 /nfs/dbraw/zinc/97/01/85/556970185.db2.gz DIMAJWSELOWJCI-DFBJGRDBSA-N 1 0 446.551 3.877 40 0 IHABRO CC(C)C(=O)N1CCC(c2nc([C@@H]3CCC[N@H+](Cc4ccc(F)cc4)C3)cc(=O)[nH]2)CC1 ZINC000072399210 556971758 /nfs/dbraw/zinc/97/17/58/556971758.db2.gz OBNBZOKNHGNGCS-HXUWFJFHSA-N 1 0 440.563 3.651 40 0 IHABRO CN(C)C(=O)c1sc2ncccc2c1[C@H]1CC[C@H](CNC(=O)C[NH+]2CCCCC2)CC1 ZINC000257230971 556984610 /nfs/dbraw/zinc/98/46/10/556984610.db2.gz GERRVRUHGZUEOQ-IYARVYRRSA-N 1 0 442.629 3.874 40 0 IHABRO COC(=O)c1cc(OC)c(OC)cc1NC(=O)c1ccc(C[N@@H+]2CCC[C@@H](C)C2)cc1 ZINC000020112648 556986966 /nfs/dbraw/zinc/98/69/66/556986966.db2.gz WRPRMFZQFVQGTI-MRXNPFEDSA-N 1 0 426.513 3.975 40 0 IHABRO CO[C@H]1CC[C@H](C(=O)N2CCCC[C@H]2c2nc3c(c(=O)[nH]2)CC[N@@H+](C2CCCC2)C3)CC1 ZINC000257342817 557008297 /nfs/dbraw/zinc/00/82/97/557008297.db2.gz ZQGJHGDYSLBEHP-JLMWRMLUSA-N 1 0 442.604 3.742 40 0 IHABRO Cc1noc(C)c1C(=O)NC[C@H]1CC[C@@H]2CN(C(=O)c3ccccc3)c3ccccc3C[N@H+]12 ZINC000585110137 557042861 /nfs/dbraw/zinc/04/28/61/557042861.db2.gz NMBWSBITNVBAJJ-FGZHOGPDSA-N 1 0 444.535 3.715 40 0 IHABRO O=C(NC[C@@H]1CC[C@H]2CN(C(=O)c3cccnc3)c3ccccc3C[N@H+]12)c1cccc(F)c1 ZINC000585110132 557043004 /nfs/dbraw/zinc/04/30/04/557043004.db2.gz MYYAQBIWSDULEG-GOTSBHOMSA-N 1 0 444.510 3.644 40 0 IHABRO CCCN1CCN(C(=O)C2CC[NH2+]CC2)C[C@H](Cc2ccccc2-c2ccccc2)C1=O ZINC000585172784 557135213 /nfs/dbraw/zinc/13/52/13/557135213.db2.gz VSPPQQLPBJOOBD-DEOSSOPVSA-N 1 0 433.596 3.593 40 0 IHABRO Cc1ccc(S(=O)(=O)Nc2ccc(C(=O)NCCC[NH+]3CCCC3)c(Cl)c2)cc1 ZINC000216250308 557141355 /nfs/dbraw/zinc/14/13/55/557141355.db2.gz WMQNFMDEKVAZSZ-UHFFFAOYSA-N 1 0 435.977 3.665 40 0 IHABRO CCc1ccc(NC(=O)N2CCC3(C[N@H+](CC(C)C)C[C@@]34CCN(C)C4=O)CC2)cc1 ZINC000096144225 557171814 /nfs/dbraw/zinc/17/18/14/557171814.db2.gz XHSFLEZZRCZFRJ-RUZDIDTESA-N 1 0 426.605 3.683 40 0 IHABRO CCc1ccc(C(=O)N2CCC3(C[N@@H+](CC(C)C)C[C@]34CCN(CC)C4=O)CC2)cc1 ZINC000096144320 557172035 /nfs/dbraw/zinc/17/20/35/557172035.db2.gz NAZDFGZSGJKCLQ-SANMLTNESA-N 1 0 425.617 3.682 40 0 IHABRO CCc1ccc(C(=O)N2CCC3(C[N@@H+](CC(C)C)C[C@@]34CCN(CC)C4=O)CC2)cc1 ZINC000096144319 557172066 /nfs/dbraw/zinc/17/20/66/557172066.db2.gz NAZDFGZSGJKCLQ-AREMUKBSSA-N 1 0 425.617 3.682 40 0 IHABRO CCN(CC[NH+](C)C)C(=O)c1cnc(-c2noc3cc(N4CCCCC4)ccc32)s1 ZINC000096154627 557178565 /nfs/dbraw/zinc/17/85/65/557178565.db2.gz RJSPKRADNIKODN-UHFFFAOYSA-N 1 0 427.574 3.965 40 0 IHABRO CCN1CC[C@@]2(C[N@H+](CC(C)C)CC23CCN(C(=O)c2cnc4ccccc4c2)CC3)C1=O ZINC000096262777 557190286 /nfs/dbraw/zinc/19/02/86/557190286.db2.gz HQFNCQJQRVVUOZ-HHHXNRCGSA-N 1 0 448.611 3.667 40 0 IHABRO CNC(=O)C1(CC2CC[NH2+]CC2)CCN(C(=O)C(C)(c2ccccc2)c2ccccc2)CC1 ZINC000585261749 557196407 /nfs/dbraw/zinc/19/64/07/557196407.db2.gz GAOBLSFXFIHXGO-UHFFFAOYSA-N 1 0 447.623 3.737 40 0 IHABRO Cc1ccc(S(=O)(=O)N(C)c2ccc(C(=O)NCCC[NH+]3CCCCCC3)cc2)cc1 ZINC000010111213 557204065 /nfs/dbraw/zinc/20/40/65/557204065.db2.gz YVBUIIZPQCYRHK-UHFFFAOYSA-N 1 0 443.613 3.816 40 0 IHABRO Cc1ccc(OCC2(O)CC[NH+](Cc3cccc(OCCn4cccn4)c3)CC2)c(C)c1 ZINC000585271529 557213238 /nfs/dbraw/zinc/21/32/38/557213238.db2.gz AJPBLKQWMGVILI-UHFFFAOYSA-N 1 0 435.568 3.985 40 0 IHABRO Cc1nccn1CCOc1cccc(C[NH+]2CCC(O)(COc3ccc(C)cc3)CC2)c1 ZINC000585274236 557218307 /nfs/dbraw/zinc/21/83/07/557218307.db2.gz XUQUQUSQQNFZLW-UHFFFAOYSA-N 1 0 435.568 3.985 40 0 IHABRO OC[C@H]1[C@H](O)C[C@@H]([NH2+]C2CCCCC2)[C@@H]1Cc1ccnc(-c2cccc(C(F)(F)F)c2)n1 ZINC000604382720 557237382 /nfs/dbraw/zinc/23/73/82/557237382.db2.gz ZUIWNJNBMHEDBR-GXRSIYKFSA-N 1 0 449.517 3.985 40 0 biogenic,in-vitro IHABRO CO[C@H]1CC[C@H](C(=O)NC2CC[NH+](Cc3cc(-c4ccccc4F)nn3C)CC2)CC1 ZINC000100156690 557244984 /nfs/dbraw/zinc/24/49/84/557244984.db2.gz LJCVTNNPCAXGQM-MSEWRSJXSA-N 1 0 428.552 3.512 40 0 IHABRO CCOc1ncc([C@]2(O)CC[C@@H]3C[N@H+](Cc4cccc(OC(C)C)c4)C[C@@H]32)c(OCC)n1 ZINC000057773891 557263273 /nfs/dbraw/zinc/26/32/73/557263273.db2.gz GDZNPJKSHQYXBX-RZTXVSJASA-N 1 0 441.572 3.791 40 0 IHABRO CCOc1ncc([C@]2(O)CC[C@H]3C[N@H+](Cc4cccc(OC(C)C)c4)C[C@@H]32)c(OCC)n1 ZINC000057773884 557263303 /nfs/dbraw/zinc/26/33/03/557263303.db2.gz GDZNPJKSHQYXBX-KIVTUJJHSA-N 1 0 441.572 3.791 40 0 IHABRO COCCC(=O)N[C@H](c1ccccn1)[C@H]1CCC[N@H+](Cc2ccc(OC)c(C)c2C)C1 ZINC000057774138 557264053 /nfs/dbraw/zinc/26/40/53/557264053.db2.gz VZBYVNVCVOECGM-OFVILXPXSA-N 1 0 425.573 3.813 40 0 IHABRO C[N@@H+](Cc1c2cccnc2n(CC(=O)NC2CC2)c1-c1ccco1)C[C@@H](O)c1ccccc1 ZINC000057774396 557264501 /nfs/dbraw/zinc/26/45/01/557264501.db2.gz XSLKOAGGHFJFQC-JOCHJYFZSA-N 1 0 444.535 3.740 40 0 IHABRO CNC(=O)c1sc2ncccc2c1[C@H]1CC[C@H](CNC(=O)CCC[NH+]2CCCC2)CC1 ZINC000100688383 557269849 /nfs/dbraw/zinc/26/98/49/557269849.db2.gz DBAMMVDWKNELGN-HDICACEKSA-N 1 0 442.629 3.922 40 0 IHABRO C[C@H]1CCC[N@H+](CCCNC(=O)c2cccc(S(=O)(=O)N(C)c3ccccc3F)c2)C1 ZINC000260565818 557292489 /nfs/dbraw/zinc/29/24/89/557292489.db2.gz VWFQOFUNEKONRT-SFHVURJKSA-N 1 0 447.576 3.503 40 0 IHABRO CC[C@@H](C)NC(=S)N(Cc1cc2cc(C)ccc2n2nnnc12)CC(C)(C)[NH2+]C(C)C ZINC000013119414 557296503 /nfs/dbraw/zinc/29/65/03/557296503.db2.gz BCTWPGWWAKCKBX-QGZVFWFLSA-N 1 0 441.649 3.838 40 0 IHABRO Cc1cccc(N(C)S(=O)(=O)c2cccc(C(=O)NCCC[NH+]3CCCCCC3)c2)c1 ZINC000224138265 557565438 /nfs/dbraw/zinc/56/54/38/557565438.db2.gz XDOVDYJTLXZOCK-UHFFFAOYSA-N 1 0 443.613 3.816 40 0 IHABRO CC[C@@H]1CCCC[N@@H+]1CCCNC(=O)CCCN(c1cccc(C)c1C)S(C)(=O)=O ZINC000225649131 557756607 /nfs/dbraw/zinc/75/66/07/557756607.db2.gz SQOPHEXCVUDCCK-OAQYLSRUSA-N 1 0 437.650 3.620 40 0 IHABRO CC[C@H]1CCCC[N@@H+]1CCCNS(=O)(=O)c1ccc2c(c1)sc(=O)n2C(C)C ZINC000225716222 557767757 /nfs/dbraw/zinc/76/77/57/557767757.db2.gz UYYAKRQGODBTNI-INIZCTEOSA-N 1 0 425.620 3.577 40 0 IHABRO COC(=O)CN1CN(c2ccccc2)C2(CC[NH+](Cc3cccc4ccccc43)CC2)C1=O ZINC000001549589 562922861 /nfs/dbraw/zinc/92/28/61/562922861.db2.gz AQMPIDSGLFVVPL-UHFFFAOYSA-N 1 0 443.547 3.654 40 0 IHABRO Cc1c(S(=O)(=O)N2CCC[C@H](c3cc(Nc4cccc(F)c4)cc(C)[nH+]3)C2)cnn1C ZINC000257208433 568668915 /nfs/dbraw/zinc/66/89/15/568668915.db2.gz BMDTVFVJJOQKCB-KRWDZBQOSA-N 1 0 443.548 3.883 40 0 IHABRO Cc1cc(Oc2ccccc2)nc(C2CCN(Cc3ccnc(N4CCOCC4)n3)CC2)n1 ZINC000257222027 568675302 /nfs/dbraw/zinc/67/53/02/568675302.db2.gz DROXAPBIBFSVSX-UHFFFAOYSA-N 1 0 446.555 3.584 40 0 IHABRO CCn1cc(S(=O)(=O)N2CC[C@H](c3cc(Nc4ccc(F)cc4)cc(C)[nH+]3)C2)c(C)n1 ZINC000257224583 568676319 /nfs/dbraw/zinc/67/63/19/568676319.db2.gz FCKOXJJFEBHTNQ-KRWDZBQOSA-N 1 0 443.548 3.976 40 0 IHABRO CC[NH+]1CCC(CC(=O)N2CCO[C@H](c3cccc(Cc4ccccc4F)n3)C2)CC1 ZINC000257232782 568680262 /nfs/dbraw/zinc/68/02/62/568680262.db2.gz GMJXNKNBLAIIGO-DEOSSOPVSA-N 1 0 425.548 3.833 40 0 IHABRO COc1ccc2c(c1)c(CN1CCO[C@H](c3cccc(-c4cnc(N)nc4)n3)C1)c(C)n2C ZINC000257238341 568683181 /nfs/dbraw/zinc/68/31/81/568683181.db2.gz HKNIKTOOGVXGLP-DEOSSOPVSA-N 1 0 444.539 3.503 40 0 IHABRO CNc1nc(C)c(C(=O)N2CCO[C@@H](c3cc(Nc4nc(C)cs4)cc(C)n3)C2)s1 ZINC000257242918 568684997 /nfs/dbraw/zinc/68/49/97/568684997.db2.gz IESLRTNHOTZKDJ-MRXNPFEDSA-N 1 0 444.586 3.919 40 0 IHABRO COc1cccc(C[N@@H+]2CC[C@H](c3cc4nc(C)c(CCC(=O)NC(C)C)c(C)n4n3)C2)c1 ZINC000257246297 568686589 /nfs/dbraw/zinc/68/65/89/568686589.db2.gz ITMMKNUNYVPAAG-NRFANRHFSA-N 1 0 449.599 3.801 40 0 IHABRO CCc1ccc(C[NH+]2CCC(c3nnc([C@@H]4CCCCN4S(=O)(=O)CC)o3)CC2)cc1 ZINC000257247350 568687273 /nfs/dbraw/zinc/68/72/73/568687273.db2.gz IYPCGYJYEDDURV-NRFANRHFSA-N 1 0 446.617 3.888 40 0 IHABRO O=C(C[N@H+]1CCC[C@]2(CN(c3ccc(F)cc3)C(=O)O2)CC1)N1CCCc2ccccc21 ZINC000257259876 568692962 /nfs/dbraw/zinc/69/29/62/568692962.db2.gz LAKJXFKTUVCXOK-RUZDIDTESA-N 1 0 437.515 3.986 40 0 IHABRO COc1cccc(Nc2cc(C)[nH+]c([C@H]3CCN(S(=O)(=O)c4c(C)noc4C)C3)c2)c1 ZINC000257267156 568696510 /nfs/dbraw/zinc/69/65/10/568696510.db2.gz MGEDTFDJSQNIOQ-KRWDZBQOSA-N 1 0 442.541 3.925 40 0 IHABRO Cc1noc(C)c1S(=O)(=O)N1CCC(c2cc(Nc3ccc(F)cn3)cc(C)[nH+]2)CC1 ZINC000257274428 568699687 /nfs/dbraw/zinc/69/96/87/568699687.db2.gz NLASSZKOQPFMOY-UHFFFAOYSA-N 1 0 445.520 3.841 40 0 IHABRO Cc1cc(C(F)F)n(CC(=O)N2[C@@H]3CCC[C@@H]4[NH2+][C@@H](C[C@@]43C)[C@@H]2Cc2ccccc2)n1 ZINC000257277976 568701147 /nfs/dbraw/zinc/70/11/47/568701147.db2.gz OAFKFXBGPRIWGV-FUSFTIQSSA-N 1 0 428.527 3.872 40 0 IHABRO COc1cccc([C@@H]2C[C@]3(C)NC(=O)CCCC[C@@H]3[N@@H+]2CC(=O)NC2CCCCC2)c1 ZINC000257314246 568717401 /nfs/dbraw/zinc/71/74/01/568717401.db2.gz UWACJCPMMBAIOR-HWBMXIPRSA-N 1 0 427.589 3.708 40 0 IHABRO Cc1cc(-c2cncnc2)cc([C@@H]2CN(C(=O)CC3CC(C)(C)[NH2+]C(C)(C)C3)CCO2)n1 ZINC000257337077 568727355 /nfs/dbraw/zinc/72/73/55/568727355.db2.gz YRGSKEPTCXYJFD-QFIPXVFZSA-N 1 0 437.588 3.694 40 0 IHABRO CC(C)n1nccc1[C@@H]1C[N@H+](Cc2ccoc2)C[C@]12CCCN(Cc1cccnc1)C2=O ZINC000306139344 568771251 /nfs/dbraw/zinc/77/12/51/568771251.db2.gz SUZGQITZZNJPKZ-WIOPSUGQSA-N 1 0 433.556 3.860 40 0 IHABRO O=C1N(Cc2ccccc2)CCO[C@@]12C[N@H+](Cc1cccc(F)c1)C[C@H]2c1cccnc1 ZINC000306143524 568773232 /nfs/dbraw/zinc/77/32/32/568773232.db2.gz YEPMFWPJJIPTDD-AZGAKELHSA-N 1 0 431.511 3.618 40 0 IHABRO Cc1ccc(Nc2cc(-c3ccccn3)nc(NCCC[NH+](C)C)n2)c(Br)c1 ZINC000328969987 568807954 /nfs/dbraw/zinc/80/79/54/568807954.db2.gz DIAJGBNSVJOSQD-UHFFFAOYSA-N 1 0 441.377 3.561 40 0 IHABRO Cc1c(Nc2cc(-c3ccccn3)nc(NCCC[NH+](C)C)n2)cccc1C(F)(F)F ZINC000329029264 568809588 /nfs/dbraw/zinc/80/95/88/568809588.db2.gz PYNCFMPPUNCFQG-UHFFFAOYSA-N 1 0 430.478 3.817 40 0 IHABRO COc1ncc([C@]2(O)CCC[C@@H]3C[N@H+](Cc4c(Cl)cccc4Cl)C[C@H]32)c(OC)n1 ZINC000247814671 569206247 /nfs/dbraw/zinc/20/62/47/569206247.db2.gz AOOHBQGNRSBNOQ-NZCGUCNHSA-N 1 0 438.355 3.920 40 0 IHABRO COc1ccc(C[N@@H+]2CCC[C@H]([C@H](NC(=O)[C@H]3CCCO3)c3ccccn3)C2)c(C)c1C ZINC000247913539 569206582 /nfs/dbraw/zinc/20/65/82/569206582.db2.gz VNYUVYKEONCXHA-GPUOULLFSA-N 1 0 437.584 3.956 40 0 IHABRO C[C@@H](C(=O)c1ccc(F)cc1)N1CCC(O)(C[N@@H+]2CCCC[C@H]2c2cccnc2)CC1 ZINC000253371730 569208496 /nfs/dbraw/zinc/20/84/96/569208496.db2.gz CDHKEHPWTKXFLB-CVDCTZTESA-N 1 0 425.548 3.846 40 0 IHABRO C[C@@H]1C[C@@H]1C(=O)N1CCC(c2cc3nc4c(c(=O)n3[n-]2)C[N@H+](C[C@@H]2CC=CCC2)CC4)CC1 ZINC000253590919 569208833 /nfs/dbraw/zinc/20/88/33/569208833.db2.gz HKGCNPDTZSDSCW-GGPKGHCWSA-N 1 0 449.599 3.511 40 0 IHABRO COC(=O)c1cc(NC(=O)C2CC[NH+](Cc3ccc(Cl)cc3)CC2)cc(C(=O)OC)c1 ZINC000009063445 569219999 /nfs/dbraw/zinc/21/99/99/569219999.db2.gz HDNLLYBUOLYXMY-UHFFFAOYSA-N 1 0 444.915 3.764 40 0 IHABRO O=C(C[N@@H+]1CCC[C@@H](c2cc(=O)n3c(n2)CCCCC3)C1)N1CCC[C@@H](c2ccccc2)C1 ZINC000019369942 569226666 /nfs/dbraw/zinc/22/66/66/569226666.db2.gz PUBIPHYXRHOIBJ-DHIUTWEWSA-N 1 0 448.611 3.555 40 0 IHABRO CC[N@H+](Cc1cnn(C)c1)[C@@H]1CCO[C@H](c2ccc(C(=O)Nc3nccs3)cc2)C1 ZINC000019712719 569235475 /nfs/dbraw/zinc/23/54/75/569235475.db2.gz RJBCWEXCPLDJBN-UXHICEINSA-N 1 0 425.558 3.871 40 0 IHABRO C[C@H]1CC[C@@H]2[N@H+](C1)C[C@H]1[C@@H]3C[C@H]4[C@@H](C[C@H](O)[C@H]5C[C@H](O)CC[C@]45C)[C@@H]3CC[C@@H]1[C@]2(C)O ZINC000070691889 569315416 /nfs/dbraw/zinc/31/54/16/569315416.db2.gz IUKLSMSEHKDIIP-QHGMWKTKSA-N 1 0 431.661 3.678 40 0 biogenic IHABRO COc1cc(C)ccc1C[N@@H+]1CCC[C@H]1c1nc(N(C)C)ncc1-c1ccc(C(N)=O)cc1 ZINC000019689778 569326492 /nfs/dbraw/zinc/32/64/92/569326492.db2.gz JQQHBIQYOYZUNJ-QFIPXVFZSA-N 1 0 445.567 3.963 40 0 IHABRO CC(C)(C)OC(=O)N[C@]1(C[NH3+])[C@@H](c2ccc(Cl)cc2)[C@@H]1S(=O)(=O)c1ccccc1 ZINC000218634008 569458927 /nfs/dbraw/zinc/45/89/27/569458927.db2.gz OFWVXHUKENCCBU-BBTUJRGHSA-N 1 0 436.961 3.502 40 0 IHABRO CCC[C@@](C)(O)[C@@H]1C[C@]23C=C[C@]1(OC)[C@@]1(C)Oc4c5c(ccc4O)C[C@H]2[N@@H+](C)CC[C@]513 ZINC000096316388 291366688 /nfs/dbraw/zinc/36/66/88/291366688.db2.gz GGSNWFNWEAZKML-CXBBVPDISA-N 1 0 425.569 3.554 40 0 biogenic,in-vitro IHABRO CN1CCN(c2ccc(-c3noc([C@@H]4CCC[N@@H+]4CCCc4ccccc4)n3)cn2)CC1 ZINC000049155119 291368337 /nfs/dbraw/zinc/36/83/37/291368337.db2.gz KZWLLKLUNUUFAO-QFIPXVFZSA-N 1 0 432.572 3.653 40 0 biogenic,in-vitro IHABRO c1nc2n(c1-c1ccc3c(c1)OCCO3)C[C@H](C[NH2+]Cc1cnc3ccccc3c1)OC2 ZINC000096296444 291377210 /nfs/dbraw/zinc/37/72/10/291377210.db2.gz MLYUPJHFCWARPR-FQEVSTJZSA-N 1 0 428.492 3.558 40 0 biogenic,in-vitro IHABRO CC(C)[NH+](Cc1ccc(C(=O)N2CCC3(CC2)NC(=O)c2ccccc2O3)o1)C(C)C ZINC000012183585 519654127 /nfs/dbraw/zinc/65/41/27/519654127.db2.gz NFVJDMYIVUSEMS-UHFFFAOYSA-N 1 0 425.529 3.653 40 0 IHABRO CC[NH+]1CCN(CCCNC(=O)c2cc3sccc3n2Cc2ccc(F)cc2)CC1 ZINC000022586314 521681113 /nfs/dbraw/zinc/68/11/13/521681113.db2.gz XTNZGMOLPACYLW-UHFFFAOYSA-N 1 0 428.577 3.648 40 0 IHABRO Cc1nn(Cc2ccccc2)c(C)c1C[N@@H+]1CCc2nc(N3CCCCCC3)[nH]c(=O)c2C1 ZINC000012183138 526293387 /nfs/dbraw/zinc/29/33/87/526293387.db2.gz OKLVHHVKERGQDA-UHFFFAOYSA-N 1 0 446.599 3.570 40 0 IHABRO c1ccc2c(c1)nnn2[C@H]([C@@H](n1nnc2ccccc21)[NH+]1CCCCC1)N1CCCCC1 ZINC000022035538 526516078 /nfs/dbraw/zinc/51/60/78/526516078.db2.gz SQABCDAIPVEETJ-DNQXCXABSA-N 1 0 430.560 3.845 40 0 IHABRO O[C@@H](COc1ccc2c(c1)OCO2)CN1CC[NH+](C(c2ccccc2)c2ccccc2)CC1 ZINC000022796726 527660792 /nfs/dbraw/zinc/66/07/92/527660792.db2.gz FJBCZMFEXMPRHS-HSZRJFAPSA-N 1 0 446.547 3.562 40 0 IHABRO COc1ccccc1N(C[C@@H](O)C[NH+]1[C@@H](C)CCC[C@@H]1C)S(=O)(=O)c1ccccc1 ZINC000008754140 556210556 /nfs/dbraw/zinc/21/05/56/556210556.db2.gz KEEHFUFQYWCYRH-UFYCRDLUSA-N 1 0 432.586 3.514 40 0 IHABRO Cc1cc(C(=O)Nc2ccc(N3CC[NH+](C)CC3)cc2)c2cnn(-c3ccccc3F)c2n1 ZINC000036616256 556516179 /nfs/dbraw/zinc/51/61/79/556516179.db2.gz CRCPRBGLZPXLKH-UHFFFAOYSA-N 1 0 444.514 3.872 40 0 IHABRO COc1ccc(S(=O)(=O)NCc2ccccc2C[NH+]2CCCC2)cc1Br ZINC000031075358 556519193 /nfs/dbraw/zinc/51/91/93/556519193.db2.gz JGXJYRCGXDRVJH-UHFFFAOYSA-N 1 0 439.375 3.532 40 0 IHABRO CC[NH+]1CCN(c2ccc(NC(=S)NC(=O)c3ccc(OC)c(Cl)c3)cc2)CC1 ZINC000032125413 556534941 /nfs/dbraw/zinc/53/49/41/556534941.db2.gz PXOWCVOICDUBIW-UHFFFAOYSA-N 1 0 432.977 3.617 40 0 IHABRO Cc1nnc(SCc2cc(=O)[nH]c(NC(=[NH2+])Nc3ccccc3C(F)(F)F)n2)s1 ZINC000013634118 556540189 /nfs/dbraw/zinc/54/01/89/556540189.db2.gz YTSLMSFEXCHPLS-UHFFFAOYSA-N 1 0 441.464 3.700 40 0 IHABRO O=C(CCCN1c2cccc3cccc(c23)S1(=O)=O)NCCC[NH+]1CCCCCC1 ZINC000013669416 556550100 /nfs/dbraw/zinc/55/01/00/556550100.db2.gz VAPRPKDUWFMEEH-UHFFFAOYSA-N 1 0 429.586 3.511 40 0 IHABRO COc1ccc(-c2ncc(C[NH+]3CCC(NC(C)=O)(c4ccc(F)cc4)CC3)cn2)cc1 ZINC000019021172 556693975 /nfs/dbraw/zinc/69/39/75/556693975.db2.gz WXEDXILTYQLSQI-UHFFFAOYSA-N 1 0 434.515 3.919 40 0 IHABRO C[C@@H](C(=O)N1CCC([C@@H]2C[C@H](C(F)F)n3nc(C(C)(C)C)cc3N2)CC1)[NH+]1CCCC1 ZINC000019077891 556695107 /nfs/dbraw/zinc/69/51/07/556695107.db2.gz BJRXHDWKZORMAW-RYQLBKOJSA-N 1 0 437.579 3.894 40 0 IHABRO Cc1ccc(CC(=O)N2CCC[C@@H]2c2nc3c(c(=O)[nH]2)C[N@H+](C2CCC(C)CC2)CC3)cc1 ZINC000019209597 556708378 /nfs/dbraw/zinc/70/83/78/556708378.db2.gz DUMZLSQGVWZUHX-NFDBJIOVSA-N 1 0 448.611 3.921 40 0 IHABRO Cc1ccc2c(c1)C(=O)CC1(CCN(C(=O)C3CC[NH+](Cc4ccccn4)CC3)CC1)O2 ZINC000019218134 556713086 /nfs/dbraw/zinc/71/30/86/556713086.db2.gz ZPISIOJLCKNNQD-UHFFFAOYSA-N 1 0 433.552 3.629 40 0 IHABRO Cc1c2cc(C)ccc2oc1C(=O)N1CCC[C@@H](c2cc(=O)[nH]c(C3CC[NH+](C)CC3)n2)C1 ZINC000019220380 556715057 /nfs/dbraw/zinc/71/50/57/556715057.db2.gz BNFJNTSXNRAMJA-LJQANCHMSA-N 1 0 448.567 3.962 40 0 IHABRO C[N@@H+](Cc1ccc(OCCCN2CCCC2=O)cc1)C[C@H](O)Cn1ccc2ccccc21 ZINC000257310623 556718557 /nfs/dbraw/zinc/71/85/57/556718557.db2.gz UFXJRZRMRKJFRY-QHCPKHFHSA-N 1 0 435.568 3.526 40 0 IHABRO Cc1ccsc1C[N@@H+]1CCc2nc([C@H]3CCCN3C(=O)C3CCCCC3)[nH]c(=O)c2C1 ZINC000019238670 556723907 /nfs/dbraw/zinc/72/39/07/556723907.db2.gz XYQPQAOGDURNBX-HXUWFJFHSA-N 1 0 440.613 3.942 40 0 IHABRO Cc1nc(C[C@@H]([NH2+]Cc2ccc(N3CCCC3=O)cc2)c2ccc(Cl)cc2)cc(=O)[nH]1 ZINC000019285337 556727261 /nfs/dbraw/zinc/72/72/61/556727261.db2.gz ZYZZEMOZXWZURB-JOCHJYFZSA-N 1 0 436.943 3.932 40 0 IHABRO O[C@H](C[NH+]1CCC2(CC1)C[C@@H](O)c1cc(Cl)ccc1O2)c1ccc2c(c1)OCCCO2 ZINC000019345572 556742647 /nfs/dbraw/zinc/74/26/47/556742647.db2.gz LVSJIPRAZOCYOB-WOJBJXKFSA-N 1 0 445.943 3.885 40 0 IHABRO O=C(CCc1ccccc1)N1CCCC[C@H]1c1nc2c(c(=O)[nH]1)CC[N@@H+](C1CCCC1)C2 ZINC000019370786 556748070 /nfs/dbraw/zinc/74/80/70/556748070.db2.gz QUQCDIVNUVBTEX-QHCPKHFHSA-N 1 0 434.584 3.757 40 0 IHABRO O=C(COc1ccccc1)N1CCCC[C@@H]1c1nc2c(c(=O)[nH]1)CC[N@@H+](C1CCCC1)C2 ZINC000019373454 556750475 /nfs/dbraw/zinc/75/04/75/556750475.db2.gz LYJSQPQAPAHHFP-JOCHJYFZSA-N 1 0 436.556 3.616 40 0 IHABRO O=C(NCc1cccnc1)c1cc(C2CC[NH+](Cc3ccnc4ccccc34)CC2)no1 ZINC000019376070 556751827 /nfs/dbraw/zinc/75/18/27/556751827.db2.gz DQTSTVZXDMYFQS-UHFFFAOYSA-N 1 0 427.508 3.927 40 0 IHABRO CCN(CC[NH+](C)C)c1nc(-c2ccccn2)nc2c1CN(Cc1ccc(F)cc1)CC2 ZINC000019526588 556784979 /nfs/dbraw/zinc/78/49/79/556784979.db2.gz JBMYXBIPHBGUIV-UHFFFAOYSA-N 1 0 434.563 3.624 40 0 IHABRO COc1ccc2c(c1)[nH]cc2[C@@H](O)C[NH+]1CCC2(CC1)C[C@H](O)c1cc(OC)ccc1O2 ZINC000019562183 556803551 /nfs/dbraw/zinc/80/35/51/556803551.db2.gz AXJSHCAYUXIJLL-GOTSBHOMSA-N 1 0 438.524 3.569 40 0 IHABRO COc1c(C[N@@H+]2CCC[C@@](Cc3ccc(-c4ccccc4)cc3)(C(N)=O)C2)c(C)nn1C ZINC000019577949 556815505 /nfs/dbraw/zinc/81/55/05/556815505.db2.gz WONMOBFJAGAMQU-SANMLTNESA-N 1 0 432.568 3.714 40 0 IHABRO C[NH+]1CCC(c2nc([C@@H]3CCCN(C(=O)c4cccc5ncccc54)C3)cc(=O)[nH]2)CC1 ZINC000019588210 556824002 /nfs/dbraw/zinc/82/40/02/556824002.db2.gz QTYPRCQZISCZQM-GOSISDBHSA-N 1 0 431.540 3.559 40 0 IHABRO COc1ccc2cc(CN(CCC[NH+](C)C)C(=S)Nc3ccc(C)cc3)c(=O)[nH]c2c1 ZINC000006245250 556830854 /nfs/dbraw/zinc/83/08/54/556830854.db2.gz KOVFQEABIBELTH-UHFFFAOYSA-N 1 0 438.597 3.996 40 0 IHABRO Cc1cc(C)c2cc(CN(CCC[NH+](C)C)C(=S)NCc3ccccc3)c(=O)[nH]c2c1 ZINC000006301280 556832173 /nfs/dbraw/zinc/83/21/73/556832173.db2.gz AXGPAKQCBGOPEJ-UHFFFAOYSA-N 1 0 436.625 3.973 40 0 IHABRO CC1CC[NH+](CC(=O)N2CCC[C@@H](c3nc(N(C)C)ncc3-c3ccccc3F)C2)CC1 ZINC000019694005 556848921 /nfs/dbraw/zinc/84/89/21/556848921.db2.gz YLMHMKMXPDLZBR-LJQANCHMSA-N 1 0 439.579 3.787 40 0 IHABRO CN(C)c1ncc(-c2ccc(N)nc2)c(C2CC[NH+](CCOc3ccc(F)cc3)CC2)n1 ZINC000019694870 556851095 /nfs/dbraw/zinc/85/10/95/556851095.db2.gz DQRDSBYNQXKEST-UHFFFAOYSA-N 1 0 436.535 3.584 40 0 IHABRO Cc1ccccc1OCCNC(=O)c1ccc([C@@H]2CCC[N@H+](Cc3ccccn3)C2)nc1 ZINC000019706058 556863886 /nfs/dbraw/zinc/86/38/86/556863886.db2.gz SAGXRYBDZRUJKS-JOCHJYFZSA-N 1 0 430.552 3.973 40 0 IHABRO Cc1ccccc1OCCNC(=O)c1ccc([C@H]2CCC[N@H+](Cc3ccccn3)C2)nc1 ZINC000019706059 556863995 /nfs/dbraw/zinc/86/39/95/556863995.db2.gz SAGXRYBDZRUJKS-QFIPXVFZSA-N 1 0 430.552 3.973 40 0 IHABRO CNc1nc([C@H]2CCC[NH2+]C2)nc2c1CCN(C(=O)C1(Oc3ccccc3)CCCCC1)C2 ZINC000019708540 556869577 /nfs/dbraw/zinc/86/95/77/556869577.db2.gz RZECVEHSIDKPGE-IBGZPJMESA-N 1 0 449.599 3.652 40 0 IHABRO CNc1nc(C2CC[NH+](C)CC2)nc2c1CCN(C(=O)CCCc1ccc(F)c(C)c1)C2 ZINC000019710691 556874370 /nfs/dbraw/zinc/87/43/70/556874370.db2.gz RYOKOLWTYMGMLE-UHFFFAOYSA-N 1 0 439.579 3.683 40 0 IHABRO Cc1nc([C@H]2CCC[N@@H+](C3CCOCC3)C2)nc2c1CCC(=O)N2Cc1ccc(F)cc1 ZINC000019741347 556883356 /nfs/dbraw/zinc/88/33/56/556883356.db2.gz NCISMQHFZDIXAY-IBGZPJMESA-N 1 0 438.547 3.762 40 0 IHABRO Cc1nc([C@@H]2CCCN2C(=O)C[NH+]2CCC(C)CC2)ncc1C(=O)Nc1ccc(F)cc1 ZINC000019755062 556898316 /nfs/dbraw/zinc/89/83/16/556898316.db2.gz XGGSULWFQGKYAE-NRFANRHFSA-N 1 0 439.535 3.572 40 0 IHABRO COc1cccc(CNC(=O)c2cnc([C@@H]3CC[N@H+](Cc4ccc(F)cc4)C3)nc2C)c1 ZINC000019758233 556901787 /nfs/dbraw/zinc/90/17/87/556901787.db2.gz PRVFZJPBWJZQMN-HXUWFJFHSA-N 1 0 434.515 3.852 40 0 IHABRO CC(C)c1ncc(C[N@@H+]2CC[C@H](c3cc(C(=O)N4CCOCC4)c4ccccc4n3)C2)cn1 ZINC000019761905 556905587 /nfs/dbraw/zinc/90/55/87/556905587.db2.gz BQPHPTPERUYUHA-FQEVSTJZSA-N 1 0 445.567 3.610 40 0 IHABRO Cn1cc(C[N@@H+]2CCC[C@H]([C@H](NC(=O)[C@@H]3CCCO3)c3ccccn3)C2)c2ccccc21 ZINC000072330578 556906541 /nfs/dbraw/zinc/90/65/41/556906541.db2.gz BJNYRELVDANSQB-LQGLAIQGSA-N 1 0 432.568 3.822 40 0 IHABRO Cc1nc([C@H]2CCCN2C(=O)C[NH+]2CCCCCC2)ncc1C(=O)Nc1ccc(F)cc1 ZINC000072345378 556916947 /nfs/dbraw/zinc/91/69/47/556916947.db2.gz IWGVZEADTLJPFI-OAQYLSRUSA-N 1 0 439.535 3.716 40 0 IHABRO C[NH+]1CCC(C(=O)N2CCC[C@@H](c3nc(N)ncc3-c3ccc(C(F)(F)F)cc3)C2)CC1 ZINC000072346259 556917711 /nfs/dbraw/zinc/91/77/11/556917711.db2.gz WWIZXGILYBVWCX-QGZVFWFLSA-N 1 0 447.505 3.792 40 0 IHABRO COc1ccc([C@@H]2[C@@H](NC(=O)c3ccc(C)cc3)C(=O)N/[N+]2=C\c2ccc(Cl)cc2)cc1 ZINC000409057312 556934603 /nfs/dbraw/zinc/93/46/03/556934603.db2.gz JRGROZKRZOXDKF-VNGKGULCSA-O 1 0 448.930 3.673 40 0 IHABRO CCOc1ccc(/C=[N+]2\NC(=O)[C@H](NC(=O)c3cccc(C)c3)[C@H]2c2ccc(C)cc2)cc1 ZINC000409058023 556934955 /nfs/dbraw/zinc/93/49/55/556934955.db2.gz RPTRZUCJEXACFA-DLPRSZHDSA-O 1 0 442.539 3.718 40 0 IHABRO CC(C)c1ccc(/C=[N+]2\NC(=O)[C@@H](NC(=O)c3ccc(F)cc3)[C@H]2c2ccccc2)cc1 ZINC000409058817 556935909 /nfs/dbraw/zinc/93/59/09/556935909.db2.gz LJMYQGFEORIDKY-OCZZZQCFSA-O 1 0 430.503 3.965 40 0 IHABRO COc1ccccc1/C=[N+]1\NC(=O)[C@@H](NC(=O)c2ccc(C)cc2)[C@@H]1c1ccc(Cl)cc1 ZINC000409059048 556936395 /nfs/dbraw/zinc/93/63/95/556936395.db2.gz QQLKESJOFZBTMK-WAUWHALJSA-O 1 0 448.930 3.673 40 0 IHABRO Cc1ccc(/C=[N+]2\NC(=O)[C@@H](NC(=O)c3cccc(C)c3)[C@@H]2c2ccc(Cl)cc2)cc1 ZINC000409064251 556940911 /nfs/dbraw/zinc/94/09/11/556940911.db2.gz BUULJJIFMJFRJN-WAUWHALJSA-O 1 0 432.931 3.973 40 0 IHABRO CN(C)c1ncc(-c2cccc(Cl)c2)c([C@H]2CCC[N@H+](CC(=O)N3CCCC3)C2)n1 ZINC000072376650 556955385 /nfs/dbraw/zinc/95/53/85/556955385.db2.gz FYLRUSQOLGPRIM-SFHVURJKSA-N 1 0 427.980 3.665 40 0 IHABRO COc1cc(C[N@@H+]2CCC[C@@H]([C@H](NC(=O)C(C)(C)C)c3ccccn3)C2)cc2c1OCO2 ZINC000072398608 556970294 /nfs/dbraw/zinc/97/02/94/556970294.db2.gz ZSDHGEOVOSZXSC-GCJKJVERSA-N 1 0 439.556 3.935 40 0 IHABRO O=C(CNC(=O)c1ccccc1)N1CCC[C@@]12CCC[N@@H+](Cc1cc(F)ccc1F)CC2 ZINC000585100040 557033725 /nfs/dbraw/zinc/03/37/25/557033725.db2.gz CXMCQGWVCYVJCZ-RUZDIDTESA-N 1 0 441.522 3.742 40 0 IHABRO O=C(NC[C@H]1CC[C@@H]2CN(C(=O)c3cccnc3)c3ccccc3C[N@H+]12)c1ccsc1 ZINC000585110081 557042573 /nfs/dbraw/zinc/04/25/73/557042573.db2.gz HBHIWNDLKZGPPR-NHCUHLMSSA-N 1 0 432.549 3.567 40 0 IHABRO c1ccc2c(c1)nnn2[C@H]([C@H](n1nnc2ccccc21)N1CCCCC1)[NH+]1CCCCC1 ZINC000022937488 557053390 /nfs/dbraw/zinc/05/33/90/557053390.db2.gz SQABCDAIPVEETJ-PSWAGMNNSA-N 1 0 430.560 3.845 40 0 IHABRO CC(C)C[C@H](NC(=O)[C@H]([NH2+][C@H](CO)c1ccccc1)C(C)C)C(=O)Nc1ccccc1 ZINC000644163785 557093587 /nfs/dbraw/zinc/09/35/87/557093587.db2.gz ZQVWSJFZTHUZSC-YTFSRNRJSA-N 1 0 425.573 3.504 40 0 IHABRO C[NH+]1CCN(c2ccc(NC(=S)NC(=O)COc3ccc(C(C)(C)C)cc3)cc2)CC1 ZINC000005944445 557144615 /nfs/dbraw/zinc/14/46/15/557144615.db2.gz PWGGEZJFKKXWSD-UHFFFAOYSA-N 1 0 440.613 3.628 40 0 IHABRO CC[NH+](CC)CCN(Cc1cc2c(C)cc(C)cc2[nH]c1=O)C(=S)NCc1ccco1 ZINC000006193266 557148071 /nfs/dbraw/zinc/14/80/71/557148071.db2.gz OCGJUYAXIOPSKO-UHFFFAOYSA-N 1 0 440.613 3.956 40 0 IHABRO Cc1c(C)n(C[C@@H](O)C[N@@H+](C)Cc2ccc(OCCN3CCCC3=O)cc2)c2ccccc12 ZINC000585270557 557150773 /nfs/dbraw/zinc/15/07/73/557150773.db2.gz MLLVJLLOYGPLJY-QHCPKHFHSA-N 1 0 449.595 3.752 40 0 IHABRO COC(=O)c1ccc(N2CC[NH+](C)CC2)c(NC(=O)c2cc3ccccc3cc2OC)c1 ZINC000021595275 557154663 /nfs/dbraw/zinc/15/46/63/557154663.db2.gz VSRAJWCTWQNPOM-UHFFFAOYSA-N 1 0 433.508 3.639 40 0 IHABRO C[C@@H]1CC[C@@H]2[N@H+](C1)C[C@H]1[C@@H]3C[C@@H]4[C@@H](C[C@H](O)[C@H]5C[C@@H](O)CC[C@]45C)[C@H]3CC[C@@H]1[C@]2(C)O ZINC000247643471 557163057 /nfs/dbraw/zinc/16/30/57/557163057.db2.gz IUKLSMSEHKDIIP-NLSMEHSCSA-N 1 0 431.661 3.678 40 0 IHABRO Cc1ccc(C[NH+]2CCC3(CC2)COc2ccccc2S(=O)(=O)N(CC(C)C)C3)o1 ZINC000096037155 557164083 /nfs/dbraw/zinc/16/40/83/557164083.db2.gz GGWVTFSTIIYXPJ-UHFFFAOYSA-N 1 0 432.586 3.910 40 0 IHABRO C[NH+](C)CCNC(=O)C[C@@H]1CC2(CCN(C(=O)C3CCCCC3)CC2)c2ccccc21 ZINC000096242225 557185975 /nfs/dbraw/zinc/18/59/75/557185975.db2.gz DURQDRQOTNLQPP-OAQYLSRUSA-N 1 0 425.617 3.682 40 0 IHABRO O=S1(=O)c2ccccc2OCC2(CC[NH+](CCc3ccccc3)CC2)CN1CC1CC1 ZINC000096263540 557191395 /nfs/dbraw/zinc/19/13/95/557191395.db2.gz XOFSMJNAGTWQAN-UHFFFAOYSA-N 1 0 440.609 3.805 40 0 IHABRO C[N@H+](CCc1ccccc1)[C@@H]1[C@@H](O)[C@H](Oc2ccccc2)C[C@H]1NC(=O)OC(C)(C)C ZINC000585262260 557201586 /nfs/dbraw/zinc/20/15/86/557201586.db2.gz BAGGTXOVEUDTGE-LUKWVAJMSA-N 1 0 426.557 3.635 40 0 IHABRO CC[NH+](CC)CCNc1nc(-c2ccncc2)nc2c1CCN(Cc1ccc(OC)cc1)C2 ZINC000057743639 557258206 /nfs/dbraw/zinc/25/82/06/557258206.db2.gz OJBFGAGWGKSYMQ-UHFFFAOYSA-N 1 0 446.599 3.859 40 0 IHABRO CCOc1ncc([C@@]2(O)CC[C@H]3C[N@H+](Cc4cccc(OC(C)C)c4)C[C@@H]32)c(OCC)n1 ZINC000057773887 557263250 /nfs/dbraw/zinc/26/32/50/557263250.db2.gz GDZNPJKSHQYXBX-JTJYXVOQSA-N 1 0 441.572 3.791 40 0 IHABRO [NH3+][C@H](Cc1ccc(F)cc1)C(=O)NC[C@H]1CC[C@H](c2ccnc(Nc3ccccn3)n2)CC1 ZINC000100708847 557270790 /nfs/dbraw/zinc/27/07/90/557270790.db2.gz BBVQRJGUBKOXEV-SVFBPWRDSA-N 1 0 448.546 3.714 40 0 IHABRO Fc1ccccc1[C@@H](c1nnnn1Cc1ccccc1)N1CC[NH+](C2CCCCC2)CC1 ZINC000022929208 557277451 /nfs/dbraw/zinc/27/74/51/557277451.db2.gz APFJSBYZPQULQS-DEOSSOPVSA-N 1 0 434.563 3.900 40 0 IHABRO C[C@H]1C[C@H](C)C[NH+](CCCNC(=O)c2cccc(N(C)S(=O)(=O)c3ccccc3)c2)C1 ZINC000260566769 557293003 /nfs/dbraw/zinc/29/30/03/557293003.db2.gz XNCIXAYIAGDCQC-PMACEKPBSA-N 1 0 443.613 3.610 40 0 IHABRO CC(=O)N1CCC[C@H](c2ccccc2CC2(C(N)=O)CC[NH+](Cc3ccccc3)CC2)C1 ZINC000072372432 557388265 /nfs/dbraw/zinc/38/82/65/557388265.db2.gz ZGSXFGNBNZSOMR-DEOSSOPVSA-N 1 0 433.596 3.723 40 0 IHABRO CCCN1C(=S)N[C@@H](c2ccccn2)[C@@H]1c1cc(C)n(CCC[NH+]2CCOCC2)c1C ZINC000222868760 557396149 /nfs/dbraw/zinc/39/61/49/557396149.db2.gz HJJGRDBMQZTQLF-GOTSBHOMSA-N 1 0 441.645 3.605 40 0 IHABRO C[C@@H]1C[C@@H](C)C[NH+](CCCNC(=O)c2ccc(N(C)S(=O)(=O)c3cccs3)cc2)C1 ZINC000224185764 557572516 /nfs/dbraw/zinc/57/25/16/557572516.db2.gz WXBJQYCMVUZKJF-QZTJIDSGSA-N 1 0 449.642 3.671 40 0 IHABRO Cc1ccc(S(=O)(=O)N(C)c2ccc(C(=O)NCCC[NH+]3CCCCC3)cc2C)cc1 ZINC000224210913 557575716 /nfs/dbraw/zinc/57/57/16/557575716.db2.gz SMYGZBJCECIEQV-UHFFFAOYSA-N 1 0 443.613 3.734 40 0 IHABRO CC[C@@H](C(=O)NCc1cccc(C[NH+]2CCCCC2)c1)N(c1ccccc1)S(C)(=O)=O ZINC000224677135 557639902 /nfs/dbraw/zinc/63/99/02/557639902.db2.gz YWAKGQFBFBZSJF-QHCPKHFHSA-N 1 0 443.613 3.534 40 0 IHABRO CCN(c1ccc(C(=O)NCc2cccc(C[NH+]3CCCCC3)c2)cc1)S(=O)(=O)CC ZINC000224694312 557641239 /nfs/dbraw/zinc/64/12/39/557641239.db2.gz PSFXZWKPEJQYOV-UHFFFAOYSA-N 1 0 443.613 3.779 40 0 IHABRO COC(=O)c1cc(S(=O)(=O)NCc2cccc(C[NH+]3CCCCC3)c2)ccc1Cl ZINC000224697982 557641589 /nfs/dbraw/zinc/64/15/89/557641589.db2.gz RPKVRBKOIVKGCE-UHFFFAOYSA-N 1 0 436.961 3.591 40 0 IHABRO CCOC(=O)c1cccc(NC(=S)NCc2ccc(OC3CC[NH+](C)CC3)cc2)c1 ZINC000225773170 557775576 /nfs/dbraw/zinc/77/55/76/557775576.db2.gz VLJPVMSAABYMQO-UHFFFAOYSA-N 1 0 427.570 3.823 40 0 IHABRO O=C(C[C@@H]1CC[NH2+]C[C@@H]1Cc1cc(CSc2ccccc2)on1)NCc1cccnc1 ZINC000015673513 560230631 /nfs/dbraw/zinc/23/06/31/560230631.db2.gz RSQIYHNQIDDDAF-PMACEKPBSA-N 1 0 436.581 3.837 40 0 biogenic,in-vitro IHABRO COCCOc1cc(C[N@@H+]2CCC[C@](O)(COc3ccccc3F)CC2)ccc1OC ZINC000585269998 568616819 /nfs/dbraw/zinc/61/68/19/568616819.db2.gz AESWWJSSUMPXSV-XMMPIXPASA-N 1 0 433.520 3.656 40 0 IHABRO OC1(COc2ccccc2F)CC[NH+](Cc2cccc(OCCCn3cccn3)c2)CC1 ZINC000585274627 568618332 /nfs/dbraw/zinc/61/83/32/568618332.db2.gz XTTRXIFWXMFNJF-UHFFFAOYSA-N 1 0 439.531 3.897 40 0 IHABRO COCCC(=O)N[C@@H]1C(C)(C)[C@@H]2C[C@@H]3[C@@H](c4ccc(OC)c(C[NH+](C)C)c4)OCC[C@]13C2 ZINC000257209003 568669111 /nfs/dbraw/zinc/66/91/11/568669111.db2.gz BOOBJLMQCFQMHQ-SYTWWSQSSA-N 1 0 444.616 3.792 40 0 IHABRO Cc1cccc(C[N@@H+]2CC[C@@H](c3nc(C)c(CC(=O)NCc4ccc(F)cc4)c(C)n3)C2)n1 ZINC000257211038 568670011 /nfs/dbraw/zinc/67/00/11/568670011.db2.gz BXHHTKRJXPTJEL-OAQYLSRUSA-N 1 0 447.558 3.784 40 0 IHABRO c1cc2c(C[C@@H]3COCC[N@@H+](Cc4ccccc4OCc4cccnc4)C3)nccn2c1 ZINC000257220974 568675028 /nfs/dbraw/zinc/67/50/28/568675028.db2.gz DNAQTAZDHKOTOO-QFIPXVFZSA-N 1 0 428.536 3.999 40 0 IHABRO COCCOc1ccc(C[N@@H+]2CCC[C@H](c3n[nH]cc3C(=O)N3CCCCCC3)C2)cc1 ZINC000257241228 568684390 /nfs/dbraw/zinc/68/43/90/568684390.db2.gz HXFKGXAJRHGRLT-NRFANRHFSA-N 1 0 440.588 3.831 40 0 IHABRO CCN(C(=O)c1c[nH]nc1C1CCN(C(=O)C[NH+]2CCCCCC2)CC1)c1ccccc1 ZINC000257242636 568684881 /nfs/dbraw/zinc/68/48/81/568684881.db2.gz IDKKPDWOOVHEEM-UHFFFAOYSA-N 1 0 437.588 3.658 40 0 IHABRO COCC(=O)N1CC[C@@H]2[C@H](C1)[C@@H](c1ccc(OC)cc1)C[N@@H+]2Cc1ccc2cc[nH]c2c1 ZINC000257282487 568703323 /nfs/dbraw/zinc/70/33/23/568703323.db2.gz OTXYPUFQPAJLMJ-VDKIKQQVSA-N 1 0 433.552 3.639 40 0 IHABRO C[C@@]12C[C@H]3[C@@H](Cc4ccccc4)[NH2+][C@@H]1CCC[C@@H]2N3C(=O)COc1ncnc2ccccc21 ZINC000257287845 568705497 /nfs/dbraw/zinc/70/54/97/568705497.db2.gz PRSVBTVCKUZXLN-KLWMKENUSA-N 1 0 442.563 3.751 40 0 IHABRO CCCn1c2ccc(NC(=O)C[N@H+]3C[C@H]4[C@@H](C3)CCC[C@@H]4Cc3cccnc3)cc2oc1=O ZINC000257290289 568706905 /nfs/dbraw/zinc/70/69/05/568706905.db2.gz QCHGSXWONSRQTC-KCZVDYSFSA-N 1 0 448.567 3.929 40 0 IHABRO COc1cccc(OC)c1C(=O)N1CCC(c2cc(Nc3ncccn3)cc(C)[nH+]2)CC1 ZINC000257327700 568723373 /nfs/dbraw/zinc/72/33/73/568723373.db2.gz XCHQITGDZFTRAG-UHFFFAOYSA-N 1 0 433.512 3.961 40 0 IHABRO COc1ccccc1-c1cccc([C@H]2CCC[N@H+](Cc3ccnc(N4CCOCC4)n3)C2)n1 ZINC000257328335 568723577 /nfs/dbraw/zinc/72/35/77/568723577.db2.gz XFEUPVMELONRDW-FQEVSTJZSA-N 1 0 445.567 3.763 40 0 IHABRO COc1ccccc1-c1cccc([C@@H]2CCC[N@H+](Cc3ccnc(N4CCOCC4)n3)C2)n1 ZINC000257328336 568723641 /nfs/dbraw/zinc/72/36/41/568723641.db2.gz XFEUPVMELONRDW-HXUWFJFHSA-N 1 0 445.567 3.763 40 0 IHABRO Cc1cc(-c2cncnc2)cc([C@H]2CN(C(=O)CC3CC(C)(C)[NH2+]C(C)(C)C3)CCO2)n1 ZINC000257337076 568727344 /nfs/dbraw/zinc/72/73/44/568727344.db2.gz YRGSKEPTCXYJFD-JOCHJYFZSA-N 1 0 437.588 3.694 40 0 IHABRO COc1cccc(Nc2cc(C)[nH+]c([C@@H]3CCCN(S(=O)(=O)N4CCCC4)C3)c2)c1 ZINC000257344184 568730202 /nfs/dbraw/zinc/73/02/02/568730202.db2.gz ZWCIYPLQUSPOHA-GOSISDBHSA-N 1 0 430.574 3.662 40 0 IHABRO CC(C)n1nccc1[C@@H]1C[N@H+](Cc2ccccn2)C[C@]12CCCN(Cc1ccccn1)C2=O ZINC000306124993 568763609 /nfs/dbraw/zinc/76/36/09/568763609.db2.gz CEBXKUOJKYZGMP-JYFHCDHNSA-N 1 0 444.583 3.662 40 0 IHABRO COc1ccc(-c2ccc3c([C@H]4C[N@H+](Cc5ccc(C)s5)CCN4C)nnn3c2)cn1 ZINC000306125005 568763818 /nfs/dbraw/zinc/76/38/18/568763818.db2.gz CEHBTMQCUBMMKP-OAQYLSRUSA-N 1 0 434.569 3.659 40 0 IHABRO Cc1ccc(C[N@@H+]2C[C@@H](c3cccnc3)[C@]3(C2)OCCN(Cc2ccsc2)C3=O)s1 ZINC000306127616 568764739 /nfs/dbraw/zinc/76/47/39/568764739.db2.gz GDOQMCWZXNDYTF-GMAHTHKFSA-N 1 0 439.606 3.910 40 0 IHABRO CC(C)n1nccc1[C@H]1C[N@@H+](C(c2ccccc2)c2ccccc2)C[C@@]12OCCN(C)C2=O ZINC000306131210 568766762 /nfs/dbraw/zinc/76/67/62/568766762.db2.gz JYPSHEJIKUOVIO-YIXXDRMTSA-N 1 0 444.579 3.880 40 0 IHABRO Cc1cccc(C[N@@H+]2C[C@H](c3cccnc3)[C@@]3(C2)OCCN(Cc2ccsc2)C3=O)c1 ZINC000306137104 568769854 /nfs/dbraw/zinc/76/98/54/568769854.db2.gz QLOMMCQCVOCDBE-ILBGXUMGSA-N 1 0 433.577 3.849 40 0 IHABRO C[NH+](C)CCCNc1nc(Nc2ccc(Br)cc2F)cc(-c2ccccc2)n1 ZINC000328958496 568807618 /nfs/dbraw/zinc/80/76/18/568807618.db2.gz APKYFDHNQZPQIM-UHFFFAOYSA-N 1 0 444.352 3.996 40 0 IHABRO Cc1ccc(Nc2cc(-c3cccnc3)nc(NCCC[NH+](C)C)n2)c(Br)c1 ZINC000329007242 568809113 /nfs/dbraw/zinc/80/91/13/568809113.db2.gz LJWCGVPBUSXHBT-UHFFFAOYSA-N 1 0 441.377 3.561 40 0 IHABRO C[NH+](C)CCNc1nc(Nc2ccc(Br)c(C(F)(F)F)c2)cc(C2CC2)n1 ZINC000329009720 568809287 /nfs/dbraw/zinc/80/92/87/568809287.db2.gz LXQCEXBFUSRXDU-UHFFFAOYSA-N 1 0 444.299 3.696 40 0 IHABRO C[NH+](C)CCNc1nc(Nc2ccc(C(F)(F)F)cc2Br)cc(C2CC2)n1 ZINC000329024878 568809708 /nfs/dbraw/zinc/80/97/08/568809708.db2.gz PCVIDLOFFXKDMT-UHFFFAOYSA-N 1 0 444.299 3.696 40 0 IHABRO O=S1(=O)CC[C@H](N(CC[NH2+]Cc2ccccc2Cl)Cc2ccccc2Cl)C1 ZINC000575420901 568862911 /nfs/dbraw/zinc/86/29/11/568862911.db2.gz KWZJJPYXUNQCFC-SFHVURJKSA-N 1 0 427.397 3.772 40 0 IHABRO COc1cc(OC)c(NC(=O)NCCNc2cc(N3CCCCC3)nc(C)[nH+]2)cc1Cl ZINC000224138968 568906447 /nfs/dbraw/zinc/90/64/47/568906447.db2.gz FTHOCXDZHYWNNC-UHFFFAOYSA-N 1 0 448.955 3.680 40 0 IHABRO C[C@@H]1CC[C@@H]2[N@H+](C1)C[C@H]1[C@@H]3C[C@H]4[C@@H](CC(=O)[C@H]5C[C@H](O)CC[C@@]45C)[C@@H]3CC[C@@H]1[C@]2(C)O ZINC000252460863 569184603 /nfs/dbraw/zinc/18/46/03/569184603.db2.gz IQDIERHFZVCNRZ-WWULXUTLSA-N 1 0 429.645 3.886 40 0 biogenic IHABRO C[C@@H]1Cc2cc(C[N@@H+]3CCC[C@H]([C@@H](NC(=O)[C@H]4CCCO4)c4ccccn4)C3)ccc2O1 ZINC000253594335 569208978 /nfs/dbraw/zinc/20/89/78/569208978.db2.gz YNDJUFYEHGEVFJ-ASPMUGLBSA-N 1 0 435.568 3.654 40 0 IHABRO COc1ccc(CNC(=O)C2CC[NH+](Cc3cccc(Cl)c3)CC2)c(OC)c1OC ZINC000009062644 569219578 /nfs/dbraw/zinc/21/95/78/569219578.db2.gz ZJIVBSXLUCMKNC-UHFFFAOYSA-N 1 0 432.948 3.894 40 0 IHABRO COCCNC(=O)c1ccccc1NC(=O)C1CC[NH+](Cc2ccccc2Cl)CC1 ZINC000009062640 569219669 /nfs/dbraw/zinc/21/96/69/569219669.db2.gz YNZAEOCTRZVVMG-UHFFFAOYSA-N 1 0 429.948 3.567 40 0 IHABRO O=C(NC[C@@H]1CCCO1)c1ccccc1NC(=O)C1CC[NH+](Cc2ccc(F)cc2)CC1 ZINC000009063638 569219973 /nfs/dbraw/zinc/21/99/73/569219973.db2.gz PTABOQHRTHHIAK-NRFANRHFSA-N 1 0 439.531 3.585 40 0 IHABRO [NH3+][C@H](C(=O)NCC1CCC(c2ccnc(Nc3ccc(F)cn3)n2)CC1)c1ccccc1 ZINC000072380016 569250159 /nfs/dbraw/zinc/25/01/59/569250159.db2.gz DCLRZWISRJFEIB-XWTGJVNOSA-N 1 0 434.519 3.844 40 0 IHABRO CN(C)c1ncc(-c2ccc(C(N)=O)cc2)c([C@H]2CCC[N@H+](CCc3ccccc3)C2)n1 ZINC000019694678 569326775 /nfs/dbraw/zinc/32/67/75/569326775.db2.gz HTXJXUUZVBPTHA-QFIPXVFZSA-N 1 0 429.568 3.731 40 0 IHABRO C[NH2+]Cc1cc(N(C)C)nc([C@H]2CCCN2C(=O)c2oc3ccc(Cl)cc3c2C)n1 ZINC000019760500 569328715 /nfs/dbraw/zinc/32/87/15/569328715.db2.gz PXQYKOJJBWPGRN-QGZVFWFLSA-N 1 0 427.936 3.947 40 0 IHABRO COc1ccc(C[N@@H+]2CC[C@@H](c3ncc(C(=O)NCc4cccc(OC)c4)c(C)n3)C2)cc1 ZINC000019758238 569328777 /nfs/dbraw/zinc/32/87/77/569328777.db2.gz GPIMXZJDMRITEF-OAQYLSRUSA-N 1 0 446.551 3.722 40 0 IHABRO Cc1cc(OC(F)(F)F)ccc1Nc1cc(-c2ccccn2)nc(NCC[NH+](C)C)n1 ZINC000328970342 569584017 /nfs/dbraw/zinc/58/40/17/569584017.db2.gz DJGFJGUFYBTKOG-UHFFFAOYSA-N 1 0 432.450 4.463 40 0 IHABRO COc1ccc(C(=O)NC[C@H]2C[C@@H]3CC[N@@H+]2C[C@@H]3c2cc(-c3ccccc3)nn2C)cc1 ZINC000008635324 291370871 /nfs/dbraw/zinc/37/08/71/291370871.db2.gz LJFVCKUNEMNYEF-XJUOHMSHSA-N 1 0 430.552 3.704 40 0 biogenic,in-vitro IHABRO O=C(Nc1ccc2n(c1=O)C[C@H]1C[C@@H]2C[N@@H+](CCCc2ccccc2)C1)c1ccncc1 ZINC000004236240 291375781 /nfs/dbraw/zinc/37/57/81/291375781.db2.gz HBEBBYRECYICRN-RBBKRZOGSA-N 1 0 428.536 3.548 40 0 biogenic,in-vitro IHABRO CC[NH+](CC)CCCNC(=S)N(Cc1cc2ccc(OC)cc2[nH]c1=O)C1CCCC1 ZINC000006193166 193889972 /nfs/dbraw/zinc/88/99/72/193889972.db2.gz PMGRAONASPQHHY-UHFFFAOYSA-N 1 0 444.645 3.888 40 0 IHABRO CC[NH+](CC)CCCNC(=S)N1CCN(c2nc(-c3ccc(F)cc3)cs2)CC1 ZINC000012877480 520621693 /nfs/dbraw/zinc/62/16/93/520621693.db2.gz FSKSDDYTVAGMMN-UHFFFAOYSA-N 1 0 435.638 3.678 40 0 IHABRO CC[NH+](CC)CCN(Cc1cc2cc3c(cc2[nH]c1=O)OCO3)C(=O)Nc1ccccc1 ZINC000012710746 520646706 /nfs/dbraw/zinc/64/67/06/520646706.db2.gz PRNHJVYATNYQCR-UHFFFAOYSA-N 1 0 436.512 3.633 40 0 IHABRO CN(Cc1cc(C[C@H]2C[NH2+]CC[C@H]2CC(=O)NCc2ccccc2)no1)c1ccccc1 ZINC000012482576 523171474 /nfs/dbraw/zinc/17/14/74/523171474.db2.gz SGUHBXBNTJEVNG-VXKWHMMOSA-N 1 0 432.568 3.786 40 0 biogenic,in-vitro IHABRO CN(Cc1cc(C[C@H]2C[NH2+]CC[C@H]2CC(=O)NCc2ccccc2)no1)Cc1ccccc1 ZINC000012482046 523171667 /nfs/dbraw/zinc/17/16/67/523171667.db2.gz YLBCCTGZAUWTCI-ZEQRLZLVSA-N 1 0 446.595 3.781 40 0 biogenic,in-vitro IHABRO COc1ccc2[nH]c(=O)c(CN(CC[NH+]3CCCC3)C(=O)Nc3ccc(F)cc3)cc2c1 ZINC000012707847 525476633 /nfs/dbraw/zinc/47/66/33/525476633.db2.gz DNXMMFWIJAWTHO-UHFFFAOYSA-N 1 0 438.503 3.806 40 0 IHABRO O=C(NCCC[NH+]1CCCCC1)c1ccc(NS(=O)(=O)c2ccccc2)cc1Cl ZINC000020454725 527664804 /nfs/dbraw/zinc/66/48/04/527664804.db2.gz ABLRVUINBJDBKK-UHFFFAOYSA-N 1 0 435.977 3.747 40 0 IHABRO COc1ccc(OC)c(NC(=O)[C@H]2C[C@H]3CCC[N@@H+]3[C@@]23c2cc(C)cc(C)c2NC3=O)c1 ZINC000008972286 556237605 /nfs/dbraw/zinc/23/76/05/556237605.db2.gz LLXSEQNQXCDXQL-JIZVJVNCSA-N 1 0 435.524 3.591 40 0 IHABRO Cc1ccc(Cl)c(OC[C@]2(O)CCC[N@H+](CC(=O)NCCc3ccccc3)CC2)c1 ZINC000257327127 556705198 /nfs/dbraw/zinc/70/51/98/556705198.db2.gz XABPTKXFCDGDED-DEOSSOPVSA-N 1 0 430.976 3.603 40 0 IHABRO COc1ccccc1CNC(=O)C[N@@H+]1CCC[C@](COc2ccc(C)cc2)(OC)CC1 ZINC000257237402 556710033 /nfs/dbraw/zinc/71/00/33/556710033.db2.gz HGGWGNYWOPFNMT-VWLOTQADSA-N 1 0 426.557 3.570 40 0 IHABRO CC(=O)N1CCCc2cc([C@@H](O)C[NH+]3CCN(c4cc(Cl)ccc4C)CC3)ccc21 ZINC000019214578 556711272 /nfs/dbraw/zinc/71/12/72/556711272.db2.gz QLSHZVLBWSRHBV-DEOSSOPVSA-N 1 0 427.976 3.803 40 0 IHABRO C[N@@H+](Cc1ccc(OCCF)cc1)C[C@@H](O)Cn1c2ccccc2nc1C(F)(F)F ZINC000257296290 556716721 /nfs/dbraw/zinc/71/67/21/556716721.db2.gz RCBSJURUGAFUIU-MRXNPFEDSA-N 1 0 425.426 3.896 40 0 IHABRO Cc1ccsc1C[N@@H+]1CCc2nc([C@H]3CCCN3C(=O)C3CCCC3)[nH]c(=O)c2C1 ZINC000019238668 556723722 /nfs/dbraw/zinc/72/37/22/556723722.db2.gz JOZLCNPDHCOIMW-LJQANCHMSA-N 1 0 426.586 3.552 40 0 IHABRO COc1cc(C[N@H+]2C[C@H]3CCC[C@@H](C2)C3(O)c2nccn2C)ccc1OC1CCCC1 ZINC000019291376 556731467 /nfs/dbraw/zinc/73/14/67/556731467.db2.gz GXDDUQLLUBJEHR-WPUZRXDDSA-N 1 0 425.573 3.870 40 0 IHABRO CCOc1ccc2[nH]c(=O)c(CN(CC[NH+](C)C)C(=S)Nc3cccc(C)c3)cc2c1 ZINC000000884951 556734903 /nfs/dbraw/zinc/73/49/03/556734903.db2.gz JIHDHTXLFYFEKJ-UHFFFAOYSA-N 1 0 438.597 3.996 40 0 IHABRO O=C(C[N@H+]1CC[C@H]2[C@@H](C1)[C@H](c1ccc(F)cc1)CN2C(=O)c1ccccc1)NC1CCCC1 ZINC000019368992 556746935 /nfs/dbraw/zinc/74/69/35/556746935.db2.gz YBAIWFWJAIKNOJ-SDHOMARFSA-N 1 0 449.570 3.815 40 0 IHABRO O=C(COc1ccccc1)N1CCCC[C@H]1c1nc2c(c(=O)[nH]1)CC[N@@H+](C1CCCC1)C2 ZINC000019373453 556750445 /nfs/dbraw/zinc/75/04/45/556750445.db2.gz LYJSQPQAPAHHFP-QFIPXVFZSA-N 1 0 436.556 3.616 40 0 IHABRO CC(C)[NH+]1CCC(C(=O)N2CCCC[C@@H]2c2nc(N(C)C)ncc2-c2ccncc2)CC1 ZINC000019447777 556756638 /nfs/dbraw/zinc/75/66/38/556756638.db2.gz UQYZGWMHEWVDMH-JOCHJYFZSA-N 1 0 436.604 3.779 40 0 IHABRO CC(C)[N@@H+]1CCc2c(=O)[nH]c([C@H]3CCCN3C(=O)c3cc4cc(F)ccc4n3C)nc2C1 ZINC000019448407 556757864 /nfs/dbraw/zinc/75/78/64/556757864.db2.gz HPXDFKPDHYCNLK-HXUWFJFHSA-N 1 0 437.519 3.557 40 0 IHABRO COc1ccc2cc(C(=O)N3CCCC[C@@H]3c3nc4c(c(=O)[nH]3)CC[N@@H+](C(C)C)C4)[nH]c2c1 ZINC000019448361 556757957 /nfs/dbraw/zinc/75/79/57/556757957.db2.gz ZJXVNPKFWGGEFS-JOCHJYFZSA-N 1 0 449.555 3.806 40 0 IHABRO C[C@H](C(=O)N1CC[C@H](c2nc3c(c(=O)[nH]2)CC[N@@H+](C2CCCCC2)C3)C1)c1ccccc1 ZINC000019459024 556766402 /nfs/dbraw/zinc/76/64/02/556766402.db2.gz DSVBFHRNFXXDHL-ICSRJNTNSA-N 1 0 434.584 3.580 40 0 IHABRO CCC(=O)Nc1ccc([C@H](O)C[NH+]2CCC3(CC2)C[C@@H](O)c2cc(F)ccc2O3)cc1 ZINC000019499324 556771176 /nfs/dbraw/zinc/77/11/76/556771176.db2.gz WJBWBACQVGDOPO-NHCUHLMSSA-N 1 0 428.504 3.558 40 0 IHABRO CC[NH+](CC)Cc1ccc(C(=O)N2CCC3(CC2)NC(=O)c2cc(Cl)ccc2N3)o1 ZINC000019526450 556784610 /nfs/dbraw/zinc/78/46/10/556784610.db2.gz OPBOASYNMRKCNF-UHFFFAOYSA-N 1 0 430.936 3.563 40 0 IHABRO COc1ccc(C[N@@H+]2CC[C@](Cc3cccc(-c4ccncc4)c3)(C(N)=O)C2)c(OC)c1 ZINC000019552192 556795917 /nfs/dbraw/zinc/79/59/17/556795917.db2.gz FIVBLKSYHMHBOJ-AREMUKBSSA-N 1 0 431.536 3.686 40 0 IHABRO COc1cc(C[N@@H+]2CCNC(=O)[C@H](Cc3cccc(-c4cccnc4)c3)C2)cc(OC)c1 ZINC000019595120 556830804 /nfs/dbraw/zinc/83/08/04/556830804.db2.gz CISBFOSXHBFMDD-HSZRJFAPSA-N 1 0 431.536 3.557 40 0 IHABRO Cc1cccc2cc(CN(CCC[NH+](C)C)C(=S)NCCc3ccccc3)c(=O)[nH]c12 ZINC000006443334 556836240 /nfs/dbraw/zinc/83/62/40/556836240.db2.gz DSLOYHNODZTLQN-UHFFFAOYSA-N 1 0 436.625 3.707 40 0 IHABRO COc1ccc2[nH]cc(CC[NH2+]C[C@H]3C(=O)O[C@@H]4CC5=CCC[C@H](C)[C@@]5(C)[C@H](O)[C@@H]43)c2c1 ZINC000008762989 556845681 /nfs/dbraw/zinc/84/56/81/556845681.db2.gz BJRTZLZJYHGJHK-STULZOQMSA-N 1 0 438.568 3.594 40 0 IHABRO CNc1nc([C@@H]2CCCCN2C(=O)CC2CC(C)(C)[NH2+]C(C)(C)C2)nc2c1CCN(C)C2 ZINC000019708670 556869773 /nfs/dbraw/zinc/86/97/73/556869773.db2.gz VIEGKRPHYOQAMZ-FQEVSTJZSA-N 1 0 442.652 3.507 40 0 IHABRO Cc1nc([C@H]2CCC[N@@H+](C3CCOCC3)C2)nc2c1CCC(=O)N2Cc1ccccc1F ZINC000019741415 556883749 /nfs/dbraw/zinc/88/37/49/556883749.db2.gz OJVJXVMGPJEGMN-IBGZPJMESA-N 1 0 438.547 3.762 40 0 IHABRO CC1CC[NH+](CCC(=O)N2CCCC[C@@H]2c2cc(C(F)(F)F)c3c(N)n[nH]c3n2)CC1 ZINC000019743427 556887982 /nfs/dbraw/zinc/88/79/82/556887982.db2.gz OBOYRBWWRYAMIU-MRXNPFEDSA-N 1 0 438.498 3.735 40 0 IHABRO C[C@@H]1Cc2cc(C[N@@H+]3CCC[C@H]([C@H](NC(=O)[C@@H]4CCCO4)c4ccccn4)C3)ccc2O1 ZINC000072330606 556906898 /nfs/dbraw/zinc/90/68/98/556906898.db2.gz YNDJUFYEHGEVFJ-ZKSSIVGNSA-N 1 0 435.568 3.654 40 0 IHABRO Cc1nn(CC(=O)Nc2ccc(CC[C@H]3CC[N@@H+](C)C[C@@H]3C)cc2)c(=O)c2ccccc12 ZINC000072335302 556907990 /nfs/dbraw/zinc/90/79/90/556907990.db2.gz RULPXBDYRYYQOF-RXVVDRJESA-N 1 0 432.568 3.864 40 0 IHABRO CCc1cc(N2CCOCC2)nc(C2=CC[N@H+](C[C@H](O)c3ccc4ccccc4c3)CC2)n1 ZINC000072339550 556911683 /nfs/dbraw/zinc/91/16/83/556911683.db2.gz DTQVKVXGIZPSIC-VWLOTQADSA-N 1 0 444.579 3.852 40 0 IHABRO COc1ccc(/C=[N+]2\NC(=O)[C@H](NC(=O)c3cccc(C)c3)[C@@H]2c2ccc(Cl)cc2)cc1 ZINC000409059520 556936440 /nfs/dbraw/zinc/93/64/40/556936440.db2.gz QEQAYLKJYNJCPV-WSBKAMHLSA-O 1 0 448.930 3.673 40 0 IHABRO Cc1ccc([C@H]2[C@@H](NC(=O)c3cccc(C)c3)C(=O)N/[N+]2=C\c2ccccc2Cl)cc1 ZINC000409060102 556936951 /nfs/dbraw/zinc/93/69/51/556936951.db2.gz SQWKUKAMHHIBBR-WSBKAMHLSA-O 1 0 432.931 3.973 40 0 IHABRO CCOc1ccc(/C=[N+]2\NC(=O)[C@H](NC(=O)c3ccccc3)[C@@H]2c2ccc(Cl)cc2)cc1 ZINC000409061511 556939076 /nfs/dbraw/zinc/93/90/76/556939076.db2.gz DTQUMWMTHSBCQE-WYAYVQQHSA-O 1 0 448.930 3.755 40 0 IHABRO Cc1ccc(C(=O)N[C@@H]2C(=O)N/[N+](=C\c3ccccc3C)[C@@H]2c2ccc(Cl)cc2)cc1 ZINC000409066970 556942136 /nfs/dbraw/zinc/94/21/36/556942136.db2.gz IMQXXNUNXUZECV-LMOLPZMTSA-O 1 0 432.931 3.973 40 0 IHABRO Cc1ccc(C(=O)N[C@H]2C(=O)N/[N+](=C\c3ccccc3C)[C@H]2c2ccc(Cl)cc2)cc1 ZINC000409066977 556942149 /nfs/dbraw/zinc/94/21/49/556942149.db2.gz IMQXXNUNXUZECV-WSBKAMHLSA-O 1 0 432.931 3.973 40 0 IHABRO Cc1ccc([C@@H]2[C@@H](NC(=O)c3cccc(C)c3)C(=O)N/[N+]2=C\c2ccc(Cl)cc2)cc1 ZINC000409075234 556943572 /nfs/dbraw/zinc/94/35/72/556943572.db2.gz XTMIBTNOFMFEPB-VNGKGULCSA-O 1 0 432.931 3.973 40 0 IHABRO Cc1nc2ccccc2n1Cc1cc(NCC2([NH+]3CCOCC3)CCCCC2)nc(C)n1 ZINC000072373214 556945695 /nfs/dbraw/zinc/94/56/95/556945695.db2.gz NRVWSPCTMYHITR-UHFFFAOYSA-N 1 0 434.588 3.938 40 0 IHABRO C[C@H]1Cc2cc(C[N@@H+]3CCNC(=O)[C@H](Cc4ccc(-c5ccncc5)cc4)C3)ccc2O1 ZINC000072388972 556959021 /nfs/dbraw/zinc/95/90/21/556959021.db2.gz MFOUOGIBOBVVPZ-UQBPGWFLSA-N 1 0 427.548 3.863 40 0 IHABRO COc1cc(CN2CC[NH+](Cc3c4cccnc4[nH]c3C3CC3)CC2)cc(OC)c1OC ZINC000072393361 556964232 /nfs/dbraw/zinc/96/42/32/556964232.db2.gz YSJZHTVXHUHTNW-UHFFFAOYSA-N 1 0 436.556 3.784 40 0 IHABRO Cc1ccc([C@H]2C[C@@H](C(F)(F)F)n3ncc(C(=O)N4CC[N@@H+]5CCC[C@@H]5C4)c3N2)cc1 ZINC000015931279 556985743 /nfs/dbraw/zinc/98/57/43/556985743.db2.gz GQFMRZHRGJJHOH-QRQLOZEOSA-N 1 0 433.478 3.772 40 0 IHABRO CCOc1ccc(C(=O)NC(=S)Nc2ccc(N3CC[NH+](C)CC3)cc2)cc1Cl ZINC000005949366 557144977 /nfs/dbraw/zinc/14/49/77/557144977.db2.gz LFIRKZZFXWCHMT-UHFFFAOYSA-N 1 0 432.977 3.617 40 0 IHABRO CCOCCCNC(=S)N(CC[NH+](CC)CC)Cc1cc2c(C)ccc(C)c2[nH]c1=O ZINC000006193277 557148161 /nfs/dbraw/zinc/14/81/61/557148161.db2.gz ZYDFSKFHTZTCKJ-UHFFFAOYSA-N 1 0 446.661 3.590 40 0 IHABRO O=C(c1ccn(-c2ccc3ccc(-c4cccnc4)cn32)n1)N1CCC([NH+]2CCCC2)CC1 ZINC000096155353 557179714 /nfs/dbraw/zinc/17/97/14/557179714.db2.gz RUYVYWIXZJXHMW-UHFFFAOYSA-N 1 0 440.551 3.887 40 0 IHABRO COc1ccc(-n2ccc(-c3cc(C(=O)N4CCC([NH+](C)C)CC4)c4ccccn34)n2)cc1 ZINC000096266727 557192340 /nfs/dbraw/zinc/19/23/40/557192340.db2.gz AOMDVTBLRBCPFU-UHFFFAOYSA-N 1 0 443.551 3.967 40 0 IHABRO Cn1ccnc1COc1ccc(C[N@@H+]2CCC[C@@](O)(COc3ccccc3F)CC2)cc1 ZINC000585271410 557214604 /nfs/dbraw/zinc/21/46/04/557214604.db2.gz YDQDKKXDKFPANE-VWLOTQADSA-N 1 0 439.531 3.934 40 0 IHABRO C[NH+]1CCN(c2ccc(NC(=O)CCCN3c4cccc5cccc(c45)C3=O)cc2)CC1 ZINC000219475560 557252694 /nfs/dbraw/zinc/25/26/94/557252694.db2.gz YSBVGRUONHGJHD-UHFFFAOYSA-N 1 0 428.536 3.971 40 0 IHABRO COc1ccc2c(c1)OC1(CC[NH+](C[C@@H](O)c3ccc(Br)cc3)CC1)C[C@@H]2O ZINC000013998238 557402537 /nfs/dbraw/zinc/40/25/37/557402537.db2.gz WFMHTROHQNRTAM-VQTJNVASSA-N 1 0 448.357 3.842 40 0 IHABRO COc1ccc2c(c1)[C@@H](O)CC1(CC[NH+](C[C@H](O)c3ccc(Br)cc3)CC1)O2 ZINC000013998258 557402938 /nfs/dbraw/zinc/40/29/38/557402938.db2.gz NZSQSJHSOGLQLC-PMACEKPBSA-N 1 0 448.357 3.842 40 0 IHABRO Cc1cc([C@@H]2[C@H](c3ccccn3)NC(=S)N2CCC[NH+](C)C)c(C)n1-c1cccnc1 ZINC000223216320 557447260 /nfs/dbraw/zinc/44/72/60/557447260.db2.gz UNLPSWTWODMRET-XZOQPEGZSA-N 1 0 434.613 3.808 40 0 IHABRO C[C@@H]1C[C@H](C)C[N@@H+](CCCNC(=O)c2cccc(S(=O)(=O)N(C)c3ccccc3)c2)C1 ZINC000224111280 557562585 /nfs/dbraw/zinc/56/25/85/557562585.db2.gz NJDWTRFQGWVDBM-BGYRXZFFSA-N 1 0 443.613 3.610 40 0 IHABRO C[C@@H]1C[C@@H](C)C[NH+](CCCNC(=O)c2cccc(N(C)S(=O)(=O)c3ccccc3)c2)C1 ZINC000224256826 557581811 /nfs/dbraw/zinc/58/18/11/557581811.db2.gz XNCIXAYIAGDCQC-WOJBJXKFSA-N 1 0 443.613 3.610 40 0 IHABRO O=C1CCCC[C@]2(C[N@H+](Cc3ccc(Oc4ncccn4)cc3)C[C@H]2c2ccccn2)N1 ZINC000019402267 568613148 /nfs/dbraw/zinc/61/31/48/568613148.db2.gz ZQRXFTAGGALTHH-SQJMNOBHSA-N 1 0 429.524 3.692 40 0 IHABRO CC(C)(C)C(=O)NC[C@](O)(c1ccccn1)[C@H]1CCC[N@H+](Cc2ccc(F)c(F)c2)C1 ZINC000257201417 568665725 /nfs/dbraw/zinc/66/57/25/568665725.db2.gz AHQLHOFDFITKKU-MHECFPHRSA-N 1 0 431.527 3.622 40 0 IHABRO COCCOc1cccc(C[N@@H+]2CCC[C@H](c3n[nH]cc3C(=O)N3CCCCCC3)C2)c1 ZINC000257206741 568668171 /nfs/dbraw/zinc/66/81/71/568668171.db2.gz BESXGFYTMAEACI-NRFANRHFSA-N 1 0 440.588 3.831 40 0 IHABRO COc1ccc(OCC[N@@H+]2CC[C@@H](c3c4cccnc4sc3C(=O)N(C)C)C2)cc1 ZINC000257216707 568672926 /nfs/dbraw/zinc/67/29/26/568672926.db2.gz CVTNPPCLLAKIHX-MRXNPFEDSA-N 1 0 425.554 3.875 40 0 IHABRO C[NH+](C)CCOc1ccccc1C(=O)N1CCC[C@@H](c2cccc(Nc3cnccn3)n2)C1 ZINC000257221487 568675002 /nfs/dbraw/zinc/67/50/02/568675002.db2.gz DPFJIENUSVJBOO-LJQANCHMSA-N 1 0 446.555 3.575 40 0 IHABRO CNc1nc(C)c(C(=O)N2CCO[C@H](c3cc(Nc4ncccc4C)cc(C)n3)C2)s1 ZINC000257221944 568675222 /nfs/dbraw/zinc/67/52/22/568675222.db2.gz DRGCDPYJJVOYTG-SFHVURJKSA-N 1 0 438.557 3.857 40 0 IHABRO CCn1cc(-c2cc(C(=O)N3[C@H]4C[C@@]5(C)[C@@H]3CCC[C@H]5[NH2+][C@@H]4Cc3ccccc3)on2)cn1 ZINC000257283277 568703656 /nfs/dbraw/zinc/70/36/56/568703656.db2.gz OXQCKHRKUVPVGC-LCTKTHOQSA-N 1 0 445.567 3.914 40 0 IHABRO Fc1ccc(Cc2cccc([C@H]3CCC[N@H+](Cc4ccnc(N5CCOCC5)n4)C3)n2)cc1 ZINC000257299501 568711144 /nfs/dbraw/zinc/71/11/44/568711144.db2.gz RQIOOJKDTHAIRD-NRFANRHFSA-N 1 0 447.558 3.818 40 0 IHABRO Cc1n[nH]c(C)c1S(=O)(=O)N1CC[C@@H](c2cc(Nc3ccc(C)cc3)cc(C)[nH+]2)C1 ZINC000257310553 568715720 /nfs/dbraw/zinc/71/57/20/568715720.db2.gz UFOVPZJXMYZYOZ-GOSISDBHSA-N 1 0 425.558 3.960 40 0 IHABRO COc1ccc(C[N@@H+]2CCC[C@@H]([C@@](O)(CNC(=O)C(C)(C)C)c3ccccn3)C2)c(C)c1 ZINC000257318746 568719571 /nfs/dbraw/zinc/71/95/71/568719571.db2.gz VPFAOUPANAXFAV-RLWLMLJZSA-N 1 0 439.600 3.661 40 0 IHABRO COc1ccc(S(=O)(=O)N2CCC(c3cc(Nc4cnccn4)cc(C)[nH+]3)CC2)cc1 ZINC000257319980 568720043 /nfs/dbraw/zinc/72/00/43/568720043.db2.gz VUVLWRVGRJVTRY-UHFFFAOYSA-N 1 0 439.541 3.501 40 0 IHABRO Cc1nc2cc([C@H]3CC[N@H+](Cc4cccs4)C3)nn2c(C)c1CCC(=O)NC(C)C ZINC000257321651 568720686 /nfs/dbraw/zinc/72/06/86/568720686.db2.gz WCOSJFOPLMPTGP-SFHVURJKSA-N 1 0 425.602 3.854 40 0 IHABRO C[C@]12C[C@@H]3[NH2+][C@H]1CCC[C@H]2N(C(=O)c1cccc(-c2cncnc2)n1)[C@@H]3Cc1ccccc1 ZINC000257328617 568723621 /nfs/dbraw/zinc/72/36/21/568723621.db2.gz XGLCAIHEKSMLPT-OPTOMFAQSA-N 1 0 439.563 3.895 40 0 IHABRO CN(CC(=O)N1[C@H]2C[C@@]3(C)[C@@H]1CCCC[C@H]3[N@H+](C)[C@@H]2Cc1ccccc1)Cc1cccnc1 ZINC000257335073 568726523 /nfs/dbraw/zinc/72/65/23/568726523.db2.gz YIOUZUYDUDZWIU-FTGRUMRQSA-N 1 0 446.639 3.989 40 0 IHABRO COC[C@@]1(C[NH3+])[C@@H](c2ccc(Br)cc2)[C@@H]1S(=O)(=O)c1ccc(Cl)cc1 ZINC000218240246 568740821 /nfs/dbraw/zinc/74/08/21/568740821.db2.gz DTPFLKOMZAQSHM-BZSNNMDCSA-N 1 0 444.778 3.634 40 0 IHABRO COc1cccc(C[N@@H+]2C[C@@H](c3cccnc3)[C@@]3(C2)OCCN(Cc2ccsc2)C3=O)c1 ZINC000306123586 568762797 /nfs/dbraw/zinc/76/27/97/568762797.db2.gz AQXFDUSELITRMN-UKILVPOCSA-N 1 0 449.576 3.549 40 0 IHABRO COc1ccc(C[N@@H+]2C[C@@H](c3cccnc3)[C@]3(C2)OCCN(Cc2ccsc2)C3=O)cc1 ZINC000306134052 568768264 /nfs/dbraw/zinc/76/82/64/568768264.db2.gz NCOCXCUXDLXISR-ZCYQVOJMSA-N 1 0 449.576 3.549 40 0 IHABRO C[C@@H]1CCCC[C@@H]1NC(=O)c1ccc2nnc([C@H]3C[N@H+](Cc4ccccc4)CCN3C)n2c1 ZINC000306138412 568770408 /nfs/dbraw/zinc/77/04/08/568770408.db2.gz RXADJCCUFLBSCN-WTIAFYNJSA-N 1 0 446.599 3.527 40 0 IHABRO Cc1ccc(C(=O)N2CCCC3(CC[NH+](CC(C)C)CC3)[C@@H]2CNC(=O)N(C)C)cc1 ZINC000306138388 568770496 /nfs/dbraw/zinc/77/04/96/568770496.db2.gz RWIPBYQAOSFEGT-QFIPXVFZSA-N 1 0 428.621 3.609 40 0 IHABRO COc1cccc(C[NH+]2CCC3(CC2)CN(C)C[C@H](C(=O)Nc2cccc(Cl)c2)O3)c1 ZINC000306139107 568771003 /nfs/dbraw/zinc/77/10/03/568771003.db2.gz SPSVFGPMBVZJLI-JOCHJYFZSA-N 1 0 443.975 3.653 40 0 IHABRO O=C1N(Cc2ccccc2)CCO[C@]12C[N@H+](Cc1cccc(F)c1)C[C@@H]2c1cccnc1 ZINC000306143525 568773207 /nfs/dbraw/zinc/77/32/07/568773207.db2.gz YEPMFWPJJIPTDD-RSXGOPAZSA-N 1 0 431.511 3.618 40 0 IHABRO O=C1N(Cc2ccccc2)CCO[C@]12C[N@H+](Cc1ccccc1F)C[C@H]2c1cccnc1 ZINC000306144498 568773871 /nfs/dbraw/zinc/77/38/71/568773871.db2.gz ZGQGJEDOAQAVAC-OZXSUGGESA-N 1 0 431.511 3.618 40 0 IHABRO CCOC(=O)c1c2c(sc1NC(=O)c1cc(-c3ccccc3C)on1)C[C@@H]([NH3+])CC2 ZINC000061997333 568790960 /nfs/dbraw/zinc/79/09/60/568790960.db2.gz CNFQVLBNHXHNFM-ZDUSSCGKSA-N 1 0 425.510 3.957 40 0 IHABRO CC(C)[N@@H+]1CC[C@@H](CCc2ccc(NC(=O)C3CCN(S(C)(=O)=O)CC3)cc2)[C@@H](C)C1 ZINC000248020036 569206814 /nfs/dbraw/zinc/20/68/14/569206814.db2.gz UHZMWAUFEWHHNR-PZJWPPBQSA-N 1 0 449.661 3.596 40 0 IHABRO COC(=O)c1ccc(C(=O)OC)c(NC(=O)C2CC[NH+](Cc3ccc(Cl)cc3)CC2)c1 ZINC000009063435 569219888 /nfs/dbraw/zinc/21/98/88/569219888.db2.gz FTSACTSWQALHIA-UHFFFAOYSA-N 1 0 444.915 3.764 40 0 IHABRO O=C(C[N@@H+]1CCC[C@@H](c2ccccc2)C1)N1CCC[C@@H](c2cc(=O)n3c(n2)CCCCC3)C1 ZINC000012235929 569224858 /nfs/dbraw/zinc/22/48/58/569224858.db2.gz FTKXUNYPFAPCJE-DHIUTWEWSA-N 1 0 448.611 3.555 40 0 IHABRO CN(CCO)C(=O)c1sc2ncccc2c1[C@@H]1CC[N@H+](Cc2cccc3cccnc32)C1 ZINC000019702214 569231812 /nfs/dbraw/zinc/23/18/12/569231812.db2.gz JZHXRDUQFQKBNU-GOSISDBHSA-N 1 0 446.576 3.898 40 0 IHABRO CN(C)c1nc2ccccc2cc1C[N@@H+]1CC[C@H](c2c3cccnc3sc2C(N)=O)C1 ZINC000019702125 569231824 /nfs/dbraw/zinc/23/18/24/569231824.db2.gz LGLNWLULPFVUKO-INIZCTEOSA-N 1 0 431.565 3.999 40 0 IHABRO COc1cccc(C[N@@H+]2CC[C@@H](c3c(CNC(C)=O)cnn3-c3ccc(C)cc3)C2)c1F ZINC000019708014 569234594 /nfs/dbraw/zinc/23/45/94/569234594.db2.gz BEVCUBYTSIWSDL-HXUWFJFHSA-N 1 0 436.531 3.954 40 0 IHABRO CCOC(=O)C1=C(C)NC(Sc2nc(C)cc(C[NH2+]C)c2C#N)=N[C@H]1c1ccccc1 ZINC000033525365 569244407 /nfs/dbraw/zinc/24/44/07/569244407.db2.gz HLLNGRHEVCDFMQ-FQEVSTJZSA-N 1 0 435.553 3.611 40 0 IHABRO CCc1ccc([C@@H]2[C@H](S(=O)(=O)c3ccc(C)cc3)[C@]2(C[NH3+])NC(=O)OC(C)(C)C)cc1 ZINC000252516057 569288311 /nfs/dbraw/zinc/28/83/11/569288311.db2.gz PTUHUWYTHYZGFD-ZFGGDYGUSA-N 1 0 444.597 3.719 40 0 IHABRO Cc1cccc(C[N@H+]2CCC[C@@H](c3nc(N(C)C)ncc3-c3ccc(C(N)=O)cc3)C2)c1 ZINC000019694549 569326600 /nfs/dbraw/zinc/32/66/00/569326600.db2.gz FOZFHVPTFHPZKW-JOCHJYFZSA-N 1 0 429.568 3.997 40 0 IHABRO COc1ccc(-c2cc([C@H]3C[N@@H+]4CC[C@H]3C[C@@H]4CNC(=O)C3CCCCC3)n(C)n2)cc1 ZINC000008635374 291370219 /nfs/dbraw/zinc/37/02/19/291370219.db2.gz GZJKCNXGVVESBH-XJUOHMSHSA-N 1 0 436.600 3.970 40 0 biogenic,in-vitro IHABRO COc1ccc(C[N@@H+]2C[C@@H]3CN(C(=O)c4ccc(Cl)cc4)CCN3C(C)(C)C2)cc1 ZINC000253407551 291371124 /nfs/dbraw/zinc/37/11/24/291371124.db2.gz WPBVOIWCYBXSAI-OAQYLSRUSA-N 1 0 427.976 3.769 40 0 biogenic,in-vitro IHABRO Cn1cc(C[NH2+]C[C@H]2Cn3c(-c4ccc5c(c4)OCCO5)cnc3CO2)c2ccccc21 ZINC000096296445 291374102 /nfs/dbraw/zinc/37/41/02/291374102.db2.gz SXNZTBGAECMWAR-IBGZPJMESA-N 1 0 430.508 3.502 40 0 biogenic,in-vitro IHABRO Cn1nc(C2CCCCC2)cc1[C@H]1C[N@@H+]2CC[C@H]1C[C@@H]2CNC(=O)COc1ccccc1 ZINC000012602031 291374617 /nfs/dbraw/zinc/37/46/17/291374617.db2.gz YONRWVLPDDICCZ-XJUOHMSHSA-N 1 0 436.600 3.841 40 0 biogenic,in-vitro IHABRO O=C(Nc1cccc(C(F)(F)F)c1)O[C@@H]1CO[C@@H]2[C@@H]([NH2+]CC3CCCCC3)CO[C@H]12 ZINC000004236475 291375777 /nfs/dbraw/zinc/37/57/77/291375777.db2.gz QBUOUQBVGIKORA-WJFTUGDTSA-N 1 0 428.451 3.959 40 0 biogenic,in-vitro IHABRO O=c1[nH]c2ccccc2c(=O)n1CCCCCC[NH+]1CCN(c2cccc(Cl)c2)CC1 ZINC000001563984 132245986 /nfs/dbraw/zinc/24/59/86/132245986.db2.gz BUYIIOPUUZPKTC-UHFFFAOYSA-N 1 0 440.975 3.726 40 0 IHABRO CCOc1ncc([C@@]2(O)CCC[C@@H]3C[N@H+](Cc4cc(F)cc(F)c4)C[C@@H]32)c(OCC)n1 ZINC000012233416 521610956 /nfs/dbraw/zinc/61/09/56/521610956.db2.gz HEGQRLOIFZGHRL-CGYQNGNCSA-N 1 0 433.499 3.672 40 0 IHABRO CC(=O)N[C@H](C)c1ccc([C@@H](O)C[NH+]2CCC3(CC2)C[C@H](O)c2cc(C)ccc2O3)cc1 ZINC000036719503 556309712 /nfs/dbraw/zinc/30/97/12/556309712.db2.gz MERJWJWNRNHRHK-DKLXNKCPSA-N 1 0 438.568 3.576 40 0 IHABRO O=C(Nc1ccccc1C(=O)N1CCOCC1)C1CC[NH+](Cc2ccccc2Cl)CC1 ZINC000039761667 556436690 /nfs/dbraw/zinc/43/66/90/556436690.db2.gz FXDSAKJXZCTPQK-UHFFFAOYSA-N 1 0 441.959 3.663 40 0 IHABRO COc1ccccc1N1CCN(C(=O)[C@H]2CCC[N@H+](Cc3ccc(Cl)cc3)C2)CC1 ZINC000028220880 556446348 /nfs/dbraw/zinc/44/63/48/556446348.db2.gz ACAWBIGBTJBGQL-FQEVSTJZSA-N 1 0 427.976 3.909 40 0 IHABRO CC1CC[NH+](CCCNC(=O)c2ccc([C@@H]3SCC(=O)N3Cc3ccco3)cc2)CC1 ZINC000013675514 556553965 /nfs/dbraw/zinc/55/39/65/556553965.db2.gz RXAZDXHQXNNPOG-DEOSSOPVSA-N 1 0 441.597 3.906 40 0 IHABRO C[C@@H]1CC[C@H]2[C@H](C)[C@H]3CC[C@@]4(O)[C@H]5C[C@@H](O)[C@H]6C[C@@H](O)CC[C@]6(C)[C@H]5C[C@H]4[C@H]3C[N@@H+]2C1 ZINC000070707828 556601131 /nfs/dbraw/zinc/60/11/31/556601131.db2.gz NQGYOUYEGZOZBN-KMMCOJNISA-N 1 0 431.661 3.678 40 0 IHABRO COc1cc(C[NH2+]CCc2ccc(S(N)(=O)=O)cc2)ccc1OCc1ccccc1C ZINC000016362786 556603126 /nfs/dbraw/zinc/60/31/26/556603126.db2.gz GIYXYSCISXQETF-UHFFFAOYSA-N 1 0 440.565 3.562 40 0 IHABRO COc1cc(C[NH2+][C@H](C)C23CC4CC(CC(C4)C2)C3)ccc1OCC(=O)N1CCOCC1 ZINC000016576165 556616212 /nfs/dbraw/zinc/61/62/12/556616212.db2.gz MGHXSEQTMYHVQE-VIAIDJOKSA-N 1 0 442.600 3.627 40 0 IHABRO CC(C)([NH3+])C(=O)N1CCC[C@H](c2cc(Nc3cccc(F)c3)nc(-c3cccnc3)n2)C1 ZINC000019080894 556695770 /nfs/dbraw/zinc/69/57/70/556695770.db2.gz MQTACOGDGOIVKV-KRWDZBQOSA-N 1 0 434.519 3.865 40 0 IHABRO CC(C)C(=O)N1CCC(c2nc([C@H]3CCC[N@H+](Cc4ccccc4F)C3)cc(=O)[nH]2)CC1 ZINC000019085357 556699344 /nfs/dbraw/zinc/69/93/44/556699344.db2.gz PZZLGFHUMQTINP-FQEVSTJZSA-N 1 0 440.563 3.651 40 0 IHABRO CC(C)C(=O)N1CCCc2cc([C@@H](O)C[NH+]3CCC(O)(c4ccccc4F)CC3)ccc21 ZINC000019085720 556699363 /nfs/dbraw/zinc/69/93/63/556699363.db2.gz BHWPQVIZBMKNET-DEOSSOPVSA-N 1 0 440.559 3.778 40 0 IHABRO Cc1cc(-c2cnc(N3CCC(C)CC3)nc2C2CC[NH+](C[C@@H]3CCOC3)CC2)on1 ZINC000019123200 556702122 /nfs/dbraw/zinc/70/21/22/556702122.db2.gz DZPUZORKFLXMLA-IBGZPJMESA-N 1 0 425.577 3.892 40 0 IHABRO Cc1cc2n(n1)[C@@H](C(F)F)C[C@@H]([C@H]1CCCN(C(=O)c3ccc(C[NH+](C)C)cc3)C1)N2 ZINC000019128204 556703791 /nfs/dbraw/zinc/70/37/91/556703791.db2.gz TYYZTPDXPRVJFY-SLFFLAALSA-N 1 0 431.531 3.796 40 0 IHABRO Cc1ccc(OC[C@H](O)C[N@@H+](C)Cc2ccc(OCCCN3CCCC3=O)cc2)c(C)c1 ZINC000257231727 556709405 /nfs/dbraw/zinc/70/94/05/556709405.db2.gz GHYQEXOZEBUGPM-HSZRJFAPSA-N 1 0 440.584 3.566 40 0 IHABRO COc1ccc(CNC(=O)C[N@@H+]2CCC[C@](O)(COc3cc(C)ccc3Cl)CC2)cc1 ZINC000257261938 556712648 /nfs/dbraw/zinc/71/26/48/556712648.db2.gz LJJLVYJJHLWSGC-XMMPIXPASA-N 1 0 446.975 3.569 40 0 IHABRO Cc1ccsc1C[N@@H+]1CCc2nc([C@@H]3CCCN3C(=O)CC3CCCC3)[nH]c(=O)c2C1 ZINC000019238677 556723555 /nfs/dbraw/zinc/72/35/55/556723555.db2.gz DSKMGXOLGQEFCO-FQEVSTJZSA-N 1 0 440.613 3.942 40 0 IHABRO COc1cccc(C(=O)N2CCCC[C@H]3CN(Cc4[nH+]c(C)n5ccccc45)C[C@H]32)c1OC ZINC000019240721 556726244 /nfs/dbraw/zinc/72/62/44/556726244.db2.gz BZLDXHUVYSQYQG-WMZHIEFXSA-N 1 0 448.567 3.787 40 0 IHABRO COc1ccccc1NC(=S)N(CC[NH+](C)C)Cc1cc2c(C)cc(C)cc2[nH]c1=O ZINC000000880661 556732619 /nfs/dbraw/zinc/73/26/19/556732619.db2.gz SWLMSFYAECMWEL-UHFFFAOYSA-N 1 0 438.597 3.914 40 0 IHABRO O=C([C@H]1CCC[NH2+]1)N1CCC[C@@H](c2cc(Nc3cccc(F)c3)nc(-c3cccnc3)n2)C1 ZINC000019294185 556734193 /nfs/dbraw/zinc/73/41/93/556734193.db2.gz ZGFIORGJQHUDQC-WIYYLYMNSA-N 1 0 446.530 3.879 40 0 IHABRO O=C(Nc1ccc([C@H](O)C[NH+]2CCC3(CC2)C[C@H](O)c2cc(F)ccc2O3)cc1)C1CC1 ZINC000019332389 556737491 /nfs/dbraw/zinc/73/74/91/556737491.db2.gz NIEKFWQFORBKII-FCHUYYIVSA-N 1 0 440.515 3.558 40 0 IHABRO O=C(CC1CCCC1)N1CCC[C@@H](c2nc3c(c(=O)[nH]2)C[N@H+](Cc2cccs2)CC3)C1 ZINC000019343633 556741278 /nfs/dbraw/zinc/74/12/78/556741278.db2.gz QRWYQWJEVAFDPW-GOSISDBHSA-N 1 0 440.613 3.676 40 0 IHABRO O=C(CCCc1ccncc1)N1CCCC[C@@H]1c1nc2c(c(=O)[nH]1)CC[N@@H+](C1CCCC1)C2 ZINC000019405098 556754844 /nfs/dbraw/zinc/75/48/44/556754844.db2.gz UUOYGAFCMSGYQL-HSZRJFAPSA-N 1 0 449.599 3.542 40 0 IHABRO CC1CCC([N@@H+]2CC[C@@H](c3nc4c(c(=O)[nH]3)CCN(C(=O)c3ccccc3F)C4)C2)CC1 ZINC000019495946 556768276 /nfs/dbraw/zinc/76/82/76/556768276.db2.gz AIKUDKXELYJWED-LXPRWKDFSA-N 1 0 438.547 3.888 40 0 IHABRO CC[C@H]1CCCC[N@@H+]1CC(=O)NCc1ccc(-c2ccnc3nc(C(F)(F)F)nn32)cc1 ZINC000019500966 556772682 /nfs/dbraw/zinc/77/26/82/556772682.db2.gz KZHVPDKXUJIBJZ-KRWDZBQOSA-N 1 0 446.477 3.691 40 0 IHABRO CNC(=O)[C@]1(Cc2ccc(-c3ccc(OC)cc3)cc2)CCC[N@H+](Cc2cnn(C)c2C)C1 ZINC000019553603 556797234 /nfs/dbraw/zinc/79/72/34/556797234.db2.gz JCAWNJWNSBCRLR-MHZLTWQESA-N 1 0 446.595 3.975 40 0 IHABRO COc1cc(C[NH+]2CCC(c3nnc(-c4scnc4C)o3)CC2)cc(OC)c1OC ZINC000019563176 556804329 /nfs/dbraw/zinc/80/43/29/556804329.db2.gz IJYWCKMLEWAKSV-UHFFFAOYSA-N 1 0 430.530 3.907 40 0 IHABRO COCCN1CC=CC[C@H](C2CC[NH+](Cc3cnc(-c4ccc(C)cc4)nc3)CC2)C1=O ZINC000019698475 556856661 /nfs/dbraw/zinc/85/66/61/556856661.db2.gz IWOVLKFEKQHGFJ-XMMPIXPASA-N 1 0 434.584 3.715 40 0 IHABRO COCCOc1cccc(C[N@@H+]2CCC[C@@H](c3nc(-c4ccccc4)c(C(N)=O)[nH]3)C2)c1 ZINC000019698990 556858292 /nfs/dbraw/zinc/85/82/92/556858292.db2.gz DZXJZYXSYKRTFI-HXUWFJFHSA-N 1 0 434.540 3.580 40 0 IHABRO COc1ccc(CNC(=O)c2ccc(CN3CC[NH+](Cc4ccccc4)CC3)cc2)cc1 ZINC000408841758 556867744 /nfs/dbraw/zinc/86/77/44/556867744.db2.gz KWEIMLHACLMRGD-UHFFFAOYSA-N 1 0 429.564 3.943 40 0 IHABRO CC[C@@H](C(=O)N1CCC(c2ccc(C(=O)N3CCCCC3)cn2)CC1)[NH+]1CCCCC1 ZINC000019708359 556868719 /nfs/dbraw/zinc/86/87/19/556868719.db2.gz SODPFGYURGNKJJ-QHCPKHFHSA-N 1 0 426.605 3.678 40 0 IHABRO Cc1nc([C@H]2CCC[N@H+](Cc3ccncc3)C2)nc2c1CCCN2CCc1ccccn1 ZINC000019752940 556896617 /nfs/dbraw/zinc/89/66/17/556896617.db2.gz SJMOVSWEDYBAOV-QFIPXVFZSA-N 1 0 428.584 3.950 40 0 IHABRO CCn1cc(C[N@@H+]2CCC[C@H]([C@H](NC(=O)c3ccccc3OC)c3ccccn3)C2)c(C)n1 ZINC000072330538 556906233 /nfs/dbraw/zinc/90/62/33/556906233.db2.gz BHOGBXYPSKHJAI-CPJSRVTESA-N 1 0 447.583 3.998 40 0 IHABRO Cc1ncc(C(=O)N2CCOCC2)c([C@@H]2CCCC[N@@H+]2Cc2cccc3cccnc32)n1 ZINC000019767220 556912511 /nfs/dbraw/zinc/91/25/11/556912511.db2.gz ULQNVICYMZSTKI-QFIPXVFZSA-N 1 0 431.540 3.533 40 0 IHABRO COc1ccc(C[NH+]2CCC(CNC(=O)c3ccc(OC4CSC4)cc3)CC2)cc1 ZINC000072347499 556918678 /nfs/dbraw/zinc/91/86/78/556918678.db2.gz BSTHKCOCPJHZFU-UHFFFAOYSA-N 1 0 426.582 3.831 40 0 IHABRO O=C(NC1CCCCC1)c1cc([C@@H]2CCC[N@H+](Cc3ccc4c(c3)OCCO4)C2)no1 ZINC000072352785 556925079 /nfs/dbraw/zinc/92/50/79/556925079.db2.gz QQYGGRJEFMFLHD-GOSISDBHSA-N 1 0 425.529 3.888 40 0 IHABRO COc1cc2c(cc1C[N@@H+]1CCC[C@H](c3ccc(Nc4ncccn4)cn3)C1)OCCO2 ZINC000072353458 556926896 /nfs/dbraw/zinc/92/68/96/556926896.db2.gz NTEZCKUAVKCCCB-KRWDZBQOSA-N 1 0 433.512 3.775 40 0 IHABRO Cc1ccc(C(=O)N[C@H]2C(=O)N/[N+](=C\c3ccccc3Cl)[C@@H]2c2ccc(C)cc2)cc1 ZINC000409052197 556933666 /nfs/dbraw/zinc/93/36/66/556933666.db2.gz GTBQYFHJIUFXCJ-VNGKGULCSA-O 1 0 432.931 3.973 40 0 IHABRO COc1ccc(-c2noc([C@@H]3CC[N@H+](Cc4cc(OC)c(OC)c(OC)c4)C3)n2)cc1 ZINC000072369925 556933688 /nfs/dbraw/zinc/93/36/88/556933688.db2.gz OKENTAJTZLFSRX-QGZVFWFLSA-N 1 0 425.485 3.761 40 0 IHABRO COc1ccc([C@@H]2[C@@H](NC(=O)c3cccc(C)c3)C(=O)N/[N+]2=C\c2ccc(Cl)cc2)cc1 ZINC000409056316 556934210 /nfs/dbraw/zinc/93/42/10/556934210.db2.gz CNYUGAOHTYKHHS-VNGKGULCSA-O 1 0 448.930 3.673 40 0 IHABRO CCOc1ccc(/C=[N+]2\NC(=O)[C@H](NC(=O)c3cccc(C)c3)[C@@H]2c2ccc(C)cc2)cc1 ZINC000409058026 556935177 /nfs/dbraw/zinc/93/51/77/556935177.db2.gz RPTRZUCJEXACFA-YZJHEVQWSA-O 1 0 442.539 3.718 40 0 IHABRO COc1ccccc1/C=[N+]1\NC(=O)[C@@H](NC(=O)c2ccc(Cl)cc2)[C@@H]1c1ccc(C)cc1 ZINC000409060113 556937260 /nfs/dbraw/zinc/93/72/60/556937260.db2.gz SUIIFLVMNUDLKM-WAUWHALJSA-O 1 0 448.930 3.673 40 0 IHABRO Cc1ccccc1/C=[N+]1\NC(=O)[C@@H](NC(=O)c2ccc(F)cc2)[C@H]1c1ccc(Cl)cc1 ZINC000409060333 556937350 /nfs/dbraw/zinc/93/73/50/556937350.db2.gz PZJUTESUPJNIFR-NGTVUAHZSA-O 1 0 436.894 3.804 40 0 IHABRO Cc1ccc(C(=O)N[C@H]2C(=O)N/[N+](=C\c3ccc(Cl)cc3)[C@@H]2c2ccc(C)cc2)cc1 ZINC000409055818 556939083 /nfs/dbraw/zinc/93/90/83/556939083.db2.gz FFUKPRHISPWVGE-VNGKGULCSA-O 1 0 432.931 3.973 40 0 IHABRO CCOc1ccc(/C=[N+]2\NC(=O)[C@H](NC(=O)c3ccccc3)[C@H]2c2ccc(Cl)cc2)cc1 ZINC000409061509 556939106 /nfs/dbraw/zinc/93/91/06/556939106.db2.gz DTQUMWMTHSBCQE-JPSPSYKNSA-O 1 0 448.930 3.755 40 0 IHABRO CCOc1ccc(/C=[N+]2\NC(=O)[C@@H](NC(=O)c3ccccc3)[C@@H]2c2ccc(Cl)cc2)cc1 ZINC000409061510 556939171 /nfs/dbraw/zinc/93/91/71/556939171.db2.gz DTQUMWMTHSBCQE-VIXBWKJWSA-O 1 0 448.930 3.755 40 0 IHABRO Cc1ccc([C@@H]2[C@@H](NC(=O)c3ccc(F)cc3)C(=O)N/[N+]2=C\c2ccccc2Cl)cc1 ZINC000409064276 556940929 /nfs/dbraw/zinc/94/09/29/556940929.db2.gz BWZKPZVPKAROPR-MYPDDRRYSA-O 1 0 436.894 3.804 40 0 IHABRO Cc1ccc([C@H]2[C@H](NC(=O)c3cccc(C)c3)C(=O)N/[N+]2=C\c2ccc(Cl)cc2)cc1 ZINC000409075236 556943517 /nfs/dbraw/zinc/94/35/17/556943517.db2.gz XTMIBTNOFMFEPB-WAUWHALJSA-O 1 0 432.931 3.973 40 0 IHABRO Cc1cc(Nc2cnccn2)cc([C@@H]2CCCN(C(=O)CN(C)Cc3ccccc3F)C2)[nH+]1 ZINC000072375067 556950545 /nfs/dbraw/zinc/95/05/45/556950545.db2.gz MHVXITDWXZAODC-HXUWFJFHSA-N 1 0 448.546 3.901 40 0 IHABRO Cc1nnc(SCC(=O)NC2CC[NH+](CC3(c4cccc(F)c4)CCCC3)CC2)o1 ZINC000072393450 556964853 /nfs/dbraw/zinc/96/48/53/556964853.db2.gz QEIJTQXVOJFVNH-UHFFFAOYSA-N 1 0 432.565 3.702 40 0 IHABRO CCn1cc([C@H]2C[N@H+](Cc3ccccc3)C[C@@H]2NC(=O)c2ccnn2C)c2ccccc21 ZINC000072395127 556966463 /nfs/dbraw/zinc/96/64/63/556966463.db2.gz MEDYXHHJSHKYSJ-PKTZIBPZSA-N 1 0 427.552 3.793 40 0 IHABRO Cc1ccc([C@@H]2C[C@@H](C(F)(F)F)n3ncc(C(=O)N4CC[N@@H+]5CCC[C@@H]5C4)c3N2)cc1 ZINC000015931277 556985788 /nfs/dbraw/zinc/98/57/88/556985788.db2.gz GQFMRZHRGJJHOH-NEWSRXKRSA-N 1 0 433.478 3.772 40 0 IHABRO O=C(C[N@@H+]1CC[C@@H]2CCCC[C@H]2C1)N1C[C@@H](c2ccc(F)cc2)[C@H](c2csnn2)C1 ZINC000257337757 557006153 /nfs/dbraw/zinc/00/61/53/557006153.db2.gz YUFIVQLRNWVUCL-BVPXEZJJSA-N 1 0 428.577 3.899 40 0 IHABRO COc1ccc(CCC(=O)N2CCC[C@@]3(CCC[N@@H+]3C[C@@H]3CCCO3)CC2)c(OC)c1 ZINC000585100310 557033979 /nfs/dbraw/zinc/03/39/79/557033979.db2.gz JXQYGUMZNOWVBD-WIOPSUGQSA-N 1 0 430.589 3.663 40 0 IHABRO C[NH+]1CCN(CCC(=O)N2CC3(CCOCC3)c3cc(-c4cccc(F)c4)ccc32)CC1 ZINC000585105811 557038929 /nfs/dbraw/zinc/03/89/29/557038929.db2.gz PEVGAKKTKYEERB-UHFFFAOYSA-N 1 0 437.559 3.525 40 0 IHABRO CN(C)C(=O)n1c(C(=O)N2CCC([NH+](C)C)CC2)cc2c1c1ccccc1n2CC1CC1 ZINC000096146515 557176652 /nfs/dbraw/zinc/17/66/52/557176652.db2.gz IMTSFCHWFKIROI-UHFFFAOYSA-N 1 0 435.572 3.702 40 0 IHABRO Cc1ccc(NS(=O)(=O)c2cc(C(=O)NCCC[NH+]3CCC(C)CC3)ccc2C)cc1 ZINC000010112522 557205132 /nfs/dbraw/zinc/20/51/32/557205132.db2.gz OVIXGLFBSVYZCB-UHFFFAOYSA-N 1 0 443.613 3.956 40 0 IHABRO Cc1ccc(S(=O)(=O)Nc2cccc(C(=O)NCCC[NH+]3CCC(C)CC3)c2)cc1 ZINC000010112531 557205167 /nfs/dbraw/zinc/20/51/67/557205167.db2.gz DSPCKVNNHMAIJS-UHFFFAOYSA-N 1 0 429.586 3.648 40 0 IHABRO Cc1ccccc1NS(=O)(=O)c1cc(C(=O)NCCC[NH+]2CCC(C)CC2)ccc1C ZINC000010112521 557205204 /nfs/dbraw/zinc/20/52/04/557205204.db2.gz XOGRHNWTJNVYJE-UHFFFAOYSA-N 1 0 443.613 3.956 40 0 IHABRO Cc1cc(C)n(CCOc2ccc(C[N@@H+]3C[C@H](O)[C@@H](Oc4cccc(Cl)c4)C3)cc2)n1 ZINC000585268700 557207675 /nfs/dbraw/zinc/20/76/75/557207675.db2.gz DVZWBTUEABCFMN-ZEQRLZLVSA-N 1 0 441.959 3.856 40 0 IHABRO COc1ccc(-c2noc(CN(C)C(=O)C3CC[NH+](Cc4cccc(C)c4)CC3)n2)cc1 ZINC000219407420 557243163 /nfs/dbraw/zinc/24/31/63/557243163.db2.gz ONVRHVVYPYSXAX-UHFFFAOYSA-N 1 0 434.540 3.924 40 0 IHABRO COc1ccc(C[NH+]2CCC([C@H](NC(=O)CC(C)C)c3ccccn3)CC2)cc1CO ZINC000057774004 557263579 /nfs/dbraw/zinc/26/35/79/557263579.db2.gz ZRNQKGITRVAFIG-VWLOTQADSA-N 1 0 425.573 3.698 40 0 IHABRO CC[C@H]1CCCC[N@@H+]1CCCNC(=O)c1ccc(N(C)S(=O)(=O)c2ccccc2)cc1 ZINC000260561399 557264022 /nfs/dbraw/zinc/26/40/22/557264022.db2.gz DCTSBQAGWOIMPR-NRFANRHFSA-N 1 0 443.613 3.896 40 0 IHABRO CC[C@H]1CCCC[N@@H+]1CCCNC(=O)c1ccc(N(C)S(=O)(=O)c2cccs2)cc1 ZINC000260561309 557264094 /nfs/dbraw/zinc/26/40/94/557264094.db2.gz BPMPBPAQNQDSFA-IBGZPJMESA-N 1 0 449.642 3.958 40 0 IHABRO C[C@H]1CCC[N@H+](CCCNC(=O)c2cccc(S(=O)(=O)N(C)c3ccc(F)cc3)c2)C1 ZINC000260565699 557285638 /nfs/dbraw/zinc/28/56/38/557285638.db2.gz SKRIPYGUNNPZOZ-SFHVURJKSA-N 1 0 447.576 3.503 40 0 IHABRO C[C@H]1CC[C@@H]2[N@H+](C1)C[C@H]1[C@@H]3C[C@@H]4[C@@H](CC(=O)[C@H]5C[C@@H](O)CC[C@]45C)[C@@H]3CC[C@@H]1[C@]2(C)O ZINC000100230633 557376316 /nfs/dbraw/zinc/37/63/16/557376316.db2.gz IQDIERHFZVCNRZ-QQRSJXMNSA-N 1 0 429.645 3.886 40 0 IHABRO CN(C)c1ccc(-n2cccc2[C@@H]2[C@@H](c3ccccn3)NC(=S)N2CCC[NH+](C)C)cc1 ZINC000223235842 557449468 /nfs/dbraw/zinc/44/94/68/557449468.db2.gz PAKKEZXUFGMHDG-DNQXCXABSA-N 1 0 448.640 3.863 40 0 IHABRO CN(C)c1ccc(-n2cccc2[C@H]2[C@H](c3ccccn3)NC(=S)N2CCC[NH+](C)C)cc1 ZINC000223235672 557449496 /nfs/dbraw/zinc/44/94/96/557449496.db2.gz PAKKEZXUFGMHDG-ZEQRLZLVSA-N 1 0 448.640 3.863 40 0 IHABRO C[NH+](C)CCCN1C(=S)N[C@H](c2ccccn2)[C@@H]1c1cccn1-c1ccc(Cl)cn1 ZINC000223240002 557450231 /nfs/dbraw/zinc/45/02/31/557450231.db2.gz OJIUYWXRKHTAHU-RTWAWAEBSA-N 1 0 441.004 3.845 40 0 IHABRO CCCCC[NH+](CCCCC)C[C@H](C)NC(=O)c1nn(C)cc1I ZINC000019646973 557522699 /nfs/dbraw/zinc/52/26/99/557522699.db2.gz KCWQBHKLRDEIQS-HNNXBMFYSA-N 1 0 448.393 3.825 40 0 IHABRO Cc1ccccc1N(C)S(=O)(=O)c1cccc(C(=O)NCCC[NH+]2CCC(C)CC2)c1 ZINC000224123291 557564106 /nfs/dbraw/zinc/56/41/06/557564106.db2.gz IUWRYKRAJUDUIE-UHFFFAOYSA-N 1 0 443.613 3.672 40 0 IHABRO Cc1cc(S(=O)(=O)NCc2cccc(C[NH+]3CCCCC3)c2)ccc1N1CCCC1=O ZINC000224679026 557640084 /nfs/dbraw/zinc/64/00/84/557640084.db2.gz HGOZKHFMBKOJAS-UHFFFAOYSA-N 1 0 441.597 3.586 40 0 IHABRO C[C@@H]1CC[C@@H]2[N@H+](C1)C[C@@H]1[C@@H]3C[C@@H]4[C@H](CC(=O)[C@@H]5C[C@H](O)CC[C@]45C)[C@@H]3CC[C@H]1[C@]2(C)O ZINC000242522389 557847721 /nfs/dbraw/zinc/84/77/21/557847721.db2.gz IQDIERHFZVCNRZ-XHSWOHASSA-N 1 0 429.645 3.886 40 0 IHABRO Cc1ccc(NC(=O)CN2CCC(C(=O)NCCc3c[nH]c4ccccc34)CC2)c(C)c1 ZINC000009071950 562966825 /nfs/dbraw/zinc/96/68/25/562966825.db2.gz DKMRWDYERABKBU-UHFFFAOYSA-N 1 0 432.568 3.794 40 0 IHABRO OCCn1cc(-c2ccnc(N3CCCC3)n2)c([C@@H]2CCC[N@H+](CC3CCCCC3)C2)n1 ZINC000019404135 568613189 /nfs/dbraw/zinc/61/31/89/568613189.db2.gz ZKWZRPAWMWHLJO-OAQYLSRUSA-N 1 0 438.620 3.692 40 0 IHABRO CC[NH+]1CCC(CC(=O)N2CCO[C@@H](c3cccc(Cc4ccccc4F)n3)C2)CC1 ZINC000257232783 568680176 /nfs/dbraw/zinc/68/01/76/568680176.db2.gz GMJXNKNBLAIIGO-XMMPIXPASA-N 1 0 425.548 3.833 40 0 IHABRO C[N@H+](Cc1cc(Cl)ccc1OCc1ccccc1)[C@@H]1CC[C@@H](N2CCOCC2)[C@@H]1O ZINC000257242837 568684933 /nfs/dbraw/zinc/68/49/33/568684933.db2.gz IEJUYFKNMRHSSU-CQOQZXRMSA-N 1 0 430.976 3.575 40 0 IHABRO CC1(C)C=C(CC(=O)N2CCO[C@H](c3ccc(Nc4ccccn4)cn3)C2)CC(C)(C)[NH2+]1 ZINC000257278228 568701481 /nfs/dbraw/zinc/70/14/81/568701481.db2.gz OBJDPADDEPJTHG-NRFANRHFSA-N 1 0 435.572 3.987 40 0 IHABRO CCCc1cc(Nc2ncc(C)s2)nc(C2CCN(C(=O)[C@]3(C)CCC[NH2+]3)CC2)n1 ZINC000257305649 568713807 /nfs/dbraw/zinc/71/38/07/568713807.db2.gz SQWNCHMHDUATIX-QFIPXVFZSA-N 1 0 428.606 3.786 40 0 IHABRO O=C1CO[C@]2(CC[N@H+](Cc3cccc(OCc4ccccn4)c3)C2)CN1c1ccccc1 ZINC000257334708 568726281 /nfs/dbraw/zinc/72/62/81/568726281.db2.gz YHBSRMSGOMQNIE-SANMLTNESA-N 1 0 429.520 3.669 40 0 IHABRO Cc1nc2cc([C@@H]3CC[N@H+](Cc4cccnc4)C3)nn2c(C)c1CCC(=O)N1CCCCC1 ZINC000257334592 568726316 /nfs/dbraw/zinc/72/63/16/568726316.db2.gz YGPKSMSPIOOIOW-JOCHJYFZSA-N 1 0 446.599 3.676 40 0 IHABRO O=C(c1ccccc1C[NH+]1CCCCC1)N1CC[C@@]2(CN(Cc3ccccc3)C(=O)O2)C1 ZINC000257337649 568727685 /nfs/dbraw/zinc/72/76/85/568727685.db2.gz YTTHFTNLTZOGSG-SANMLTNESA-N 1 0 433.552 3.910 40 0 IHABRO Cc1nc2cc([C@@H]3CC[N@H+](Cc4ccc(F)cc4)C3)nn2c(C)c1CCC(=O)NC(C)C ZINC000257338611 568727972 /nfs/dbraw/zinc/72/79/72/568727972.db2.gz YYECKKBLKYTOQB-HXUWFJFHSA-N 1 0 437.563 3.932 40 0 IHABRO O=C(c1ccc(OCC[NH+]2CCCC2)cc1)N1CCC[C@H]1c1cccc(-n2ccnc2)n1 ZINC000257342784 568729950 /nfs/dbraw/zinc/72/99/50/568729950.db2.gz ZQDQGYIVRQYIAR-QHCPKHFHSA-N 1 0 431.540 3.719 40 0 IHABRO COc1cccc(Nc2cc(C)[nH+]c([C@@H]3CCCN(CC(=O)Nc4nonc4C)C3)c2)c1 ZINC000257343655 568730167 /nfs/dbraw/zinc/73/01/67/568730167.db2.gz ZTWYRKIOZWUGSB-QGZVFWFLSA-N 1 0 436.516 3.652 40 0 IHABRO CC[NH+](CC)CCCNC(=O)c1nc(-c2ccn(Cc3ccccn3)c2)n2ccccc12 ZINC000306124179 568763008 /nfs/dbraw/zinc/76/30/08/568763008.db2.gz BIHZDXZEJCVHRH-UHFFFAOYSA-N 1 0 430.556 3.708 40 0 IHABRO COCCN1CC[C@@]2(C[N@H+](Cc3ccc(Cl)cc3)C[C@@H]2c2cn(C(C)C)cn2)C1=O ZINC000306125218 568763755 /nfs/dbraw/zinc/76/37/55/568763755.db2.gz CJQSKGUPFAVBAU-OFNKIYASSA-N 1 0 430.980 3.582 40 0 IHABRO CC(C)n1cnc([C@H]2C[N@H+](Cc3ccsc3)C[C@@]23CCN(Cc2ccncc2)C3=O)c1 ZINC000306139317 568771339 /nfs/dbraw/zinc/77/13/39/568771339.db2.gz SUOHZGZVYLOBHQ-QPPBQGQZSA-N 1 0 435.597 3.939 40 0 IHABRO CC(C)n1nccc1[C@@H]1C[N@H+](Cc2ccncc2)C[C@]12CCCN(Cc1ccccn1)C2=O ZINC000306144140 568773698 /nfs/dbraw/zinc/77/36/98/568773698.db2.gz YXCQBAINOFEBNZ-JYFHCDHNSA-N 1 0 444.583 3.662 40 0 IHABRO C[C@H]1CC[C@@H]2[N@H+](C1)C[C@H]1[C@@H]3C[C@H]4[C@@H](CC(=O)[C@@H]5C[C@@H](O)CC[C@]45C)[C@@H]3CC[C@@H]1[C@]2(C)O ZINC000100519702 568791364 /nfs/dbraw/zinc/79/13/64/568791364.db2.gz IQDIERHFZVCNRZ-WYRMSFGHSA-N 1 0 429.645 3.886 40 0 IHABRO C[NH+](C)CCNc1nc(Nc2ccc(C(F)(F)F)cc2Cl)cc(-c2ccncc2)n1 ZINC000329026188 568809722 /nfs/dbraw/zinc/80/97/22/568809722.db2.gz PKHAWDRNCGIOES-UHFFFAOYSA-N 1 0 436.869 3.772 40 0 IHABRO Cc1c(Br)cccc1Nc1cc(-c2ccncc2)nc(NCCC[NH+](C)C)n1 ZINC000329066568 568811033 /nfs/dbraw/zinc/81/10/33/568811033.db2.gz YAZBPZPZMFMCMU-UHFFFAOYSA-N 1 0 441.377 3.561 40 0 IHABRO COCCn1nnnc1[C@@H](CC(C)C)N1CC[NH+](C(c2ccccc2)c2ccccc2)CC1 ZINC000022928835 568877465 /nfs/dbraw/zinc/87/74/65/568877465.db2.gz KNSVJTSWPXFJGH-XMMPIXPASA-N 1 0 448.615 3.814 40 0 IHABRO COc1cccc(CN2CCC[C@H]([C@H]3C[C@H](C(=O)Nc4ccccc4OC)C[N@@H+]3C)C2)c1 ZINC000248130542 569207180 /nfs/dbraw/zinc/20/71/80/569207180.db2.gz NCDNKBWKCYFGNK-AWRGLXIESA-N 1 0 437.584 3.875 40 0 IHABRO C[C@@H]1Cc2cc(C[N@@H+]3CCC[C@H]([C@@H](NC(=O)[C@@H]4CCCO4)c4ccccn4)C3)ccc2O1 ZINC000253594336 569208968 /nfs/dbraw/zinc/20/89/68/569208968.db2.gz YNDJUFYEHGEVFJ-NQGPINQYSA-N 1 0 435.568 3.654 40 0 IHABRO C[C@@H]1Cc2cc(C[N@@H+]3CCC[C@](Cc4ccccc4-c4cncnc4)(C(N)=O)C3)ccc2O1 ZINC000253594218 569208988 /nfs/dbraw/zinc/20/89/88/569208988.db2.gz SVTOYUQVPXKJDV-XHCCPWGMSA-N 1 0 442.563 3.777 40 0 IHABRO CCN(CC)S(=O)(=O)c1ccc(NC(=O)C2CC[NH+](Cc3ccc(F)cc3)CC2)cc1 ZINC000009063630 569220030 /nfs/dbraw/zinc/22/00/30/569220030.db2.gz CUXLVAPGVPRQBL-UHFFFAOYSA-N 1 0 447.576 3.707 40 0 IHABRO Cc1nc([C@@]2(O)CCCN(C(=O)C[NH+]3CCCCC3)CC2)sc1COc1ccccc1 ZINC000019705284 569234130 /nfs/dbraw/zinc/23/41/30/569234130.db2.gz TZFAHWSOVZAIRA-XMMPIXPASA-N 1 0 443.613 3.717 40 0 IHABRO CC(C)[N@@H+]1CC[C@@H](c2c(CNC(=O)c3cc(C(F)(F)F)n[nH]3)cnn2-c2ccccc2)C1 ZINC000019707991 569234672 /nfs/dbraw/zinc/23/46/72/569234672.db2.gz RYYTYIMQJDYMAX-OAHLLOKOSA-N 1 0 446.477 3.742 40 0 IHABRO CCN(CC)C(=O)C[N@H+](CC)[C@@H]1CCO[C@H](c2ccc(C(=O)Nc3nccs3)cc2)C1 ZINC000019712689 569235371 /nfs/dbraw/zinc/23/53/71/569235371.db2.gz XSTZGXCXQKAJCZ-UXHICEINSA-N 1 0 444.601 3.806 40 0 IHABRO O=C1CCCC[C@@H]2[C@H](CC[N@@H+]2Cc2ccnc(N3CCCC3)n2)N1Cc1ccccc1F ZINC000019713122 569235433 /nfs/dbraw/zinc/23/54/33/569235433.db2.gz OBMGXSKYDQLOGZ-PKTZIBPZSA-N 1 0 437.563 3.762 40 0 IHABRO COc1cc2c(cc1C[N@@H+]1[C@H](Cc3ccccc3)C[C@@H]3NC(=O)CCCC[C@H]31)OCCO2 ZINC000019713898 569235799 /nfs/dbraw/zinc/23/57/99/569235799.db2.gz FJLWNPAHMBQGLH-BHIFYINESA-N 1 0 436.552 3.711 40 0 IHABRO COC[C@@]1(C[NH3+])[C@H](S(=O)(=O)c2ccc(Cl)cc2)[C@H]1c1ccc(Br)cc1 ZINC000242464038 569327790 /nfs/dbraw/zinc/32/77/90/569327790.db2.gz DTPFLKOMZAQSHM-KZNAEPCWSA-N 1 0 444.778 3.634 40 0 IHABRO COc1ccc(C[N@@H+]2CC[C@H](c3ncc(C(=O)NCc4cccc(OC)c4)c(C)n3)C2)cc1 ZINC000019758241 569328687 /nfs/dbraw/zinc/32/86/87/569328687.db2.gz GPIMXZJDMRITEF-NRFANRHFSA-N 1 0 446.551 3.722 40 0 IHABRO CC(C)(C)OC(=O)N[C@@]1(C[NH3+])[C@H](S(=O)(=O)c2ccccc2)[C@H]1c1cccc(Cl)c1 ZINC000242687464 569462128 /nfs/dbraw/zinc/46/21/28/569462128.db2.gz UGWFIKWKIQAQFF-DBXWQHBBSA-N 1 0 436.961 3.502 40 0 IHABRO C[NH+](C)Cc1ccccc1-c1ccc2n(c1=O)C[C@H]1C[C@@H]2CN(C(=O)c2ccc(F)cc2)C1 ZINC000004237217 291367690 /nfs/dbraw/zinc/36/76/90/291367690.db2.gz LQGZCLBYELIKBS-GHTZIAJQSA-N 1 0 445.538 3.976 40 0 biogenic,in-vitro IHABRO CC(=O)N1CC[NH+](C[C@@H]2C=C(C)[C@H](Cc3nnc(-c4ccncc4)o3)C[C@H]2C(C)C)CC1 ZINC000035442644 519585635 /nfs/dbraw/zinc/58/56/35/519585635.db2.gz CKHJNUBIZXDSLA-VABKMULXSA-N 1 0 437.588 3.693 40 0 biogenic,in-vitro IHABRO CCOc1ncc(C2(O)[C@@H]3CCC[C@H]2C[N@@H+](Cc2cccc4ncccc24)C3)c(OCC)n1 ZINC000012181062 521611036 /nfs/dbraw/zinc/61/10/36/521611036.db2.gz PGSQLUSPRJECJT-NJEHHLDASA-N 1 0 448.567 3.942 40 0 IHABRO COc1cc(C[NH2+]CCCSc2nnnn2C)ccc1OCc1cccc(Cl)c1 ZINC000022109405 522450664 /nfs/dbraw/zinc/45/06/64/522450664.db2.gz RLITXAQPDFQZMA-UHFFFAOYSA-N 1 0 433.965 3.723 40 0 IHABRO Fc1ccc(COc2ccc(Br)cc2C[NH2+]CCCN2CCOCC2)cc1 ZINC000022074078 526341790 /nfs/dbraw/zinc/34/17/90/526341790.db2.gz AZJKXWUTZWWAQX-UHFFFAOYSA-N 1 0 437.353 3.979 40 0 IHABRO c1[nH]c2ccccc2c1C[N@@H+]1CCC[C@H]1c1nc(-c2ccnc(N3CCOCC3)c2)no1 ZINC000035424601 526392135 /nfs/dbraw/zinc/39/21/35/526392135.db2.gz KIIFIRZZVMMQOQ-NRFANRHFSA-N 1 0 430.512 3.787 40 0 biogenic,in-vitro IHABRO O=C(C[N@H+]1CCC[C@H](c2cccc(-c3cccc(C(F)(F)F)c3)n2)C1)N1CCOCC1 ZINC000072348727 526757424 /nfs/dbraw/zinc/75/74/24/526757424.db2.gz WGFZRAAQSXMCGY-SFHVURJKSA-N 1 0 433.474 3.806 40 0 IHABRO O=C(N[C@H]1CCc2ccc(S(=O)(=O)NCCC[NH+]3CCCCCC3)cc21)C1CCCC1 ZINC000072345808 527071542 /nfs/dbraw/zinc/07/15/42/527071542.db2.gz POQDOKUSCWXPPR-QHCPKHFHSA-N 1 0 447.645 3.525 40 0 IHABRO Cc1nc([C@H]2CCCCN2C(=O)C[NH+]2CCCCC2)ncc1C(=O)Nc1ccc(F)cc1 ZINC000019765101 527071958 /nfs/dbraw/zinc/07/19/58/527071958.db2.gz LKVHEXOYCWMUAO-OAQYLSRUSA-N 1 0 439.535 3.716 40 0 IHABRO CCN(CC)S(=O)(=O)c1ccc(NC(=O)C2CC[NH+](Cc3ccccc3C)CC2)cc1 ZINC000039747991 556438358 /nfs/dbraw/zinc/43/83/58/556438358.db2.gz FZDAGUDGROQXDQ-UHFFFAOYSA-N 1 0 443.613 3.876 40 0 IHABRO CC[C@H]1CCCC[N@@H+]1CCCNC(=O)c1ccc(NS(=O)(=O)c2ccccc2)cc1 ZINC000013672460 556553020 /nfs/dbraw/zinc/55/30/20/556553020.db2.gz SFPIKZCEUCWMKD-NRFANRHFSA-N 1 0 429.586 3.872 40 0 IHABRO COc1cc(C[NH2+]CCc2ccc(S(N)(=O)=O)cc2)ccc1OCc1ccc(C)cc1 ZINC000016292476 556598116 /nfs/dbraw/zinc/59/81/16/556598116.db2.gz VLPAMQOGVZHEPY-UHFFFAOYSA-N 1 0 440.565 3.562 40 0 IHABRO COc1cc(C[NH2+][C@@H](C)C23CC4CC(CC(C4)C2)C3)ccc1OCC(=O)N1CCOCC1 ZINC000016576163 556616196 /nfs/dbraw/zinc/61/61/96/556616196.db2.gz MGHXSEQTMYHVQE-FJDLLSKQSA-N 1 0 442.600 3.627 40 0 IHABRO CC[C@@H](NC(=O)C1CC[NH+](Cc2ccc(F)cc2)CC1)c1ccc(S(C)(=O)=O)cc1 ZINC000044856996 556672890 /nfs/dbraw/zinc/67/28/90/556672890.db2.gz XDXYSYDLPSMXBV-JOCHJYFZSA-N 1 0 432.561 3.709 40 0 IHABRO CC(C)(C)C(=O)N1CCC[C@@H](c2cc(=O)[nH]c(C3CC[NH+](Cc4ccsc4)CC3)n2)C1 ZINC000019081220 556696084 /nfs/dbraw/zinc/69/60/84/556696084.db2.gz BWSMLZPONQKOOP-LJQANCHMSA-N 1 0 442.629 3.963 40 0 IHABRO COc1ccc(CNC(=O)C[N@@H+]2CCC[C@@](O)(COc3cc(C)ccc3Cl)CC2)cc1 ZINC000257261937 556712712 /nfs/dbraw/zinc/71/27/12/556712712.db2.gz LJJLVYJJHLWSGC-DEOSSOPVSA-N 1 0 446.975 3.569 40 0 IHABRO Cc1ccsc1C[N@@H+]1CCc2nc([C@@H]3CCCN3C(=O)C3CCCCC3)[nH]c(=O)c2C1 ZINC000019238669 556723576 /nfs/dbraw/zinc/72/35/76/556723576.db2.gz XYQPQAOGDURNBX-FQEVSTJZSA-N 1 0 440.613 3.942 40 0 IHABRO Cc1ccsc1C[N@@H+]1CCc2nc([C@H]3CCCN3C(=O)Cc3ccccc3)[nH]c(=O)c2C1 ZINC000019238682 556723752 /nfs/dbraw/zinc/72/37/52/556723752.db2.gz IUXUWAAEYVJJAH-OAQYLSRUSA-N 1 0 448.592 3.604 40 0 IHABRO COc1ccccc1C[N@@H+]1CCC[C@H](c2nn(C)cc2-c2ccnc(N3CCCC3)n2)C1 ZINC000019290183 556730044 /nfs/dbraw/zinc/73/00/44/556730044.db2.gz JVDZRRHLBCPQAF-FQEVSTJZSA-N 1 0 432.572 3.866 40 0 IHABRO COc1ccc(NC(=S)N(CC[NH+](C)C)Cc2cc3cc(C)c(C)cc3[nH]c2=O)cc1 ZINC000000880669 556732512 /nfs/dbraw/zinc/73/25/12/556732512.db2.gz XEKFQLVZCRWYFE-UHFFFAOYSA-N 1 0 438.597 3.914 40 0 IHABRO O[C@@H](C[NH+]1CCC2(CC1)C[C@@H](O)c1cc(Cl)ccc1O2)c1ccc2c(c1)OCCCO2 ZINC000019345570 556742599 /nfs/dbraw/zinc/74/25/99/556742599.db2.gz LVSJIPRAZOCYOB-UXHICEINSA-N 1 0 445.943 3.885 40 0 IHABRO O=C(Cc1ccccc1)N1CCCC[C@H]1c1nc2c(c(=O)[nH]1)C[N@H+](Cc1cccs1)CC2 ZINC000019370240 556747736 /nfs/dbraw/zinc/74/77/36/556747736.db2.gz MKFONCWCVJHGJC-QFIPXVFZSA-N 1 0 448.592 3.686 40 0 IHABRO CC(C)c1ncc(C[NH2+][C@H](Cc2cc(=O)[nH]c(-c3ccccn3)n2)c2ccccc2)cn1 ZINC000019454136 556764546 /nfs/dbraw/zinc/76/45/46/556764546.db2.gz ZGQRDBDFJLWDSY-JOCHJYFZSA-N 1 0 426.524 3.819 40 0 IHABRO CC1(C)CC(N(Cc2ccc(F)cc2)Cc2cnc(N3CCOCC3)nc2)CC(C)(C)[NH2+]1 ZINC000019460995 556767457 /nfs/dbraw/zinc/76/74/57/556767457.db2.gz ZMMRVBKIFKLAAR-UHFFFAOYSA-N 1 0 441.595 3.764 40 0 IHABRO CC(C)[N@@H+]1CCc2c(nc([C@@H]3CCCCN3C(=O)c3ccc4c(c3)C[C@H](C)O4)[nH]c2=O)C1 ZINC000019497953 556770358 /nfs/dbraw/zinc/77/03/58/556770358.db2.gz CLVONTLHCYZYFV-KKSFZXQISA-N 1 0 436.556 3.640 40 0 IHABRO CCC(=O)N[C@H]1c2ccccc2CC[C@]12C[N@H+](Cc1ccccc1)C[C@@H]2C(=O)NC(C)C ZINC000019499285 556771245 /nfs/dbraw/zinc/77/12/45/556771245.db2.gz SPTBKQXXKNZLTF-NRRYGQPISA-N 1 0 433.596 3.843 40 0 IHABRO CCc1ncc(C[N@@H+]2CCC[C@](Cc3ccccc3-c3cccnc3)(C(=O)NC)C2)cn1 ZINC000019523374 556780860 /nfs/dbraw/zinc/78/08/60/556780860.db2.gz ASBXTLYNTKVWIP-AREMUKBSSA-N 1 0 429.568 3.672 40 0 IHABRO CC[N@H+](Cc1c2nccnc2[nH]c1C1CCN(C(=O)C2CCC2)CC1)Cc1ccncc1 ZINC000019526655 556785081 /nfs/dbraw/zinc/78/50/81/556785081.db2.gz ONSPXWMHBHUNLY-UHFFFAOYSA-N 1 0 432.572 3.881 40 0 IHABRO COc1cccc(OC)c1C[N@@H+]1CC[C@@](Cc2cccc(-c3ccncc3)c2)(C(N)=O)C1 ZINC000019566992 556807351 /nfs/dbraw/zinc/80/73/51/556807351.db2.gz OZIPRKJAOVBWDP-SANMLTNESA-N 1 0 431.536 3.686 40 0 IHABRO COc1cccc(C[N@@H+]2CCC[C@@H](c3n[nH]cc3-c3ccnc(N4CCCC4)n3)C2)c1OC ZINC000019567763 556807782 /nfs/dbraw/zinc/80/77/82/556807782.db2.gz LFIMDXPIJQPDOG-GOSISDBHSA-N 1 0 448.571 3.864 40 0 IHABRO CC[N@@H+]1CCC[C@H]1CN(Cc1cc2ccc(C)c(C)c2[nH]c1=O)C(=S)NCC(C)C ZINC000004217064 556821305 /nfs/dbraw/zinc/82/13/05/556821305.db2.gz SDHVSIPYBFUEHI-NRFANRHFSA-N 1 0 428.646 3.962 40 0 IHABRO CN(CCC[NH+]1CCCCC1)C(=O)c1cc(-c2ccccn2)c(N2CCOCC2)s1 ZINC000019586086 556822926 /nfs/dbraw/zinc/82/29/26/556822926.db2.gz CFANZTRSOGDQMQ-UHFFFAOYSA-N 1 0 428.602 3.595 40 0 IHABRO CNC(=O)[C@@]1(Cc2ccccc2-c2cccnc2)CCC[N@H+](Cc2cccnc2NC)C1 ZINC000019592039 556827933 /nfs/dbraw/zinc/82/79/33/556827933.db2.gz GIXKLNDPYSIOQI-AREMUKBSSA-N 1 0 429.568 3.756 40 0 IHABRO COc1ccc(NC(=O)N(CCC[NH+](C)C)Cc2cc3cc(OC)ccc3[nH]c2=O)cc1 ZINC000008582852 556842337 /nfs/dbraw/zinc/84/23/37/556842337.db2.gz JXIMEEBADSAJND-UHFFFAOYSA-N 1 0 438.528 3.531 40 0 IHABRO COCCc1ncc(C[N@@H+]2CCC[C@H](c3nc(N(C)C)ncc3-c3ccccc3)C2)cn1 ZINC000019694137 556849491 /nfs/dbraw/zinc/84/94/91/556849491.db2.gz DTDIXHIUHRYMRC-NRFANRHFSA-N 1 0 432.572 3.568 40 0 IHABRO CC(=O)N1CCO[C@H](c2c3ccccc3sc2C(=O)NCC[NH+](C(C)C)C(C)C)C1 ZINC000019696906 556854033 /nfs/dbraw/zinc/85/40/33/556854033.db2.gz OXJHDVHLACRRTB-IBGZPJMESA-N 1 0 431.602 3.670 40 0 IHABRO CNc1nc([C@H]2CCCCN2C(=O)CC2CC(C)(C)[NH2+]C(C)(C)C2)nc2c1CCN(C)C2 ZINC000019708671 556869785 /nfs/dbraw/zinc/86/97/85/556869785.db2.gz VIEGKRPHYOQAMZ-HXUWFJFHSA-N 1 0 442.652 3.507 40 0 IHABRO CNc1nc([C@@H]2CCC[N@H+](C)C2)nc2c1CCN(C(=O)c1cc(C3CCCCC3)no1)C2 ZINC000019708800 556870183 /nfs/dbraw/zinc/87/01/83/556870183.db2.gz HUMMKJCAHVEHAW-QGZVFWFLSA-N 1 0 438.576 3.562 40 0 IHABRO CC(=O)N1CCc2nc([C@@H]3CCC[N@@H+](C)C3)nc(NCC(C)(C)c3ccc(F)cc3)c2C1 ZINC000019711317 556875463 /nfs/dbraw/zinc/87/54/63/556875463.db2.gz MRHMRXHTASDCMY-GOSISDBHSA-N 1 0 439.579 3.719 40 0 IHABRO Cc1nc([C@@H]2CCC[N@H+](Cc3ccccn3)C2)nc2c1CCCN2CCc1ccccn1 ZINC000019752970 556896643 /nfs/dbraw/zinc/89/66/43/556896643.db2.gz HDVDQUZEDMRYJS-OAQYLSRUSA-N 1 0 428.584 3.950 40 0 IHABRO Cc1nc(C2=CC[N@H+](C[C@H](O)c3ccc4ccccc4c3)CC2)nc(N2CCOCC2)c1C ZINC000072339516 556911789 /nfs/dbraw/zinc/91/17/89/556911789.db2.gz PYVWDAJBPIPGFO-VWLOTQADSA-N 1 0 444.579 3.906 40 0 IHABRO COc1cccc(-c2noc([C@H]3CC[N@H+](Cc4cc(OC)c(OC)c(OC)c4)C3)n2)c1 ZINC000072369876 556933722 /nfs/dbraw/zinc/93/37/22/556933722.db2.gz ZSVVMOUBWZUQNN-KRWDZBQOSA-N 1 0 425.485 3.761 40 0 IHABRO COc1ccc([C@H]2[C@H](NC(=O)c3ccc(C)cc3)C(=O)N/[N+]2=C\c2ccc(Cl)cc2)cc1 ZINC000409057314 556934566 /nfs/dbraw/zinc/93/45/66/556934566.db2.gz JRGROZKRZOXDKF-WAUWHALJSA-O 1 0 448.930 3.673 40 0 IHABRO COCCNC(=O)c1sc2ccccc2c1C[C@@H]1CCCC[N@@H+]1Cc1cn(C)nc1C ZINC000072370560 556935439 /nfs/dbraw/zinc/93/54/39/556935439.db2.gz LBDJBTPINQEPAT-IBGZPJMESA-N 1 0 440.613 3.917 40 0 IHABRO COc1ccc(C(=O)N[C@H]2C(=O)N/[N+](=C\c3ccccc3C)[C@H]2c2ccc(Cl)cc2)cc1 ZINC000409059079 556936368 /nfs/dbraw/zinc/93/63/68/556936368.db2.gz OVBONPFCSQLIQT-WSBKAMHLSA-O 1 0 448.930 3.673 40 0 IHABRO COc1ccccc1/C=[N+]1\NC(=O)[C@H](NC(=O)c2ccc(C)cc2)[C@@H]1c1ccc(Cl)cc1 ZINC000409059049 556936391 /nfs/dbraw/zinc/93/63/91/556936391.db2.gz QQLKESJOFZBTMK-WSBKAMHLSA-O 1 0 448.930 3.673 40 0 IHABRO Cc1cnc(CCNC(=O)C2(Cc3cccc([C@@H]4CCC[N@@H+](C)C4)c3)CCOCC2)s1 ZINC000072372263 556941928 /nfs/dbraw/zinc/94/19/28/556941928.db2.gz BBFOFFVPGLFYTR-JOCHJYFZSA-N 1 0 441.641 3.959 40 0 IHABRO CCOc1ccc(/C=[N+]2\NC(=O)[C@H](NC(=O)c3ccc(Cl)cc3)[C@@H]2c2ccccc2)cc1 ZINC000409061173 556943014 /nfs/dbraw/zinc/94/30/14/556943014.db2.gz XQUSNTQFAPMSPS-WYAYVQQHSA-O 1 0 448.930 3.755 40 0 IHABRO O=C(C[N@@H+]1CCC[C@H](c2cc(=O)n3c(n2)CCCCC3)C1)N1CCC[C@H](c2ccccc2)C1 ZINC000072373064 556945332 /nfs/dbraw/zinc/94/53/32/556945332.db2.gz PUBIPHYXRHOIBJ-GOTSBHOMSA-N 1 0 448.611 3.555 40 0 IHABRO Cc1ccc([C@H](CNc2cc(Cn3ncc4ccccc4c3=O)nc(C)n2)[NH+](C)C)cc1 ZINC000072373243 556945760 /nfs/dbraw/zinc/94/57/60/556945760.db2.gz QJKJXXWUYLPTPL-QHCPKHFHSA-N 1 0 428.540 3.566 40 0 IHABRO Cc1ccc(/C=[N+]2\NC(=O)[C@H](NC(=O)c3ccc(Cl)cc3)[C@@H]2c2ccc(C)cc2)cc1 ZINC000409073835 556946743 /nfs/dbraw/zinc/94/67/43/556946743.db2.gz TZDSJLUCLQKCAP-WSBKAMHLSA-O 1 0 432.931 3.973 40 0 IHABRO C[NH+]1CCC(Nc2n[nH]c3nc([C@@H]4CCCN4C(=O)Cc4ccc(F)cc4)ccc23)CC1 ZINC000072374523 556948075 /nfs/dbraw/zinc/94/80/75/556948075.db2.gz GDADMPQISJLPDM-NRFANRHFSA-N 1 0 436.535 3.509 40 0 IHABRO Nc1ncc(-c2cccc(C(F)(F)F)c2)c([C@H]2CCCCN2C(=O)C[NH+]2CCCC2)n1 ZINC000072377100 556955770 /nfs/dbraw/zinc/95/57/70/556955770.db2.gz ATOAKSXYYHSQPV-GOSISDBHSA-N 1 0 433.478 3.894 40 0 IHABRO O=c1cc([C@@H]2CCC[N@H+](Cc3ccc(Sc4ncccn4)o3)C2)nc(-c2ccncc2)[nH]1 ZINC000072392977 556964464 /nfs/dbraw/zinc/96/44/64/556964464.db2.gz FGYYZTMRYHHOEN-QGZVFWFLSA-N 1 0 446.536 3.746 40 0 IHABRO CCOc1ccc(C[NH+]2CCC([C@@H]3C[C@H](C(F)(F)F)n4ncnc4N3)CC2)cc1OC ZINC000072395699 556968057 /nfs/dbraw/zinc/96/80/57/556968057.db2.gz WHRPJWYOBAFUSI-QFBILLFUSA-N 1 0 439.482 3.885 40 0 IHABRO COc1cc(CNCC[NH2+]CCO)cc(Cl)c1OCc1ccc(Cl)cc1Cl ZINC000022942543 557053777 /nfs/dbraw/zinc/05/37/77/557053777.db2.gz ISALSIIWLIOJBV-UHFFFAOYSA-N 1 0 433.763 3.906 40 0 IHABRO CCOc1cc(C[NH2+]CCc2ccc(S(N)(=O)=O)cc2)ccc1OCc1cccs1 ZINC000022076353 557173550 /nfs/dbraw/zinc/17/35/50/557173550.db2.gz NDXCFZOKHGELDI-UHFFFAOYSA-N 1 0 446.594 3.706 40 0 IHABRO COc1cccc(-c2ccc3ccc(-n4ccc(C(=O)N5CC[C@H]([NH+](C)C)C5)n4)n3c2)c1 ZINC000096155466 557179775 /nfs/dbraw/zinc/17/97/75/557179775.db2.gz OQFXKYVXHXKMQX-NRFANRHFSA-N 1 0 429.524 3.577 40 0 IHABRO C[N@H+](Cc1ccccc1)[C@@H]1[C@@H](O)[C@H](Oc2cccc(F)c2)C[C@H]1NC(=O)OC(C)(C)C ZINC000585261657 557195091 /nfs/dbraw/zinc/19/50/91/557195091.db2.gz XSEWERGEEHXDKV-CZYKHXBRSA-N 1 0 430.520 3.732 40 0 IHABRO C[N@H+](Cc1ccccc1)[C@@H]1[C@@H](O)[C@H](Oc2ccccc2F)C[C@H]1NC(=O)OC(C)(C)C ZINC000585261659 557195138 /nfs/dbraw/zinc/19/51/38/557195138.db2.gz DXKZYZCIMMCKDC-YJMBLLCNSA-N 1 0 430.520 3.732 40 0 IHABRO Cc1ccc(NS(=O)(=O)c2cc(C(=O)NCCC[NH+]3CCCCC3)ccc2C)cc1 ZINC000010112037 557204505 /nfs/dbraw/zinc/20/45/05/557204505.db2.gz LXDIFQKLHDUODR-UHFFFAOYSA-N 1 0 429.586 3.710 40 0 IHABRO COCCOc1cc(C[N@@H+]2CCC[C@@](O)(COc3ccc(C)cc3)CC2)ccc1OC ZINC000585270178 557214302 /nfs/dbraw/zinc/21/43/02/557214302.db2.gz HOGNUKYWOCMVJA-VWLOTQADSA-N 1 0 429.557 3.825 40 0 IHABRO Cc1ccn(CCOc2ccc(C[NH+]3CCC(O)(COc4ccc(F)cc4)CC3)cc2)n1 ZINC000585271810 557216323 /nfs/dbraw/zinc/21/63/23/557216323.db2.gz CVIOBZOWQHPGGM-UHFFFAOYSA-N 1 0 439.531 3.816 40 0 IHABRO Cc1nccn1CCOc1ccc(C[NH+]2CCC(O)(COc3ccc(F)cc3)CC2)cc1 ZINC000585272101 557216777 /nfs/dbraw/zinc/21/67/77/557216777.db2.gz FPBQTLOCZJBLGP-UHFFFAOYSA-N 1 0 439.531 3.816 40 0 IHABRO CCc1nccn1CCOc1cccc(C[N@@H+]2CCC[C@@](O)(COc3ccccc3)C2)c1 ZINC000585272029 557216785 /nfs/dbraw/zinc/21/67/85/557216785.db2.gz DYYBUVZNMMFOSN-SANMLTNESA-N 1 0 435.568 3.930 40 0 IHABRO CC(=O)Nc1ccc(C[N@@H+]2CCc3[nH]c4cc(-c5cc(C)oc5C)nn4c(=O)c3C2)cc1 ZINC000100142936 557242560 /nfs/dbraw/zinc/24/25/60/557242560.db2.gz KWZIAMBZBPQEJQ-UHFFFAOYSA-N 1 0 431.496 3.828 40 0 IHABRO COc1cccc(-c2noc(CN(C)C(=O)C3CC[NH+](Cc4ccccc4F)CC3)n2)c1 ZINC000219424686 557244536 /nfs/dbraw/zinc/24/45/36/557244536.db2.gz UIQOIPQMNZXKCY-UHFFFAOYSA-N 1 0 438.503 3.755 40 0 IHABRO Cc1nc([C@H](Cc2c[nH]c3ccccc23)NC(=O)CCC[NH+]2CCCC2)cc(N(C)C)n1 ZINC000057775154 557265067 /nfs/dbraw/zinc/26/50/67/557265067.db2.gz OSGUQWJKTPTNIA-QFIPXVFZSA-N 1 0 434.588 3.608 40 0 IHABRO O=C(NCCCN1CCOCC1)c1ccc(C[NH+]2CCC(Cc3ccccc3)CC2)cc1 ZINC000219961822 557272721 /nfs/dbraw/zinc/27/27/21/557272721.db2.gz UZYQCXDUZPWZHJ-UHFFFAOYSA-N 1 0 435.612 3.593 40 0 IHABRO COc1ccc2c(c1)[C@H](O)CC1(CC[NH+](C[C@H](O)c3ccc(Br)cc3)CC1)O2 ZINC000013998252 557402944 /nfs/dbraw/zinc/40/29/44/557402944.db2.gz NZSQSJHSOGLQLC-UXHICEINSA-N 1 0 448.357 3.842 40 0 IHABRO C[NH+](C)CCCN1C(=S)N[C@@H](c2ccccn2)[C@H]1c1cccn1-c1ccc(Cl)cn1 ZINC000223240060 557450284 /nfs/dbraw/zinc/45/02/84/557450284.db2.gz OJIUYWXRKHTAHU-LEWJYISDSA-N 1 0 441.004 3.845 40 0 IHABRO COc1ccc(Cn2nnnc2[C@H](c2ccc(C)cc2)N2CC[NH+](C3CCCC3)CC2)cc1 ZINC000019367035 557499171 /nfs/dbraw/zinc/49/91/71/557499171.db2.gz YBVAHNMGJMBORJ-VWLOTQADSA-N 1 0 446.599 3.688 40 0 IHABRO CCC(C)(C)n1nnnc1[C@H](c1ccc(OC)cc1)N1CC[NH+](C2CCCCC2)CC1 ZINC000020140039 557515710 /nfs/dbraw/zinc/51/57/10/557515710.db2.gz IYHSVYSADCDNGI-QFIPXVFZSA-N 1 0 426.609 3.867 40 0 IHABRO CCCn1c2ccc(S(=O)(=O)NCc3cccc(C[NH+]4CCCC4)c3)cc2sc1=O ZINC000224641801 557634886 /nfs/dbraw/zinc/63/48/86/557634886.db2.gz XTRSPUCKJOYXHB-UHFFFAOYSA-N 1 0 445.610 3.547 40 0 IHABRO CC(C)n1c2ccc(S(=O)(=O)NCc3cccc(C[NH+]4CCCC4)c3)cc2sc1=O ZINC000224641726 557634944 /nfs/dbraw/zinc/63/49/44/557634944.db2.gz OASJQEJLDHWTSX-UHFFFAOYSA-N 1 0 445.610 3.718 40 0 IHABRO Cc1ccc(N2CC[NH+](C[C@H]3C(=O)O[C@@H]4CC5=CCC[C@@H](C)[C@@]5(C)[C@H](O)[C@@H]43)CC2)c(C)c1 ZINC000061997568 557829931 /nfs/dbraw/zinc/82/99/31/557829931.db2.gz SVKLPRDZURGQKV-SIWUVWLXSA-N 1 0 438.612 3.710 40 0 IHABRO Cc1cnn(CCOc2cccc(C[NH+]3CCC(O)(COc4ccc(C)cc4)CC3)c2)c1 ZINC000585270549 568617212 /nfs/dbraw/zinc/61/72/12/568617212.db2.gz FQQQCMDBDACBDO-UHFFFAOYSA-N 1 0 435.568 3.985 40 0 IHABRO CC(C)(C)OC(=O)N[C@@H]1CC[C@@H](Oc2ccccc2)[C@H](O)[C@H]1[NH+]1CCC(F)(F)CC1 ZINC000257246385 568686740 /nfs/dbraw/zinc/68/67/40/568686740.db2.gz ITXIMIKGKXHGON-YRXWBPOGSA-N 1 0 426.504 3.582 40 0 IHABRO COc1cccc(Nc2cc(C)[nH+]c([C@@H]3CCN(S(=O)(=O)c4c(C)noc4C)C3)c2)c1 ZINC000257267157 568696490 /nfs/dbraw/zinc/69/64/90/568696490.db2.gz MGEDTFDJSQNIOQ-QGZVFWFLSA-N 1 0 442.541 3.925 40 0 IHABRO C[N@H+](CCC(=O)N1CCC[C@H]1c1cncc(Cc2cccc(F)c2)n1)Cc1ccccn1 ZINC000257272116 568698598 /nfs/dbraw/zinc/69/85/98/568698598.db2.gz NBCYGUXJGWSXOQ-DEOSSOPVSA-N 1 0 433.531 3.787 40 0 IHABRO CCOc1ccc(CN2CCO[C@@H](c3cccc(Nc4cccc(C)n4)n3)C2)cc1CO ZINC000257294802 568708836 /nfs/dbraw/zinc/70/88/36/568708836.db2.gz QVUSUMZCGVLXJY-HSZRJFAPSA-N 1 0 434.540 3.993 40 0 IHABRO Cc1cc(OC[C@@]2(CC(=O)N3CCOCC3)CCC[N@H+](Cc3ccc[nH]3)C2)ccc1Cl ZINC000257295647 568709200 /nfs/dbraw/zinc/70/92/00/568709200.db2.gz QZHARVXVKCOANN-XMMPIXPASA-N 1 0 445.991 3.887 40 0 IHABRO O=C(C1CC[NH+](Cc2cccnc2)CC1)N1CCC[C@@H]1c1nc(Cc2ccc(F)cc2)n[nH]1 ZINC000257309822 568715354 /nfs/dbraw/zinc/71/53/54/568715354.db2.gz UCNHZXVEGFJZLG-JOCHJYFZSA-N 1 0 448.546 3.505 40 0 IHABRO C[N@H+](Cc1ccccc1)[C@@H]1[C@@H](O)[C@H](Oc2ccc(F)c(F)c2)C[C@H]1NC(=O)OC(C)(C)C ZINC000257321382 568720568 /nfs/dbraw/zinc/72/05/68/568720568.db2.gz WBKWNHLBKDAPSU-CZYKHXBRSA-N 1 0 448.510 3.871 40 0 IHABRO COC[C@]1(C[NH3+])[C@H](c2ccc(Br)cc2)[C@@H]1S(=O)(=O)c1ccc(Cl)cc1 ZINC000218240181 568741021 /nfs/dbraw/zinc/74/10/21/568741021.db2.gz DTPFLKOMZAQSHM-FGTMMUONSA-N 1 0 444.778 3.634 40 0 IHABRO CC(C)(C)OC(=O)N[C@]1(C[NH3+])[C@H](c2cccc(Cl)c2)[C@@H]1S(=O)(=O)c1ccccc1 ZINC000218631910 568761913 /nfs/dbraw/zinc/76/19/13/568761913.db2.gz UGWFIKWKIQAQFF-LVCYWYKZSA-N 1 0 436.961 3.502 40 0 IHABRO Cc1ccc(C[N@@H+]2C[C@H](c3cccnc3)[C@]3(C2)OCCN(Cc2ccccc2)C3=O)s1 ZINC000306123354 568762502 /nfs/dbraw/zinc/76/25/02/568762502.db2.gz AKWSGNDEJDIKAF-NOZRDPDXSA-N 1 0 433.577 3.849 40 0 IHABRO O=C1N(Cc2ccccc2)CCO[C@]12C[N@H+](Cc1ccccc1F)C[C@@H]2c1cccnc1 ZINC000306144496 568773834 /nfs/dbraw/zinc/77/38/34/568773834.db2.gz ZGQGJEDOAQAVAC-BVAGGSTKSA-N 1 0 431.511 3.618 40 0 IHABRO C[NH+](C)CCCNc1nc(Nc2c(F)cccc2C(F)(F)F)cc(-c2ccccn2)n1 ZINC000328985664 568808636 /nfs/dbraw/zinc/80/86/36/568808636.db2.gz HTXIKJYKBVZIGR-UHFFFAOYSA-N 1 0 434.441 3.648 40 0 IHABRO O=S1(=O)CC[C@H](N(CC[NH2+]Cc2cccc(Cl)c2)Cc2ccc(Cl)cc2)C1 ZINC000575421389 568863160 /nfs/dbraw/zinc/86/31/60/568863160.db2.gz PZQXPLIHRWFUPJ-FQEVSTJZSA-N 1 0 427.397 3.772 40 0 IHABRO O=C(N[C@H](c1ccccn1)[C@H]1CCC[N@H+](Cc2ccccc2-n2cccn2)C1)[C@H]1CCCO1 ZINC000247520366 569205924 /nfs/dbraw/zinc/20/59/24/569205924.db2.gz XFLDUEHBXKIJLB-GPUOULLFSA-N 1 0 445.567 3.516 40 0 IHABRO Cc1ccccc1NS(=O)(=O)c1cc(C(=O)NCCC[NH+]2CCCCC2)ccc1C ZINC000010112036 569221295 /nfs/dbraw/zinc/22/12/95/569221295.db2.gz WEMOGQNMUWUIEG-UHFFFAOYSA-N 1 0 429.586 3.710 40 0 IHABRO CCOCc1cc(C[N@@H+]2CC[C@@H](c3nc(N(C)C)ncc3-c3cncnc3)C2)ccc1OC ZINC000019695058 569229457 /nfs/dbraw/zinc/22/94/57/569229457.db2.gz NXFXQAXIMIHMRP-LJQANCHMSA-N 1 0 448.571 3.534 40 0 IHABRO Cc1c(C[N@H+]2CCC[C@@H](c3ncc(C(=O)N(C)C)c(C)n3)C2)c(-c2ccccc2)nn1C ZINC000019763084 569237885 /nfs/dbraw/zinc/23/78/85/569237885.db2.gz ACMSVUYSSCJYOB-HXUWFJFHSA-N 1 0 432.572 3.575 40 0 IHABRO Cc1nc(C2CC[NH+](CCCOc3ccc(F)cc3)CC2)ncc1C(=O)N1CCCC1 ZINC000019766528 569239457 /nfs/dbraw/zinc/23/94/57/569239457.db2.gz HSZAPDMQEZRLCY-UHFFFAOYSA-N 1 0 426.536 3.809 40 0 IHABRO C[C@@H]1[C@H]2C[C@H](O)[C@@H]3[C@@H]4C[C@@H](O)[C@H]5C[C@H](O)CC[C@]5(C)[C@H]4C[C@H]3[C@@H]2C[N@@H+]2C[C@@H](C)CC[C@@H]12 ZINC000070688111 569315514 /nfs/dbraw/zinc/31/55/14/569315514.db2.gz OFBFDCQSKGYUKF-QXWXVOIKSA-N 1 0 431.661 3.534 40 0 biogenic IHABRO COc1cccc(C[N@@H+]2CCC[C@H](c3nc(N(C)C)ncc3-c3ccc(C(N)=O)cc3)C2)c1 ZINC000019694596 569326567 /nfs/dbraw/zinc/32/65/67/569326567.db2.gz OBLOVOXTMTWFLG-NRFANRHFSA-N 1 0 445.567 3.697 40 0 IHABRO Cn1c2ccc(C[N@@H+]3CC[C@]4(C)[C@H]3CCCCC(=O)N4Cc3ccccc3)cc2n(C)c1=O ZINC000019713405 569327808 /nfs/dbraw/zinc/32/78/08/569327808.db2.gz QKMZHVXQPXDJNU-SHQCIBLASA-N 1 0 446.595 3.813 40 0 IHABRO CC(C)(C)OC(=O)N[C@@]1(C[NH3+])[C@H](c2ccc(Cl)cc2)[C@@H]1S(=O)(=O)c1ccccc1 ZINC000218633778 569458958 /nfs/dbraw/zinc/45/89/58/569458958.db2.gz OFWVXHUKENCCBU-LQWHRVPQSA-N 1 0 436.961 3.502 40 0 IHABRO CCc1ccc([C@@H]2[C@@H](S(=O)(=O)c3ccc(C)cc3)[C@@]2(C[NH3+])NC(=O)OC(C)(C)C)cc1 ZINC000218648363 569459025 /nfs/dbraw/zinc/45/90/25/569459025.db2.gz PTUHUWYTHYZGFD-LGVFNWMJSA-N 1 0 444.597 3.719 40 0 IHABRO CCCC[C@@](C)(O)[C@@H]1C[C@]23C=C[C@]1(OC)[C@@]1(C)Oc4c5c(ccc4O)C[C@H]2[N@@H+](C)CC[C@]513 ZINC000096316374 291366656 /nfs/dbraw/zinc/36/66/56/291366656.db2.gz NODDVOPQRZIFJX-BNZBFHNMSA-N 1 0 439.596 3.944 40 0 biogenic,in-vitro IHABRO COc1ccc(-c2cc(C[C@@H]3CC[C@H](O)[C@@H](C[NH+](CC4CC4)CC4CC4)O3)no2)cc1 ZINC000077262381 291369930 /nfs/dbraw/zinc/36/99/30/291369930.db2.gz NVTXQIANOLVGTQ-SONWIMMPSA-N 1 0 426.557 3.923 40 0 biogenic,in-vitro IHABRO COc1ccc(-c2cc(C[C@@H]3CC[C@H](O)[C@@H](C[NH2+]Cc4ccccc4OC)O3)no2)cc1 ZINC000077263345 291370233 /nfs/dbraw/zinc/37/02/33/291370233.db2.gz FTZUYAYPHPBXMD-WRALFONMSA-N 1 0 438.524 3.600 40 0 biogenic,in-vitro IHABRO CC[NH+](CC)C[C@@H](O)CNc1cc(C)nc(NC(=N)Nc2ccc(Cl)c(Cl)c2)n1 ZINC000001727302 520721965 /nfs/dbraw/zinc/72/19/65/520721965.db2.gz DLWJVDVBUUTTRM-AWEZNQCLSA-N 1 0 440.379 3.665 40 0 IHABRO CCN(CC)c1ncc(C[N@@H+]2CCC[C@@H](c3ccc(C(=O)N4CCCC4)cn3)C2)s1 ZINC000072345754 520931071 /nfs/dbraw/zinc/93/10/71/520931071.db2.gz VQPJYCWUNSBLGO-LJQANCHMSA-N 1 0 427.618 4.000 40 0 IHABRO COCCOc1ccnc(-c2noc([C@@H]3CCC[N@@H+]3Cc3cn(C)c4ccccc34)n2)c1 ZINC000035425124 521749056 /nfs/dbraw/zinc/74/90/56/521749056.db2.gz PYEVDQYMMGKYRO-QFIPXVFZSA-N 1 0 433.512 3.986 40 0 biogenic,in-vitro IHABRO C[C@@H]1CCC[N@H+](Cc2ccc(C(=O)N3CCN(Cc4ccc5c(c4)OCO5)CC3)cc2)C1 ZINC000022530787 524234246 /nfs/dbraw/zinc/23/42/46/524234246.db2.gz KSIJGBHKHHVRBM-HXUWFJFHSA-N 1 0 435.568 3.605 40 0 IHABRO COc1ccc(Cn2nnnc2[C@H](CC(C)C)N2CC[NH+](C3CCCCC3)CC2)cc1 ZINC000022929452 524267718 /nfs/dbraw/zinc/26/77/18/524267718.db2.gz XEONRGPIASBWHQ-QHCPKHFHSA-N 1 0 426.609 3.768 40 0 IHABRO COc1ccc(NC(=O)N(CC[NH+]2CCCC2)Cc2cc3cc(C)ccc3[nH]c2=O)cc1 ZINC000012711773 524537811 /nfs/dbraw/zinc/53/78/11/524537811.db2.gz XZLUFMSKQUJSSJ-UHFFFAOYSA-N 1 0 434.540 3.975 40 0 IHABRO COC(=O)c1cc(C[NH+]2CCCCC2)cc(OC(=O)c2cc(OC)c(OC)c(OC)c2)c1 ZINC000001622052 555706414 /nfs/dbraw/zinc/70/64/14/555706414.db2.gz VMLUNUIPQPKYEH-UHFFFAOYSA-N 1 0 443.496 3.704 40 0 IHABRO O=C(c1ccccc1I)N1CCC[C@H]([N@@H+]2CCc3ccccc3C2)C1 ZINC000408607275 555967317 /nfs/dbraw/zinc/96/73/17/555967317.db2.gz KKXCTUOFLRYMQT-SFHVURJKSA-N 1 0 446.332 3.954 40 0 IHABRO O=C(c1ccccc1I)N1CCC[C@@H]([N@@H+]2CCc3ccccc3C2)C1 ZINC000408607273 555967347 /nfs/dbraw/zinc/96/73/47/555967347.db2.gz KKXCTUOFLRYMQT-GOSISDBHSA-N 1 0 446.332 3.954 40 0 IHABRO Cc1cccc(C[NH+]2CCC(C(=O)Nc3ccccc3C(=O)NC[C@@H]3CCCO3)CC2)c1 ZINC000039761382 556436296 /nfs/dbraw/zinc/43/62/96/556436296.db2.gz QALDTJSCAYDJRZ-QFIPXVFZSA-N 1 0 435.568 3.755 40 0 IHABRO COc1ccc(/C=C/c2cc(OC)c(OC)c(OC)c2)cc1OC(=O)NCC[NH+](C)C ZINC000016957689 556650939 /nfs/dbraw/zinc/65/09/39/556650939.db2.gz SNRLIWICKYZWNS-BQYQJAHWSA-N 1 0 430.501 3.541 40 0 IHABRO CC[C@H](NC(=O)C1CC[NH+](Cc2ccc(F)cc2)CC1)c1ccc(S(C)(=O)=O)cc1 ZINC000044856995 556672805 /nfs/dbraw/zinc/67/28/05/556672805.db2.gz XDXYSYDLPSMXBV-QFIPXVFZSA-N 1 0 432.561 3.709 40 0 IHABRO COc1cc(CNC(=O)[C@H]2CCC[N@H+](Cc3ccccc3Cl)C2)cc(OC)c1OC ZINC000044917447 556681832 /nfs/dbraw/zinc/68/18/32/556681832.db2.gz KZBAXTVNXNDUMV-SFHVURJKSA-N 1 0 432.948 3.894 40 0 IHABRO CC(=O)N1CCc2c(nc([C@H]3CCC[N@H+](Cc4ccc(F)cc4)C3)nc2-c2ccncc2)C1 ZINC000019019165 556693004 /nfs/dbraw/zinc/69/30/04/556693004.db2.gz MZLCUPGLGZXOMN-NRFANRHFSA-N 1 0 445.542 3.962 40 0 IHABRO CC(C)C(=O)N1CCCc2cc([C@@H](O)C[NH+]3CCC(COc4ccccn4)CC3)ccc21 ZINC000019085724 556699320 /nfs/dbraw/zinc/69/93/20/556699320.db2.gz PKSBJTWIUYPMJS-DEOSSOPVSA-N 1 0 437.584 3.841 40 0 IHABRO Cc1cc2c(cc1Cl)[C@@H](O)CC1(CC[NH+](C[C@H](O)c3ccc4c(c3)OCCO4)CC1)O2 ZINC000019125713 556703234 /nfs/dbraw/zinc/70/32/34/556703234.db2.gz MHVWYIMKKQNNBI-PMACEKPBSA-N 1 0 445.943 3.804 40 0 IHABRO Cc1ccc2c(c1)[C@@H](O)CC1(CC[NH+](C[C@H](O)c3ccc4c(c3)OCCCO4)CC1)O2 ZINC000019219293 556713771 /nfs/dbraw/zinc/71/37/71/556713771.db2.gz CDRIOIPMAHWFRW-SFTDATJTSA-N 1 0 425.525 3.540 40 0 IHABRO Cc1ccc2c(cc(C(=O)N3CCC[C@@H]3c3nc4c(c(=O)[nH]3)CC[N@@H+](C(C)C)C4)n2C)c1 ZINC000019221208 556715464 /nfs/dbraw/zinc/71/54/64/556715464.db2.gz BBVDPKRNXYXNIK-OAQYLSRUSA-N 1 0 433.556 3.726 40 0 IHABRO O=C(C1=C2C(O)N(c3cccc(C(F)(F)F)c3)C(=O)[C@H]2[C@H]2CCCN12)c1ccccc1 ZINC000138738700 556719524 /nfs/dbraw/zinc/71/95/24/556719524.db2.gz FLDJJCYEBBLJOE-FCGDIQPGSA-N 1 0 428.410 3.541 40 0 IHABRO O=C(c1cccc(F)c1)N1CCCC[C@@H]1c1nc2c(c(=O)[nH]1)C[N@@H+](C1CCCCC1)CC2 ZINC000019293563 556733014 /nfs/dbraw/zinc/73/30/14/556733014.db2.gz INIGTZGWOMBYKL-JOCHJYFZSA-N 1 0 438.547 3.967 40 0 IHABRO Fc1ccc(OCCC[N@@H+]2CCC[C@@H]([C@@H]3C[C@H](C(F)(F)F)n4ncnc4N3)C2)cc1 ZINC000019335915 556738175 /nfs/dbraw/zinc/73/81/75/556738175.db2.gz XYPUOWKKIWXWBE-FHLIZLRMSA-N 1 0 427.446 3.886 40 0 IHABRO O=C(c1ccccc1)N1CCCC[C@@H]1c1nc2c(c(=O)[nH]1)C[N@H+](Cc1cccs1)CC2 ZINC000019368848 556746880 /nfs/dbraw/zinc/74/68/80/556746880.db2.gz GARDFIQZMWPFMG-OAQYLSRUSA-N 1 0 434.565 3.757 40 0 IHABRO O=C(C[N@@H+]1CCC[C@H](c2cc(=O)n3c(n2)CCCCC3)C1)N1CCC[C@@H](c2ccccc2)C1 ZINC000019369945 556747467 /nfs/dbraw/zinc/74/74/67/556747467.db2.gz PUBIPHYXRHOIBJ-PKTZIBPZSA-N 1 0 448.611 3.555 40 0 IHABRO CC1(C)CC(N(Cc2ccc(CN3CCOCC3)o2)Cc2ccncc2)CC(C)(C)[NH2+]1 ZINC000019461045 556767548 /nfs/dbraw/zinc/76/75/48/556767548.db2.gz WQELSRJHSBZTOL-UHFFFAOYSA-N 1 0 426.605 3.818 40 0 IHABRO CCc1ncc(C[N@@H+]2CC[C@@](Cc3ccc(-c4ccccc4OC)cc3)(C(N)=O)C2)cn1 ZINC000019523316 556780411 /nfs/dbraw/zinc/78/04/11/556780411.db2.gz UGXSXTIOGCWBND-SANMLTNESA-N 1 0 430.552 3.635 40 0 IHABRO CCc1ncc(C[N@@H+]2CC[C@](Cc3ccc(-c4ccccc4OC)cc3)(C(N)=O)C2)cn1 ZINC000019523317 556780464 /nfs/dbraw/zinc/78/04/64/556780464.db2.gz UGXSXTIOGCWBND-AREMUKBSSA-N 1 0 430.552 3.635 40 0 IHABRO COc1ccc(C[N@@H+]2CCc3nc([C@@H]4CCCN4C(=O)C[C@H]4C=CCC4)[nH]c(=O)c3C2)cc1 ZINC000019555520 556798191 /nfs/dbraw/zinc/79/81/91/556798191.db2.gz UBWKYTZCKVZNMI-MBSDFSHPSA-N 1 0 448.567 3.769 40 0 IHABRO COc1ccc(C[N@@H+]2CCc3nc([C@H]4CCCN4C(=O)C[C@H]4C=CCC4)[nH]c(=O)c3C2)cc1 ZINC000019555523 556798357 /nfs/dbraw/zinc/79/83/57/556798357.db2.gz UBWKYTZCKVZNMI-FDDCHVKYSA-N 1 0 448.567 3.769 40 0 IHABRO COc1ccc2c(c1)[C@H](O)CC1(CC[NH+](C[C@H](O)c3c[nH]c4ccc(F)cc43)CC1)O2 ZINC000019562165 556803568 /nfs/dbraw/zinc/80/35/68/556803568.db2.gz SXCSUEQAIXKWFT-YADHBBJMSA-N 1 0 426.488 3.700 40 0 IHABRO COc1ccccc1C1(O)CC[NH+](Cc2cn(CC(=O)N3CCCC3)c3ccccc23)CC1 ZINC000019569281 556809392 /nfs/dbraw/zinc/80/93/92/556809392.db2.gz XZQMWOKHIZYOQA-UHFFFAOYSA-N 1 0 447.579 3.756 40 0 IHABRO CN(C)c1cccc(C(=O)N2CCCC[C@@H]2c2nc3c(c(=O)[nH]2)CC[N@@H+](C2CCCC2)C3)c1 ZINC000019585049 556822080 /nfs/dbraw/zinc/82/20/80/556822080.db2.gz KZJCSONGBVUGLE-HSZRJFAPSA-N 1 0 449.599 3.916 40 0 IHABRO COc1ccc(C[N@@H+]2CCN(C)C(=O)[C@@H](Cc3ccc(-c4cccnc4)cc3)C2)cc1OC ZINC000019589449 556824371 /nfs/dbraw/zinc/82/43/71/556824371.db2.gz GZTJCKKPXWGUFH-DEOSSOPVSA-N 1 0 445.563 3.899 40 0 IHABRO COc1cccc(C[N@@H+]2CCN(C)C(=O)[C@@H](Cc3ccccc3-c3ccncc3)C2)c1OC ZINC000019589689 556824656 /nfs/dbraw/zinc/82/46/56/556824656.db2.gz JXYLPQXRZOCAHM-QHCPKHFHSA-N 1 0 445.563 3.899 40 0 IHABRO CNC(=O)[C@]1(Cc2ccccc2-c2cncnc2)CCC[N@H+](Cc2ccc(OC)cc2)C1 ZINC000019591277 556826487 /nfs/dbraw/zinc/82/64/87/556826487.db2.gz JDLPNWULZYBLLN-SANMLTNESA-N 1 0 430.552 3.723 40 0 IHABRO COCC(=O)N[C@H](c1ccccn1)[C@H]1CCC[N@H+](Cc2cc3c(cc2OC)CCCC3)C1 ZINC000019592989 556829186 /nfs/dbraw/zinc/82/91/86/556829186.db2.gz UBYJPRQFSOUNTN-LVXARBLLSA-N 1 0 437.584 3.685 40 0 IHABRO COCc1ccc(OC)c(C[N@@H+]2CC[C@](Cc3cccc(-c4ccncc4)c3)(C(N)=O)C2)c1 ZINC000019594331 556830048 /nfs/dbraw/zinc/83/00/48/556830048.db2.gz QHKUTXKSAMAOTR-HHHXNRCGSA-N 1 0 445.563 3.824 40 0 IHABRO Cc1ccc2[nH]c(=O)c(CN(CCC[NH+](C)C)C(=S)NCCc3ccccc3)cc2c1 ZINC000006408077 556834597 /nfs/dbraw/zinc/83/45/97/556834597.db2.gz QWKNZOOQCBSJMP-UHFFFAOYSA-N 1 0 436.625 3.707 40 0 IHABRO COCCc1ncc(C[N@@H+]2CCC[C@@H](c3nc(N(C)C)ncc3-c3ccccc3)C2)cn1 ZINC000019694136 556849507 /nfs/dbraw/zinc/84/95/07/556849507.db2.gz DTDIXHIUHRYMRC-OAQYLSRUSA-N 1 0 432.572 3.568 40 0 IHABRO Cc1nc(C2CC[NH+](Cc3c[nH]nc3C(C)(C)C)CC2)nc2c1CCC(=O)N2CC1CC1 ZINC000019739297 556877271 /nfs/dbraw/zinc/87/72/71/556877271.db2.gz UCJVJKPWJAXMIT-UHFFFAOYSA-N 1 0 436.604 3.874 40 0 IHABRO CC(C)Nc1n[nH]c2nc(C3CCN(C(=O)C[NH+]4CCCC4)CC3)cc(C(F)(F)F)c12 ZINC000019745082 556891659 /nfs/dbraw/zinc/89/16/59/556891659.db2.gz KBFBXZAZKJBJNX-UHFFFAOYSA-N 1 0 438.498 3.599 40 0 IHABRO CC(=O)N1c2ccc([C@H](O)C[N@@H+]3CCC[C@](O)(c4ccc(F)cc4)CC3)cc2C[C@H]1C ZINC000072343038 556914924 /nfs/dbraw/zinc/91/49/24/556914924.db2.gz JAKBBXJVHXQKSW-LJXNEXSDSA-N 1 0 426.532 3.530 40 0 IHABRO Cc1ccc(C(=O)N[C@H]2C(=O)N/[N+](=C\c3ccccc3Cl)[C@H]2c2ccc(C)cc2)cc1 ZINC000409052202 556933705 /nfs/dbraw/zinc/93/37/05/556933705.db2.gz GTBQYFHJIUFXCJ-WSBKAMHLSA-O 1 0 432.931 3.973 40 0 IHABRO COc1ccc(C(=O)N[C@@H]2C(=O)N/[N+](=C\c3ccc(C)cc3)[C@H]2c2ccc(Cl)cc2)cc1 ZINC000409057981 556934996 /nfs/dbraw/zinc/93/49/96/556934996.db2.gz QSFQBPFREVVWPL-WAUWHALJSA-O 1 0 448.930 3.673 40 0 IHABRO CC(C)c1ccc(/C=[N+]2\NC(=O)[C@H](NC(=O)c3ccc(F)cc3)[C@@H]2c2ccccc2)cc1 ZINC000409058813 556935911 /nfs/dbraw/zinc/93/59/11/556935911.db2.gz LJMYQGFEORIDKY-CCFRHWNESA-O 1 0 430.503 3.965 40 0 IHABRO COc1ccc(C(=O)N[C@@H]2C(=O)N/[N+](=C\c3ccccc3C)[C@@H]2c2ccc(Cl)cc2)cc1 ZINC000409059073 556936381 /nfs/dbraw/zinc/93/63/81/556936381.db2.gz OVBONPFCSQLIQT-LMOLPZMTSA-O 1 0 448.930 3.673 40 0 IHABRO Cc1noc(C)c1CCNC(=O)C1(Cc2cccc([C@@H]3CCC[N@@H+](C)C3)c2)CCOCC1 ZINC000072372219 556941873 /nfs/dbraw/zinc/94/18/73/556941873.db2.gz RRSZPKAUSAUBDO-HSZRJFAPSA-N 1 0 439.600 3.799 40 0 IHABRO Cc1cc(Nc2ncccc2C)cc([C@@H]2CCCN(CC(=O)NCc3ccccn3)C2)[nH+]1 ZINC000072374937 556949302 /nfs/dbraw/zinc/94/93/02/556949302.db2.gz NHRDUCYTSBBMIL-HXUWFJFHSA-N 1 0 430.556 3.728 40 0 IHABRO Cc1noc(C)c1S(=O)(=O)N1CCC[C@@H](c2cc(Nc3ccccn3)cc(C)[nH+]2)C1 ZINC000072375027 556950157 /nfs/dbraw/zinc/95/01/57/556950157.db2.gz OGVJVQPPHUYUEF-QGZVFWFLSA-N 1 0 427.530 3.702 40 0 IHABRO Cc1nnc(Nc2cccc(C3CC[NH+](CC(=O)N(C)C4CCCCC4)CC3)n2)s1 ZINC000072376137 556954207 /nfs/dbraw/zinc/95/42/07/556954207.db2.gz RVDDBSNYTWBPHK-UHFFFAOYSA-N 1 0 428.606 3.956 40 0 IHABRO CNC(=O)[C@@]1(Cc2ccc(-c3ccncc3)cc2)C[N@H+](C[C@H](C)c2ccccc2)CCO1 ZINC000072389168 556959157 /nfs/dbraw/zinc/95/91/57/556959157.db2.gz WHFVWYAFFYCGAW-KDYSTLNUSA-N 1 0 429.564 3.912 40 0 IHABRO O=C(CC[NH+]1CCC([C@@H]2C[C@H](C(F)(F)F)n3ncnc3N2)CC1)c1ccc(F)cc1 ZINC000072395707 556968010 /nfs/dbraw/zinc/96/80/10/556968010.db2.gz QDBFKIPCDFFCQX-FUHWJXTLSA-N 1 0 425.430 3.690 40 0 IHABRO O=C(CNC(=O)c1ccccc1)N1CCC[C@]12CCC[N@@H+](Cc1cc(F)ccc1F)CC2 ZINC000585100041 557033681 /nfs/dbraw/zinc/03/36/81/557033681.db2.gz CXMCQGWVCYVJCZ-VWLOTQADSA-N 1 0 441.522 3.742 40 0 IHABRO O=C1C[C@@]2(CN1c1ccc(F)cc1)COCC[N@H+](Cc1ccc(-c3csnn3)cc1)C2 ZINC000585104702 557037900 /nfs/dbraw/zinc/03/79/00/557037900.db2.gz RKQSRURNIKPOGB-HSZRJFAPSA-N 1 0 438.528 3.600 40 0 IHABRO Cc1ccc([C@@H](c2nnnn2Cc2ccc(F)cc2)N2CC[NH+](C3CCCC3)CC2)cc1 ZINC000022929271 557049371 /nfs/dbraw/zinc/04/93/71/557049371.db2.gz GHOBWHARYFVVNU-DEOSSOPVSA-N 1 0 434.563 3.819 40 0 IHABRO C[NH+]1CCN(c2ccc(NC(=O)COc3ccc(Cl)cc3Br)cc2)CC1 ZINC000023133802 557066670 /nfs/dbraw/zinc/06/66/70/557066670.db2.gz FPLVIILXRTUJPM-UHFFFAOYSA-N 1 0 438.753 3.872 40 0 IHABRO CC[NH+](CC)CCN(Cc1cc2cc(OC)ccc2[nH]c1=O)C(=S)NC1CCCCC1 ZINC000006193347 557148376 /nfs/dbraw/zinc/14/83/76/557148376.db2.gz ABOZFYIBKVFFAL-UHFFFAOYSA-N 1 0 444.645 3.888 40 0 IHABRO Cc1c(C)n(C[C@H](O)C[N@H+](CCCO)Cc2ccc(OCCF)cc2)c2ccccc12 ZINC000585270478 557151106 /nfs/dbraw/zinc/15/11/06/557151106.db2.gz XMYZGNLQPZOESQ-JOCHJYFZSA-N 1 0 428.548 3.852 40 0 IHABRO C[NH+](C)CCNC(=O)C[C@@H]1CC2(CCN(C(=O)c3cccc(F)c3)CC2)c2ccccc21 ZINC000096052887 557166032 /nfs/dbraw/zinc/16/60/32/557166032.db2.gz WFMUJKDFZOVHFM-HXUWFJFHSA-N 1 0 437.559 3.555 40 0 IHABRO COc1ccc(C[N@@H+]2CCC[C@@]23CCCN(S(=O)(=O)Cc2ccccc2)C3)cc1F ZINC000096089532 557168924 /nfs/dbraw/zinc/16/89/24/557168924.db2.gz VGGMJAKHWNIWOG-QHCPKHFHSA-N 1 0 432.561 3.795 40 0 IHABRO CCN1CC[C@@]2(C[N@H+](CC(C)C)CC23CCN(C(=O)Nc2ccc(OC)cc2)CC3)C1=O ZINC000096144346 557172179 /nfs/dbraw/zinc/17/21/79/557172179.db2.gz FIEUDMZHJNXKTL-RUZDIDTESA-N 1 0 442.604 3.520 40 0 IHABRO C[N@H+](Cc1ccc(F)cc1)[C@@H]1[C@@H](O)[C@H](Oc2ccccc2F)C[C@H]1NC(=O)OC(C)(C)C ZINC000585261660 557195031 /nfs/dbraw/zinc/19/50/31/557195031.db2.gz DZWYLXURXBBOQA-YJMBLLCNSA-N 1 0 448.510 3.871 40 0 IHABRO O=C(N[C@@H]1CCCC[C@@H](Oc2ccccc2)[C@@H]1O)c1ccc(OCC[NH+]2CCCC2)cc1 ZINC000585261656 557195124 /nfs/dbraw/zinc/19/51/24/557195124.db2.gz URVGIDCKWHJPCV-UBFVSLLYSA-N 1 0 438.568 3.642 40 0 IHABRO COc1ccc(C)cc1NC(=O)C[N@@H+]1[C@H](Cc2ccccc2)C[C@]2(C)NC(=O)CCC[C@H]12 ZINC000585262206 557201133 /nfs/dbraw/zinc/20/11/33/557201133.db2.gz SGTYCXPVKQHVPB-SEIBCYHCSA-N 1 0 435.568 3.687 40 0 IHABRO CC(C)([NH3+])C(=O)N1CCC(c2cccc(Nc3ncc(CC(F)(F)F)s3)n2)CC1 ZINC000585263295 557204010 /nfs/dbraw/zinc/20/40/10/557204010.db2.gz VGLJRJLSKQKUSY-UHFFFAOYSA-N 1 0 427.496 3.830 40 0 IHABRO CC(C)CC[NH2+][C@@H]1C[C@@H](O)[C@H](CO)[C@H]1Cc1ccnc(-c2cccc(C(F)(F)F)c2)n1 ZINC000604382215 557237120 /nfs/dbraw/zinc/23/71/20/557237120.db2.gz LBFZXJOVGHKHTR-XRXFAXGQSA-N 1 0 437.506 3.699 40 0 biogenic,in-vitro IHABRO COc1ccc(-c2noc(CN(C)C(=O)C3CC[NH+](Cc4ccccc4F)CC3)n2)cc1 ZINC000219424793 557244596 /nfs/dbraw/zinc/24/45/96/557244596.db2.gz KOEAIOSRRLQYMT-UHFFFAOYSA-N 1 0 438.503 3.755 40 0 IHABRO CO[C@H]1CC[C@H](C(=O)N2CCCC[C@@H]2c2nc3c(c(=O)[nH]2)CC[N@@H+](C2CCCC2)C3)CC1 ZINC000100237362 557253935 /nfs/dbraw/zinc/25/39/35/557253935.db2.gz ZQGJHGDYSLBEHP-ZWCUEREDSA-N 1 0 442.604 3.742 40 0 IHABRO COCCC(=O)N[C@@H](c1ccccn1)C1CC[NH+](Cc2ccc(OC)c(C)c2C)CC1 ZINC000057774016 557263628 /nfs/dbraw/zinc/26/36/28/557263628.db2.gz KEVPPGJRFTUXKC-RUZDIDTESA-N 1 0 425.573 3.813 40 0 IHABRO Fc1ccc(Cn2nnnc2[C@H](c2ccccc2F)N2CC[NH+](C3CCCC3)CC2)cc1 ZINC000022929409 557277761 /nfs/dbraw/zinc/27/77/61/557277761.db2.gz KJBVAKONZAKYOO-QHCPKHFHSA-N 1 0 438.526 3.649 40 0 IHABRO COc1ccc(Cn2nnnc2[C@@H](CC(C)C)N2CC[NH+](C3CCCCC3)CC2)cc1 ZINC000022929448 557277831 /nfs/dbraw/zinc/27/78/31/557277831.db2.gz XEONRGPIASBWHQ-HSZRJFAPSA-N 1 0 426.609 3.768 40 0 IHABRO CCN(c1ccc(C(=O)NCCC[N@@H+]2CCC[C@H](C)C2)cc1)S(=O)(=O)c1ccccc1 ZINC000260565770 557290547 /nfs/dbraw/zinc/29/05/47/557290547.db2.gz UKGDHCBPYURRCN-FQEVSTJZSA-N 1 0 443.613 3.754 40 0 IHABRO CC[C@H]1CCCC[N@@H+]1CCCNC(=O)c1cccc(N(C)S(=O)(=O)c2ccccc2)c1 ZINC000260565847 557292785 /nfs/dbraw/zinc/29/27/85/557292785.db2.gz WUGDWUSFTKVNIS-NRFANRHFSA-N 1 0 443.613 3.896 40 0 IHABRO C[C@H](O)C[NH2+]CCNCc1cc(Br)ccc1OCc1ccc(Cl)cc1 ZINC000023469525 557314745 /nfs/dbraw/zinc/31/47/45/557314745.db2.gz IYEOMNNGRRQORU-AWEZNQCLSA-N 1 0 427.770 3.742 40 0 IHABRO Cc1ccc(NC(=O)N(CCC[NH+](C)C)Cc2cc3cc4c(cc3[nH]c2=O)OCO4)cc1 ZINC000013511784 557332595 /nfs/dbraw/zinc/33/25/95/557332595.db2.gz WPOLPZBSOZFVGA-UHFFFAOYSA-N 1 0 436.512 3.551 40 0 IHABRO COc1ccc(NC(=O)[C@H]2C[C@H](CCSC)[NH2+][C@@]23C(=O)Nc2ccc(C)cc23)cc1 ZINC000015971862 557468301 /nfs/dbraw/zinc/46/83/01/557468301.db2.gz FAPYWKDYRHITMC-XKDCRVNJSA-N 1 0 425.554 3.521 40 0 IHABRO COc1ccc(OC)c(NC(=O)[C@H]2C[C@H]3CCC[N@@H+]3[C@]23c2cc(C)cc(C)c2NC3=O)c1 ZINC000015972784 557468375 /nfs/dbraw/zinc/46/83/75/557468375.db2.gz LLXSEQNQXCDXQL-DNHRDODTSA-N 1 0 435.524 3.591 40 0 IHABRO CC[NH+]1CCN(c2ccc(NC(=S)NC(=O)c3ccc(OC(C)C)cc3)cc2)CC1 ZINC000017095089 557485429 /nfs/dbraw/zinc/48/54/29/557485429.db2.gz IARWNEQPTTWTKE-UHFFFAOYSA-N 1 0 426.586 3.743 40 0 IHABRO Cc1ccc(S(=O)(=O)N(C)c2cccc(C(=O)NCCC[NH+]3CCCCCC3)c2)cc1 ZINC000224262213 557582089 /nfs/dbraw/zinc/58/20/89/557582089.db2.gz YWKLLCVOHUHHLB-UHFFFAOYSA-N 1 0 443.613 3.816 40 0 IHABRO CC[C@@H]1c2ccc(O)c3c2[C@]24CC[N@@H+](C)[C@H]1[C@]21C=C[C@@](OC)([C@H](C(C)(C)O)C1)[C@]4(C)O3 ZINC000253505440 560037606 /nfs/dbraw/zinc/03/76/06/560037606.db2.gz WFNORGSBXRKKDN-ZLSUVQHTSA-N 1 0 425.569 3.725 40 0 biogenic,in-vitro IHABRO CC(=O)N1CCC([N@@H+]2CC[C@@]3(C)[C@@H]2CCC(=O)N3Cc2ccc(C(F)(F)F)cc2)CC1 ZINC000257218365 568673481 /nfs/dbraw/zinc/67/34/81/568673481.db2.gz DCWKVVIEQXCFEN-UNMCSNQZSA-N 1 0 437.506 3.672 40 0 IHABRO CCCc1ccc(OCc2ccccc2)c(C[N@H+](C)[C@@H]2CC[C@@H](N3CCOCC3)[C@@H]2O)c1 ZINC000257246052 568686788 /nfs/dbraw/zinc/68/67/88/568686788.db2.gz ISGCAKOJTKVBQN-RGSZASNESA-N 1 0 438.612 3.874 40 0 IHABRO COc1cccc(N2[C@H]3CCC[N@H+](CC(=O)N4CC(=O)Nc5ccccc54)[C@H]3CC2(C)C)c1 ZINC000257247976 568687612 /nfs/dbraw/zinc/68/76/12/568687612.db2.gz JBLPEGAEKAQLQZ-GOTSBHOMSA-N 1 0 448.567 3.502 40 0 IHABRO CC(=O)Nc1cc(NC(=O)C[N@H+]2C[C@H]3[C@@H](C2)CCC[C@@H]3Cc2cc(C)ncn2)ccc1C ZINC000257265507 568695499 /nfs/dbraw/zinc/69/54/99/568695499.db2.gz LYXLSORXKMSGCY-TXTKFYIRSA-N 1 0 435.572 3.581 40 0 IHABRO CC1(C)C=C(CC(=O)N2CCO[C@@H](c3ccc(Nc4ccccn4)cn3)C2)CC(C)(C)[NH2+]1 ZINC000257278229 568701464 /nfs/dbraw/zinc/70/14/64/568701464.db2.gz OBJDPADDEPJTHG-OAQYLSRUSA-N 1 0 435.572 3.987 40 0 IHABRO c1cc2c(C[C@H]3COCC[N@@H+](Cc4ccccc4OCc4ccccn4)C3)nccn2c1 ZINC000257280702 568702442 /nfs/dbraw/zinc/70/24/42/568702442.db2.gz OLZIWYPLMYCPFU-OAQYLSRUSA-N 1 0 428.536 3.999 40 0 IHABRO COc1ccccc1C[N@@H+]1CC[C@H](c2cc3nc(C)c(CCC(=O)NC(C)C)c(C)n3n2)C1 ZINC000257292304 568707933 /nfs/dbraw/zinc/70/79/33/568707933.db2.gz QKWSVWWMTGCAMT-FQEVSTJZSA-N 1 0 449.599 3.801 40 0 IHABRO CN(C)C(=O)[C@]1(c2ccccn2)CCC[N@H+](Cc2cccc(OCc3ccccn3)c2)C1 ZINC000257303337 568712816 /nfs/dbraw/zinc/71/28/16/568712816.db2.gz SGUGLJSJKYMSSM-AREMUKBSSA-N 1 0 430.552 3.678 40 0 IHABRO CCCNC(=O)CCc1c(C)nc2cc([C@@H]3CCCCN3Cc3cccnc3)nn2c1C ZINC000257307926 568714541 /nfs/dbraw/zinc/71/45/41/568714541.db2.gz TUSYRCLUIDRSIS-QHCPKHFHSA-N 1 0 434.588 3.927 40 0 IHABRO O=C(C1CC[NH+](Cc2cccnc2)CC1)N1CCC[C@H]1c1nc(Cc2ccc(F)cc2)n[nH]1 ZINC000257309823 568715387 /nfs/dbraw/zinc/71/53/87/568715387.db2.gz UCNHZXVEGFJZLG-QFIPXVFZSA-N 1 0 448.546 3.505 40 0 IHABRO Cc1nc2cc([C@@H]3CC[N@H+](Cc4cccs4)C3)nn2c(C)c1CCC(=O)NC(C)C ZINC000257321650 568720806 /nfs/dbraw/zinc/72/08/06/568720806.db2.gz WCOSJFOPLMPTGP-GOSISDBHSA-N 1 0 425.602 3.854 40 0 IHABRO CN(C)c1cc([C@H]2CCCN(C(=O)C3(Cc4ccccc4F)CC[NH+](C)CC3)C2)ccn1 ZINC000257324329 568721955 /nfs/dbraw/zinc/72/19/55/568721955.db2.gz WOENORRYRUTLFN-QFIPXVFZSA-N 1 0 438.591 3.947 40 0 IHABRO Cc1cc(Nc2ccc(F)cn2)cc(C2CCN(C(=O)[C@@H]3CC(=O)OC3(C)C)CC2)[nH+]1 ZINC000257325264 568722360 /nfs/dbraw/zinc/72/23/60/568722360.db2.gz WSEIMVPGDFLVOI-SFHVURJKSA-N 1 0 426.492 3.715 40 0 IHABRO Cc1cc(Nc2cccc(F)c2)cc([C@@H]2CCCN(S(=O)(=O)c3cn(C)cn3)C2)[nH+]1 ZINC000257327413 568723166 /nfs/dbraw/zinc/72/31/66/568723166.db2.gz XBFNOPVHIIOPPF-MRXNPFEDSA-N 1 0 429.521 3.575 40 0 IHABRO CC(C)n1nccc1[C@@H]1C[N@H+](Cc2ccco2)C[C@]12CCCN(Cc1ccncc1)C2=O ZINC000306128460 568765117 /nfs/dbraw/zinc/76/51/17/568765117.db2.gz HAWHAWUNZGGZPB-WIOPSUGQSA-N 1 0 433.556 3.860 40 0 IHABRO O=C1N(Cc2ccsc2)CCO[C@@]12C[N@H+](Cc1cccc(F)c1)C[C@H]2c1cccnc1 ZINC000306128352 568765197 /nfs/dbraw/zinc/76/51/97/568765197.db2.gz GYLONOFBTDSHJC-LADGPHEKSA-N 1 0 437.540 3.679 40 0 IHABRO O=C(Nc1cccc(F)c1)c1nnc2n1C[C@@H]1C[N@@H+](Cc3ccc(Cl)cc3)C[C@@H]1C2 ZINC000306129497 568765648 /nfs/dbraw/zinc/76/56/48/568765648.db2.gz IFAKMTXMZBOARO-HOTGVXAUSA-N 1 0 425.895 3.627 40 0 IHABRO O=C1N(Cc2ccsc2)CCO[C@]12C[N@H+](CCc1ccccc1)C[C@@H]2c1cccnc1 ZINC000306131409 568766646 /nfs/dbraw/zinc/76/66/46/568766646.db2.gz KDUFRPLLOXSLFE-NOZRDPDXSA-N 1 0 433.577 3.583 40 0 IHABRO Cc1nc(CN2CCC[C@]3(C[N@@H+](Cc4ccsc4)C[C@H]3c3ccnn3C)C2=O)cs1 ZINC000306136094 568769181 /nfs/dbraw/zinc/76/91/81/568769181.db2.gz PIVLIBVMCBJKOI-SIKLNZKXSA-N 1 0 441.626 3.655 40 0 IHABRO CC(C)n1cnc([C@H]2C[N@H+](Cc3ccsc3)C[C@]23CCN(Cc2cccnc2)C3=O)c1 ZINC000306140799 568771747 /nfs/dbraw/zinc/77/17/47/568771747.db2.gz VEJQGDQBXYEMSN-ZJSXRUAMSA-N 1 0 435.597 3.939 40 0 IHABRO COC(=O)N1Cc2nnc(-c3ccc(F)cc3)n2C2(CC[NH+](Cc3cccs3)CC2)C1 ZINC000306141174 568771963 /nfs/dbraw/zinc/77/19/63/568771963.db2.gz VNBMMGDNALFHQI-UHFFFAOYSA-N 1 0 441.532 3.719 40 0 IHABRO Cc1cc2c(c(C)c1)NC(=O)[C@@]21[C@@H]2C(=O)N(c3cccc(Cl)c3C)C(=O)[C@@H]2[C@H]2CCC[N@@H+]21 ZINC000101351936 568799144 /nfs/dbraw/zinc/79/91/44/568799144.db2.gz YPHXLCSUUWHSJE-PUFAWVJESA-N 1 0 449.938 3.696 40 0 IHABRO Cc1c(Br)cccc1Nc1cc(-c2cccnc2)nc(NCCC[NH+](C)C)n1 ZINC000328958451 568807490 /nfs/dbraw/zinc/80/74/90/568807490.db2.gz AONSDSBSAJFAPQ-UHFFFAOYSA-N 1 0 441.377 3.561 40 0 IHABRO C[NH+](C)CCCNc1nc(Nc2cccc(O)c2)cc(-c2cccc(OC(F)(F)F)c2)n1 ZINC000328962596 568807674 /nfs/dbraw/zinc/80/76/74/568807674.db2.gz BKCHCQLXLAMBFM-UHFFFAOYSA-N 1 0 447.461 3.699 40 0 IHABRO Cc1cc(Br)cc(C)c1Nc1cc(C(F)(F)F)nc(NCCC[NH+](C)C)n1 ZINC000328969093 568807997 /nfs/dbraw/zinc/80/79/97/568807997.db2.gz DCZHXINWHDUVBW-UHFFFAOYSA-N 1 0 446.315 3.826 40 0 IHABRO CC[C@@H](C)Nc1nc(NCCC2CC[NH2+]CC2)cc(-c2cccc(OC(F)(F)F)c2)n1 ZINC000328975693 568808245 /nfs/dbraw/zinc/80/82/45/568808245.db2.gz FLOZMZCZMCWUOU-OAHLLOKOSA-N 1 0 437.510 3.898 40 0 IHABRO COc1ncc([C@]2(O)CCC[C@H]3C[N@H+](Cc4c(Cl)cccc4Cl)C[C@H]32)c(OC)n1 ZINC000247814669 569206239 /nfs/dbraw/zinc/20/62/39/569206239.db2.gz AOOHBQGNRSBNOQ-CQURBHOASA-N 1 0 438.355 3.920 40 0 IHABRO COc1ccc(C[N@@H+]2CCc3nc([C@H]4CCCN4C(=O)[C@@H]4CC=CCC4)[nH]c(=O)c3C2)cc1 ZINC000247867448 569206400 /nfs/dbraw/zinc/20/64/00/569206400.db2.gz BNQWYXJCFUPZJG-AUSIDOKSSA-N 1 0 448.567 3.769 40 0 IHABRO C[C@H]1Cc2cc([C@@H](O)C[N@H+]3CC=C(c4ccc(Cl)cc4)CC3)ccc2N1S(C)(=O)=O ZINC000019497848 569226791 /nfs/dbraw/zinc/22/67/91/569226791.db2.gz PYPHQEWBAGWPNV-HJPURHCSSA-N 1 0 447.000 3.873 40 0 IHABRO CCn1cc(C[N@@H+]2CCC[C@@H]([C@@H](NC(=O)c3ccccc3OC)c3ccccn3)C2)c(C)n1 ZINC000019524528 569226847 /nfs/dbraw/zinc/22/68/47/569226847.db2.gz BHOGBXYPSKHJAI-CJFMBICVSA-N 1 0 447.583 3.998 40 0 IHABRO C[N@@H+]1CCc2nc([C@H]3CCCN(C(=O)[C@H](c4ccccc4)C4CCCCC4)C3)[nH]c(=O)c2C1 ZINC000019590212 569227247 /nfs/dbraw/zinc/22/72/47/569227247.db2.gz NTNGDOTZDZICGB-XUZZJYLKSA-N 1 0 448.611 3.828 40 0 IHABRO COc1cc(C[N@@H+]2CC[C@H](c3nc(N(C)C)ncc3-c3cncnc3)C2)ccc1OC(C)C ZINC000019695017 569229505 /nfs/dbraw/zinc/22/95/05/569229505.db2.gz NGKVSDKOFRURJB-IBGZPJMESA-N 1 0 448.571 3.785 40 0 IHABRO Cc1ncc(C[N@@H+]2CC[C@@H](c3c4cccnc4sc3C(=O)N3CCOCC3)C2)s1 ZINC000019702019 569231577 /nfs/dbraw/zinc/23/15/77/569231577.db2.gz JJSQDLURCRHIIA-OAHLLOKOSA-N 1 0 428.583 3.523 40 0 IHABRO COc1cc(C)ccc1C[N@@H+]1CC[C@H](c2c3cccnc3sc2C(=O)N(C)CCO)C1 ZINC000019702563 569232215 /nfs/dbraw/zinc/23/22/15/569232215.db2.gz OLCWTNVTYMHAKB-SFHVURJKSA-N 1 0 439.581 3.667 40 0 IHABRO CC(=O)NCc1cnn(-c2ccc(C)cc2)c1[C@H]1CC[N@@H+](Cc2cnc(C(C)C)nc2)C1 ZINC000019708008 569234562 /nfs/dbraw/zinc/23/45/62/569234562.db2.gz YRBHIWOGNATQNX-NRFANRHFSA-N 1 0 432.572 3.720 40 0 IHABRO CCOc1ccc2oc(C)c(C(=O)N(C)Cc3cc(NC)nc([C@@H]4CCC[NH2+]C4)n3)c2c1 ZINC000019709703 569234728 /nfs/dbraw/zinc/23/47/28/569234728.db2.gz OQUCPECWTUSOSF-MRXNPFEDSA-N 1 0 437.544 3.711 40 0 IHABRO COCc1cc(C[N@@H+]2CC[C@H](c3nc(C)c4c(n3)N(C)C(=O)CC4)C2)ccc1OC(C)C ZINC000019739005 569236361 /nfs/dbraw/zinc/23/63/61/569236361.db2.gz HMVKPFWEMKBSKP-IBGZPJMESA-N 1 0 438.572 3.617 40 0 IHABRO COCc1ccc(OC)c(C[N@@H+]2CCC[C@H](c3ncc(C(=O)N4CCCC4)c(C)n3)C2)c1 ZINC000019762979 569237927 /nfs/dbraw/zinc/23/79/27/569237927.db2.gz UNIQAUQVVVOMSM-FQEVSTJZSA-N 1 0 438.572 3.556 40 0 IHABRO C[C@@H]1CC[C@@H]2[N@H+](C1)C[C@H]1[C@@H]3C[C@H]4[C@H](CC(=O)[C@H]5C[C@@H](O)CC[C@]45C)[C@@H]3CC[C@@H]1[C@]2(C)O ZINC000070707837 569249970 /nfs/dbraw/zinc/24/99/70/569249970.db2.gz IQDIERHFZVCNRZ-KPKHNLGMSA-N 1 0 429.645 3.886 40 0 IHABRO CCOC[C@@]1(C[NH3+])[C@H](S(=O)(=O)c2ccc(C)cc2)[C@H]1c1ccc(Br)cc1 ZINC000252514263 569288159 /nfs/dbraw/zinc/28/81/59/569288159.db2.gz BQPFAFUNMDBNGR-VAMGGRTRSA-N 1 0 438.387 3.679 40 0 IHABRO Cc1cc(Nc2cc(-c3cccnc3)nc(NCC[NH+](C)C)n2)ccc1Br ZINC000329018346 569583972 /nfs/dbraw/zinc/58/39/72/569583972.db2.gz NQDKWTBGYSICLV-UHFFFAOYSA-N 1 0 427.350 4.327 40 0 IHABRO CC(C)(C)CC(=O)N1CCC(O)(c2csc(CN3CCc4ccccc4C3)n2)CC1 ZINC000225474648 291364779 /nfs/dbraw/zinc/36/47/79/291364779.db2.gz CJIXCKXEBCGJHE-UHFFFAOYSA-N 1 0 427.614 3.948 40 0 biogenic,in-vitro IHABRO 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COc1ccc(S(=O)(=O)NCc2ccc(C[NH+]3CCCC3)cc2)cc1Br ZINC000030498191 556495366 /nfs/dbraw/zinc/49/53/66/556495366.db2.gz CNRCVEJVSMSIHB-UHFFFAOYSA-N 1 0 439.375 3.532 40 0 IHABRO Cc1ccccc1CN(c1ccc(C(=O)NCCC[NH+]2CCCCC2)cc1)S(C)(=O)=O ZINC000013673491 556553311 /nfs/dbraw/zinc/55/33/11/556553311.db2.gz IRFKUZMLWZEMLD-UHFFFAOYSA-N 1 0 443.613 3.567 40 0 IHABRO Cc1ccc(S(=O)(=O)Nc2ccc(C(=O)NCCC[NH+]3CCCC3)cc2Cl)cc1 ZINC000044845488 556669478 /nfs/dbraw/zinc/66/94/78/556669478.db2.gz RYHBRGCIUSMZGC-UHFFFAOYSA-N 1 0 435.977 3.665 40 0 IHABRO CS(=O)(=O)Nc1ccc(C(=O)NCc2ccc(C[NH+]3CCCCC3)cc2)c(Cl)c1 ZINC000044875251 556673877 /nfs/dbraw/zinc/67/38/77/556673877.db2.gz BGQOBOMHYOIRMV-UHFFFAOYSA-N 1 0 435.977 3.627 40 0 IHABRO COc1cc2c(cc1C[NH+]1CCC([C@H](NC(=O)C(C)(C)C)c3ccccn3)CC1)OCO2 ZINC000019082018 556697076 /nfs/dbraw/zinc/69/70/76/556697076.db2.gz WCERERVBMDWTHM-QHCPKHFHSA-N 1 0 439.556 3.935 40 0 IHABRO CC(C)C(=O)N1CCC[C@H](c2cc(=O)[nH]c(C3CC[NH+](Cc4ccsc4)CC3)n2)C1 ZINC000019085475 556699310 /nfs/dbraw/zinc/69/93/10/556699310.db2.gz AWKNJKUKFLFHDV-IBGZPJMESA-N 1 0 428.602 3.573 40 0 IHABRO CC(C)C(=O)N1CCCc2cc([C@H](O)C[NH+]3CCC(O)(c4ccccc4F)CC3)ccc21 ZINC000019085722 556699323 /nfs/dbraw/zinc/69/93/23/556699323.db2.gz BHWPQVIZBMKNET-XMMPIXPASA-N 1 0 440.559 3.778 40 0 IHABRO CN1CC[NH+]([C@H]2CC[C@](CNC(=O)C3(C)CCCCC3)(c3ccccc3)CC[C@@H]2O)CC1 ZINC000257207580 556701999 /nfs/dbraw/zinc/70/19/99/556701999.db2.gz BIJLLMMUPOLUDL-DPZBCOQUSA-N 1 0 441.660 3.562 40 0 IHABRO CC(=O)Nc1ccc([C@H](O)C[NH+]2CCC3(CC2)C[C@@H](O)c2cc(Cl)c(C)cc2O3)cc1 ZINC000019125660 556703229 /nfs/dbraw/zinc/70/32/29/556703229.db2.gz UQAUMGXHIRLYEN-FGZHOGPDSA-N 1 0 444.959 3.991 40 0 IHABRO Cc1ccc2c(c1)C(=O)CC1(CCN(C(=O)C3CC[NH+](Cc4cccnc4)CC3)CC1)O2 ZINC000019218137 556713188 /nfs/dbraw/zinc/71/31/88/556713188.db2.gz UWQFRCYPIVVLJS-UHFFFAOYSA-N 1 0 433.552 3.629 40 0 IHABRO Cc1cc(C)cc(-c2cccc(CC3(C(=O)NCCN4CC[NH+](C)CC4)CCOCC3)c2)c1 ZINC000257269386 556713489 /nfs/dbraw/zinc/71/34/89/556713489.db2.gz MPSUTYFOFOMAJG-UHFFFAOYSA-N 1 0 449.639 3.673 40 0 IHABRO Cc1ccccc1C[N@@H+]1CCC[C@H]1c1c(-c2ccnc(N3CCCC3)n2)cnn1CCO ZINC000019237196 556722051 /nfs/dbraw/zinc/72/20/51/556722051.db2.gz VUPUDRYTKIDKJZ-QHCPKHFHSA-N 1 0 432.572 3.578 40 0 IHABRO CCc1ccc2[nH]c(=O)c(CN(CC[NH+](C)C)C(=S)Nc3ccccc3OC)cc2c1 ZINC000000880592 556732334 /nfs/dbraw/zinc/73/23/34/556732334.db2.gz FPBWYZUHNZCVSD-UHFFFAOYSA-N 1 0 438.597 3.860 40 0 IHABRO O=C([C@@H]1CCC[NH2+]1)N1CCC[C@H](c2cc(Nc3cccc(F)c3)nc(-c3cccnc3)n2)C1 ZINC000019294184 556734242 /nfs/dbraw/zinc/73/42/42/556734242.db2.gz ZGFIORGJQHUDQC-RXVVDRJESA-N 1 0 446.530 3.879 40 0 IHABRO O=C(C1CC1)N1CCCc2cc([C@H](O)C[NH+]3CCC(O)(c4ccc(F)cc4)CC3)ccc21 ZINC000019332966 556737514 /nfs/dbraw/zinc/73/75/14/556737514.db2.gz SVWKEKLZZWAMQW-XMMPIXPASA-N 1 0 438.543 3.532 40 0 IHABRO O=C(c1cccs1)N1CCc2nc([C@@H]3CCC[N@@H+](C4CCCCC4)C3)[nH]c(=O)c2C1 ZINC000019342758 556740614 /nfs/dbraw/zinc/74/06/14/556740614.db2.gz JVRMXYIUNQLARV-MRXNPFEDSA-N 1 0 426.586 3.542 40 0 IHABRO O=C(c1cccs1)N1CCc2nc([C@@H]3CCC[N@H+](CC4CCCCC4)C3)[nH]c(=O)c2C1 ZINC000019342775 556740678 /nfs/dbraw/zinc/74/06/78/556740678.db2.gz LCXMUTOTOIQKOV-GOSISDBHSA-N 1 0 440.613 3.790 40 0 IHABRO O=C(C1CCCC1)N1CCCC[C@@H]1c1nc2c(c(=O)[nH]1)C[N@H+](Cc1cccs1)CC2 ZINC000019343567 556741316 /nfs/dbraw/zinc/74/13/16/556741316.db2.gz USBMAXDGRCVXMD-HXUWFJFHSA-N 1 0 426.586 3.634 40 0 IHABRO O=C(N[C@H](c1ccccn1)[C@H]1CCC[N@H+](Cc2ccccc2-n2cccn2)C1)[C@@H]1CCCO1 ZINC000019348953 556744192 /nfs/dbraw/zinc/74/41/92/556744192.db2.gz XFLDUEHBXKIJLB-TUSQITKMSA-N 1 0 445.567 3.516 40 0 IHABRO CCCNC(=O)[C@]1(Cc2ccc(-c3ccncc3)cc2)CCC[N@H+](Cc2cnn(C)c2)C1 ZINC000019503575 556775350 /nfs/dbraw/zinc/77/53/50/556775350.db2.gz HCUQHCBLKUXLEY-SANMLTNESA-N 1 0 431.584 3.833 40 0 IHABRO CCCc1ncc(CN2CCC([C@@H]3C[C@H](C(=O)Nc4ccc(F)cc4)C[N@@H+]3C)CC2)cn1 ZINC000019525736 556783529 /nfs/dbraw/zinc/78/35/29/556783529.db2.gz HNRAOESWOAWKRT-REWPJTCUSA-N 1 0 439.579 3.739 40 0 IHABRO COc1ccc2c(c1)[nH]cc2[C@H](O)C[NH+]1CCC2(CC1)C[C@H](O)c1cc(OC)ccc1O2 ZINC000019562180 556803509 /nfs/dbraw/zinc/80/35/09/556803509.db2.gz AXJSHCAYUXIJLL-XZOQPEGZSA-N 1 0 438.524 3.569 40 0 IHABRO CCOC(=O)[C@@]1(C[C@@H]2CC(c3ccc(F)cc3)=NO2)CCC[N@H+](Cc2cncn2CC)C1 ZINC000019578619 556815915 /nfs/dbraw/zinc/81/59/15/556815915.db2.gz OHAJZVVXTJCKQX-XUZZJYLKSA-N 1 0 442.535 3.771 40 0 IHABRO Cc1onc(-c2ccncc2)c1C(=O)NCCn1nc(-c2ccccc2F)cc1C[NH+](C)C ZINC000019579738 556817537 /nfs/dbraw/zinc/81/75/37/556817537.db2.gz IDAOOZJPODDPCC-UHFFFAOYSA-N 1 0 448.502 3.539 40 0 IHABRO COc1ccc2c(c1)OC1(CC[NH+](C[C@H](O)c3c(C)n(C)c4ccccc43)CC1)C[C@H]2O ZINC000019581807 556819900 /nfs/dbraw/zinc/81/99/00/556819900.db2.gz VGIPPHQKHBQJPV-PKTZIBPZSA-N 1 0 436.552 3.879 40 0 IHABRO C[NH+](C)CCN[C@@H]1c2cc(-c3ccc(F)cc3)cnc2Sc2nc(-c3cccnc3)nn21 ZINC000019582917 556820337 /nfs/dbraw/zinc/82/03/37/556820337.db2.gz GWDLZTMYEQIDBB-NRFANRHFSA-N 1 0 447.543 3.704 40 0 IHABRO C[N@H+](CCOc1ccccc1)Cc1c2nccnc2[nH]c1C1CCN(C(=O)C2CCC2)CC1 ZINC000019586162 556823146 /nfs/dbraw/zinc/82/31/46/556823146.db2.gz XDRDYNHLPAZJDU-UHFFFAOYSA-N 1 0 447.583 3.975 40 0 IHABRO CN1CCN(c2ncc(-c3ccncc3)c([C@H]3CCC[N@H+](Cc4ccc(F)cc4)C3)n2)CC1 ZINC000019590124 556824942 /nfs/dbraw/zinc/82/49/42/556824942.db2.gz DEEMJQCZSHRIGI-QFIPXVFZSA-N 1 0 446.574 3.809 40 0 IHABRO CNC(=O)[C@@]1(Cc2ccccc2-c2cncnc2)CCC[N@H+](Cc2ccc(OC)cc2F)C1 ZINC000019591280 556826380 /nfs/dbraw/zinc/82/63/80/556826380.db2.gz HXOXEGQGJKXJPW-AREMUKBSSA-N 1 0 448.542 3.862 40 0 IHABRO CCOc1cc(NC(=S)NCCC[NH+](C)C)c(OCC)cc1NC(=O)c1ccccc1 ZINC000006089683 556828642 /nfs/dbraw/zinc/82/86/42/556828642.db2.gz GDFBHGHNIDZNTK-UHFFFAOYSA-N 1 0 444.601 3.974 40 0 IHABRO Cc1cnc(-c2nc(C[N@@H+](C)C3CCCCC3)ncc2C(=O)NCc2ccccc2)cn1 ZINC000019696897 556853975 /nfs/dbraw/zinc/85/39/75/556853975.db2.gz SZNFGMRHTVLMHQ-UHFFFAOYSA-N 1 0 430.556 3.937 40 0 IHABRO CN(Cc1ccc([C@H]2C[N@H+](C)C[C@@H]2C(N)=O)cc1)C(=O)c1cccc(Oc2ccccc2)c1 ZINC000019699223 556858223 /nfs/dbraw/zinc/85/82/23/556858223.db2.gz YSMWAYBMMIAKSN-RPBOFIJWSA-N 1 0 443.547 3.882 40 0 IHABRO CC[NH+]1CCC(CC(=O)N2CCC(c3ccc(C(=O)NC4CCCC4)cn3)CC2)CC1 ZINC000019708379 556869010 /nfs/dbraw/zinc/86/90/10/556869010.db2.gz ZNZOZZXZZMOLCT-UHFFFAOYSA-N 1 0 426.605 3.582 40 0 IHABRO CC1CCN(C(=O)C[N@@H+]2CCC[C@H](c3ccc4c(N)nc(-c5ccccc5)nc4n3)C2)CC1 ZINC000019743324 556887930 /nfs/dbraw/zinc/88/79/30/556887930.db2.gz XMCMBVIXMXCWKV-FQEVSTJZSA-N 1 0 444.583 3.712 40 0 IHABRO CC[NH+]1CCC(CC(=O)Nc2cnn(CC(=O)Nc3cccc(C(F)(F)F)c3)c2)CC1 ZINC000019746273 556892339 /nfs/dbraw/zinc/89/23/39/556892339.db2.gz ZVHLOQFYOFYOAG-UHFFFAOYSA-N 1 0 437.466 3.601 40 0 IHABRO COc1cc(C[N@@H+]2CCC[C@H]2c2ccc(Nc3ncccc3C)cn2)ccc1OCC(N)=O ZINC000072353184 556926038 /nfs/dbraw/zinc/92/60/38/556926038.db2.gz BMYAMSNZYFJUQY-NRFANRHFSA-N 1 0 447.539 3.738 40 0 IHABRO CCOc1ccc(C[N@@H+]2CCC[C@@H](c3cc(-c4cnc(N)nc4)cc(C)n3)C2)cc1CO ZINC000072353771 556928063 /nfs/dbraw/zinc/92/80/63/556928063.db2.gz FIEDNUVILXPLQC-LJQANCHMSA-N 1 0 433.556 3.700 40 0 IHABRO COc1cc2c(cc1C[N@@H+]1CCC[C@H](c3cc(-c4cnc(N)nc4)cc(C)n3)C1)OCCO2 ZINC000072353765 556928110 /nfs/dbraw/zinc/92/81/10/556928110.db2.gz UPKVTIYWEFJYIR-KRWDZBQOSA-N 1 0 447.539 3.589 40 0 IHABRO COc1ccc(/C=[N+]2\NC(=O)[C@@H](NC(=O)c3ccc(Cl)cc3)[C@@H]2c2ccc(C)cc2)cc1 ZINC000409058415 556935365 /nfs/dbraw/zinc/93/53/65/556935365.db2.gz OLVXTTQVOQUABJ-WAUWHALJSA-O 1 0 448.930 3.673 40 0 IHABRO COc1ccccc1/C=[N+]1\NC(=O)[C@@H](NC(=O)c2ccc(C)cc2)[C@H]1c1ccc(Cl)cc1 ZINC000409059045 556936359 /nfs/dbraw/zinc/93/63/59/556936359.db2.gz QQLKESJOFZBTMK-LMOLPZMTSA-O 1 0 448.930 3.673 40 0 IHABRO COc1ccc(C[NH+]2CCC([C@H]3CC=CCN(C)C3=O)CC2)cc1Cn1nc(C)cc1C ZINC000072371062 556937352 /nfs/dbraw/zinc/93/73/52/556937352.db2.gz QEKPVTZKWCKYNI-XMMPIXPASA-N 1 0 436.600 3.803 40 0 IHABRO COc1cccc(/C=[N+]2\NC(=O)[C@@H](NC(=O)c3ccc(C)cc3)[C@@H]2c2ccc(Cl)cc2)c1 ZINC000409054898 556938523 /nfs/dbraw/zinc/93/85/23/556938523.db2.gz OINUHRLMCQJULQ-WAUWHALJSA-O 1 0 448.930 3.673 40 0 IHABRO CCOc1ccc(/C=[N+]2\NC(=O)[C@@H](NC(=O)c3ccc(F)cc3)[C@H]2c2ccc(C)cc2)cc1 ZINC000409061934 556939577 /nfs/dbraw/zinc/93/95/77/556939577.db2.gz KDVBRJJRNFFMLV-OCZZZQCFSA-O 1 0 446.502 3.549 40 0 IHABRO Cc1ccc(C(=O)N[C@H]2C(=O)N/[N+](=C\c3ccc(F)cc3)[C@@H]2c2ccc(Cl)cc2)cc1 ZINC000409062165 556939864 /nfs/dbraw/zinc/93/98/64/556939864.db2.gz OVSWFDDZCNFDSA-MYPDDRRYSA-O 1 0 436.894 3.804 40 0 IHABRO CN1CCCC[C@](C)(C2CC[NH+](Cc3ccccc3OCCN3CCCC3=O)CC2)C1=O ZINC000072372051 556941924 /nfs/dbraw/zinc/94/19/24/556941924.db2.gz SGQOUZPQCZLGHM-AREMUKBSSA-N 1 0 441.616 3.548 40 0 IHABRO CC(=O)N1CCc2nc([C@@H]3CCC[N@@H+](C)C3)nc(NCC(C)(C)c3ccc(C)cc3)c2C1 ZINC000072372277 556941951 /nfs/dbraw/zinc/94/19/51/556941951.db2.gz MDWONGRXZFZPPV-HXUWFJFHSA-N 1 0 435.616 3.889 40 0 IHABRO COc1ccc(C(=O)N[C@@H]2C(=O)N/[N+](=C\c3ccc(C(C)C)cc3)[C@@H]2c2ccccc2)cc1 ZINC000409066955 556942111 /nfs/dbraw/zinc/94/21/11/556942111.db2.gz IHRIALVAEYOSCH-HCOVDNQSSA-O 1 0 442.539 3.835 40 0 IHABRO Cc1cc(Nc2cnccn2)cc([C@H]2CCCN(C(=O)CN(C)Cc3ccccc3F)C2)[nH+]1 ZINC000072375068 556950393 /nfs/dbraw/zinc/95/03/93/556950393.db2.gz MHVXITDWXZAODC-FQEVSTJZSA-N 1 0 448.546 3.901 40 0 IHABRO COc1cc(C[N@@H+]2CCC[C@H]([C@H](NC(=O)C(C)(C)C)c3ccccn3)C2)cc2c1OCO2 ZINC000072398609 556970327 /nfs/dbraw/zinc/97/03/27/556970327.db2.gz ZSDHGEOVOSZXSC-AVRDEDQJSA-N 1 0 439.556 3.935 40 0 IHABRO CC(C)C(=O)N1CCC(c2nc([C@H]3CCC[N@H+](Cc4ccc(F)cc4)C3)cc(=O)[nH]2)CC1 ZINC000072399211 556971779 /nfs/dbraw/zinc/97/17/79/556971779.db2.gz OBNBZOKNHGNGCS-FQEVSTJZSA-N 1 0 440.563 3.651 40 0 IHABRO COc1cccc([C@@H]2CN(C(=O)C[N@@H+]3CC[C@H]4CCCC[C@H]4C3)C[C@H]2c2csnn2)c1 ZINC000257215957 556981301 /nfs/dbraw/zinc/98/13/01/556981301.db2.gz CSKWEIGZPNEZTK-QTPAZIJBSA-N 1 0 440.613 3.768 40 0 IHABRO O=C(NC[C@@H]1CC[C@H]2CN(C(=O)c3cccnc3)c3ccccc3C[N@H+]12)c1ccccc1 ZINC000585110124 557043154 /nfs/dbraw/zinc/04/31/54/557043154.db2.gz MQWFYDPIZKOVQD-GOTSBHOMSA-N 1 0 426.520 3.505 40 0 IHABRO C[C@@H]1CC[C@H]2[N@H+](C1)C[C@H]1[C@H]3C[C@@H]4[C@H](C[C@H](O)[C@H]5C[C@@H](O)CC[C@]45C)[C@@H]3CC[C@H]1[C@]2(C)O ZINC000085885378 557104216 /nfs/dbraw/zinc/10/42/16/557104216.db2.gz IUKLSMSEHKDIIP-RGJQFKFISA-N 1 0 431.661 3.678 40 0 IHABRO CCCN1CCN(C(=O)C2CC[NH2+]CC2)C[C@@H](Cc2cccc(-c3cccc(C)c3)c2)C1=O ZINC000585172736 557135233 /nfs/dbraw/zinc/13/52/33/557135233.db2.gz CXISGXJLIJVTOY-AREMUKBSSA-N 1 0 447.623 3.901 40 0 IHABRO CCc1ccc2[nH]c(=O)c(CN(CCC[NH+](CC)CC)C(=S)NCCCOC)cc2c1 ZINC000006197690 557149427 /nfs/dbraw/zinc/14/94/27/557149427.db2.gz JMNFZECIUDZRHJ-UHFFFAOYSA-N 1 0 446.661 3.535 40 0 IHABRO CCN1CC[C@]2(C[N@H+](CC(C)C)CC23CCN(C(=O)Nc2ccc(OC)cc2)CC3)C1=O ZINC000096144345 557172016 /nfs/dbraw/zinc/17/20/16/557172016.db2.gz FIEUDMZHJNXKTL-VWLOTQADSA-N 1 0 442.604 3.520 40 0 IHABRO COc1cc(C[NH2+]Cc2ccc(F)cc2)ccc1OCc1nnnn1-c1ccc(C)cc1 ZINC000022108260 557177488 /nfs/dbraw/zinc/17/74/88/557177488.db2.gz BUVHJQLVLXBPBE-UHFFFAOYSA-N 1 0 433.487 3.987 40 0 IHABRO COc1cccc(-c2nc(-c3noc4ccc(C(=O)N5CCC[N@H+](C)CC5)cc43)co2)c1 ZINC000096154355 557178000 /nfs/dbraw/zinc/17/80/00/557178000.db2.gz PUKAGWDIYQSHAV-UHFFFAOYSA-N 1 0 432.480 3.936 40 0 IHABRO C[NH+](C)[C@@H]1CCN(C(=O)c2cnc(-c3noc4cc(N5CCCCC5)ccc43)s2)C1 ZINC000096154638 557178779 /nfs/dbraw/zinc/17/87/79/557178779.db2.gz OQAWGWILUNNWHN-MRXNPFEDSA-N 1 0 425.558 3.718 40 0 IHABRO C[NH+](C)C1CCN(C(=O)c2cc(-c3csc(-c4cnccn4)n3)n3ccccc23)CC1 ZINC000096154849 557179101 /nfs/dbraw/zinc/17/91/01/557179101.db2.gz UXCQPZZFKXGXDD-UHFFFAOYSA-N 1 0 432.553 3.686 40 0 IHABRO Cc1c(NC(=O)C2CC[NH+](Cc3ccc(Cl)cc3)CC2)c(=O)n(-c2ccccc2)n1C ZINC000009063397 557180069 /nfs/dbraw/zinc/18/00/69/557180069.db2.gz GRLJGIYQYSHHQX-UHFFFAOYSA-N 1 0 438.959 3.989 40 0 IHABRO O=S1(=O)c2ccccc2OCC2(CC[NH+](Cc3ccccc3F)CC2)CN1CC1CC1 ZINC000096263536 557191410 /nfs/dbraw/zinc/19/14/10/557191410.db2.gz GJABZYWUNRGJEC-UHFFFAOYSA-N 1 0 444.572 3.901 40 0 IHABRO Cc1ccccc1OC[C@@]1(O)COCC[N@H+](C[C@@]2(O)CC[C@H](c3ccccc3)CC2)C1 ZINC000585286699 557225668 /nfs/dbraw/zinc/22/56/68/557225668.db2.gz HVUPOVPIMZIECS-DMDYGQEQSA-N 1 0 425.569 3.526 40 0 IHABRO COc1ccc2[nH]c(=O)c(CN(CC[NH+](C)C)C(=S)Nc3cccc(Cl)c3)cc2c1 ZINC000011340495 557228456 /nfs/dbraw/zinc/22/84/56/557228456.db2.gz BIXWDTYLLZNBNE-UHFFFAOYSA-N 1 0 444.988 3.951 40 0 IHABRO COCCC(=O)N[C@H](c1ccccn1)[C@H]1CCC[N@H+](Cc2ccc(OC(C)C)cc2)C1 ZINC000057774132 557264133 /nfs/dbraw/zinc/26/41/33/557264133.db2.gz HZIKANNGKYALMR-OFVILXPXSA-N 1 0 425.573 3.975 40 0 IHABRO COc1ccc(Cn2nnnc2[C@@H](c2ccccc2)N2CC[NH+](C3CCCCC3)CC2)cc1 ZINC000022929467 557277855 /nfs/dbraw/zinc/27/78/55/557277855.db2.gz XTFMHQCCXVWLMS-RUZDIDTESA-N 1 0 446.599 3.770 40 0 IHABRO COCCn1nnnc1[C@H](C(C)C)[N@H+](Cc1cc2ccc(C)cc2[nH]c1=O)C1CCCC1 ZINC000013498598 557328290 /nfs/dbraw/zinc/32/82/90/557328290.db2.gz ARBABSUVOBILMB-QFIPXVFZSA-N 1 0 438.576 3.611 40 0 IHABRO NC(=O)c1ccc(-c2cnc(N)nc2[C@@H]2CCCC[N@@H+]2CCOc2ccc(F)cc2)cc1 ZINC000072377105 557388967 /nfs/dbraw/zinc/38/89/67/557388967.db2.gz CGJZKAMZDZVNJQ-NRFANRHFSA-N 1 0 435.503 3.570 40 0 IHABRO Cc1cc([C@@H]2[C@H](c3ccccn3)NC(=S)N2CCC[NH+](C)C)c(C)n1-c1nccs1 ZINC000223215030 557446889 /nfs/dbraw/zinc/44/68/89/557446889.db2.gz RXJDNEIAYXDVEI-VQTJNVASSA-N 1 0 440.642 3.870 40 0 IHABRO CC[C@@H]1CCCC[N@@H+]1CCCNC(=O)c1cccc(S(=O)(=O)N(C)c2ccccc2)c1 ZINC000224110156 557562324 /nfs/dbraw/zinc/56/23/24/557562324.db2.gz ANRBIKGCCDYXRT-OAQYLSRUSA-N 1 0 443.613 3.896 40 0 IHABRO CN(c1ccc(C(=O)NCCC[NH+](C)C)c(Cl)c1)S(=O)(=O)c1ccc(Cl)cc1 ZINC000224246710 557580941 /nfs/dbraw/zinc/58/09/41/557580941.db2.gz AXPVSCAIDLCALX-UHFFFAOYSA-N 1 0 444.384 3.500 40 0 IHABRO C[C@@H]1CC[C@@H]2[N@H+](C1)C[C@@H]1[C@@H]3C[C@@H]4[C@H](CC(=O)[C@@H]5C[C@H](O)CC[C@]45C)[C@@H]3CC[C@@H]1[C@]2(C)O ZINC000242522387 557847744 /nfs/dbraw/zinc/84/77/44/557847744.db2.gz IQDIERHFZVCNRZ-NELKAJARSA-N 1 0 429.645 3.886 40 0 IHABRO CC[C@H]1CCCC[N@@H+]1CCCNC(=O)CCCN(c1cccc(C)c1C)S(C)(=O)=O ZINC000260769921 557854347 /nfs/dbraw/zinc/85/43/47/557854347.db2.gz SQOPHEXCVUDCCK-NRFANRHFSA-N 1 0 437.650 3.620 40 0 IHABRO Cc1ccccc1C[NH2+]C[C@H]1O[C@H](Cc2cc(CN(C)Cc3ccccc3)on2)CC[C@@H]1O ZINC000096268991 560054268 /nfs/dbraw/zinc/05/42/68/560054268.db2.gz UNXCHGXKTZMTEC-DOEKTCAHSA-N 1 0 449.595 3.856 40 0 biogenic,in-vitro IHABRO Cc1ccc(C[NH2+]C[C@H]2O[C@H](Cc3cc(CN(C)Cc4ccccc4)on3)CC[C@@H]2O)cc1 ZINC000096268992 560054280 /nfs/dbraw/zinc/05/42/80/560054280.db2.gz FMIHEGIKJSDLIF-DOEKTCAHSA-N 1 0 449.595 3.856 40 0 biogenic,in-vitro IHABRO OC1(COc2ccc(F)cc2)CC[NH+](Cc2cccc(OCCCn3ccnc3)c2)CC1 ZINC000585270007 568616717 /nfs/dbraw/zinc/61/67/17/568616717.db2.gz AFRGGSVNKUROAC-UHFFFAOYSA-N 1 0 439.531 3.897 40 0 IHABRO COCCC(=O)N[C@H]1C(C)(C)[C@@H]2C[C@@H]3[C@@H](c4ccc(OC)c(C[NH+](C)C)c4)OCC[C@@]31C2 ZINC000257209002 568669168 /nfs/dbraw/zinc/66/91/68/568669168.db2.gz BOOBJLMQCFQMHQ-FKDXMPTGSA-N 1 0 444.616 3.792 40 0 IHABRO Cc1cc(C(=O)N(C)C)nc([C@]2(C)CCC[N@H+](Cc3cccc(Oc4ncccn4)c3)C2)n1 ZINC000257214793 568671928 /nfs/dbraw/zinc/67/19/28/568671928.db2.gz CNLMKMINRQEUBX-RUZDIDTESA-N 1 0 446.555 3.623 40 0 IHABRO CN(CC(=O)N1[C@H]2C[C@@]3(C)[C@@H]1CCC[C@H]3[N@H+](C)[C@@H]2Cc1ccccc1)Cc1cccnc1 ZINC000257229361 568678328 /nfs/dbraw/zinc/67/83/28/568678328.db2.gz FXUDAOOPSYXWTH-AMVJKZIMSA-N 1 0 432.612 3.598 40 0 IHABRO O=C(c1ccc(OCC[NH+]2CCCCC2)cc1)N1CCC[C@@H]1c1cncc(-n2ccnc2)n1 ZINC000257274261 568699412 /nfs/dbraw/zinc/69/94/12/568699412.db2.gz NKFWZTWQWOKLHI-HSZRJFAPSA-N 1 0 446.555 3.504 40 0 IHABRO CN(C)c1ncc(-c2cnn(C)c2)c([C@@H]2CC[N@H+](Cc3ccc4c(c3)CC(C)(C)O4)C2)n1 ZINC000257296517 568709907 /nfs/dbraw/zinc/70/99/07/568709907.db2.gz RDEPNBJZWUYSSV-GOSISDBHSA-N 1 0 432.572 3.646 40 0 IHABRO CCc1nc(NC(=O)C[N@@H+]2[C@H](Cc3ccccc3)C[C@]3(C)NC(=O)CCC[C@H]23)sc1C ZINC000257302102 568712206 /nfs/dbraw/zinc/71/22/06/568712206.db2.gz SBOFPBQYXHGOMV-WWEVIYMKSA-N 1 0 440.613 3.697 40 0 IHABRO CC(C)c1ccc(C[C@]2(C)Cc3cc(CC(=O)N(CCO)CC[NH+](C)C)ccc3O2)cc1 ZINC000257313668 568717138 /nfs/dbraw/zinc/71/71/38/568717138.db2.gz UTOPCNHYFQNIAW-HHHXNRCGSA-N 1 0 438.612 3.671 40 0 IHABRO Cc1ccccc1C[N@@H+]1CC[C@H](c2cc3nc(C)c(CCC(=O)NC4CC4)c(C)n3n2)C1 ZINC000257325980 568722875 /nfs/dbraw/zinc/72/28/75/568722875.db2.gz WVGNZCCDIDACSB-NRFANRHFSA-N 1 0 431.584 3.855 40 0 IHABRO O=C(N[C@@H]1CCCC[C@@H](Oc2ccccc2)[C@@H]1O)c1cccc(OCC[NH+]2CCCC2)c1 ZINC000257339863 568728473 /nfs/dbraw/zinc/72/84/73/568728473.db2.gz ZDMWDTGAXKHQRO-UBFVSLLYSA-N 1 0 438.568 3.642 40 0 IHABRO COc1cccc(Nc2cc(C)[nH+]c([C@H]3CCCN(S(=O)(=O)N4CCCC4)C3)c2)c1 ZINC000257344185 568730214 /nfs/dbraw/zinc/73/02/14/568730214.db2.gz ZWCIYPLQUSPOHA-SFHVURJKSA-N 1 0 430.574 3.662 40 0 IHABRO CN(CC(=O)N1[C@@H]2CCC[C@@H]3[N@H+](C)[C@@H](C[C@@]32C)[C@@H]1Cc1ccccc1)Cc1cccnc1 ZINC000257344057 568730287 /nfs/dbraw/zinc/73/02/87/568730287.db2.gz ZVPLCKVYENNWRH-WOKGGPCBSA-N 1 0 432.612 3.598 40 0 IHABRO Cc1ccc(C[N@@H+]2C[C@H](c3cccnc3)[C@@]3(C2)OCCN(Cc2ccsc2)C3=O)s1 ZINC000306127614 568764673 /nfs/dbraw/zinc/76/46/73/568764673.db2.gz GDOQMCWZXNDYTF-FYYLOGMGSA-N 1 0 439.606 3.910 40 0 IHABRO Cc1nc2c(n1C(C)C)CN(C(=O)c1cnccn1)CC21CC[NH+](Cc2ccccc2)CC1 ZINC000306129961 568765900 /nfs/dbraw/zinc/76/59/00/568765900.db2.gz ISQBNNZSUTUXAE-UHFFFAOYSA-N 1 0 444.583 3.752 40 0 IHABRO CC(C)c1nc2c(s1)CN(C(=O)c1cnccn1)CC21CC[NH+](Cc2cccnc2)CC1 ZINC000306132456 568767187 /nfs/dbraw/zinc/76/71/87/568767187.db2.gz LJJUGHKJMQCXIN-UHFFFAOYSA-N 1 0 448.596 3.641 40 0 IHABRO CC(C)n1nccc1[C@@H]1C[N@H+](CC2CCCC2)C[C@@]12OCCN(Cc1ccccc1)C2=O ZINC000306138721 568770767 /nfs/dbraw/zinc/77/07/67/568770767.db2.gz SFRIYXKTQZIBOJ-JYFHCDHNSA-N 1 0 436.600 3.851 40 0 IHABRO COc1ccc(CN2CCO[C@]3(C[N@H+](Cc4cccs4)C[C@@H]3c3cccnc3)C2=O)cc1 ZINC000306141387 568772238 /nfs/dbraw/zinc/77/22/38/568772238.db2.gz VUEBYPPTLUMWSP-NOZRDPDXSA-N 1 0 449.576 3.549 40 0 IHABRO Cc1ncsc1C[NH+]1CCC2(CC1)COc1ccccc1S(=O)(=O)N(C(C)C)C2 ZINC000306141778 568772416 /nfs/dbraw/zinc/77/24/16/568772416.db2.gz WGGKSVPSZVGOSD-UHFFFAOYSA-N 1 0 435.615 3.525 40 0 IHABRO O=C1N(Cc2ccncc2)CCO[C@]12C[N@H+](Cc1cccc(Cl)c1)C[C@H]2c1cccnc1 ZINC000306144109 568773751 /nfs/dbraw/zinc/77/37/51/568773751.db2.gz YWGVFYYMHKYUED-ZCYQVOJMSA-N 1 0 448.954 3.527 40 0 IHABRO Cc1nc(CN2CC[C@@]3(C[N@@H+](Cc4ccco4)C[C@@H]3c3cn(C(C)C)cn3)C2=O)cs1 ZINC000306145172 568774161 /nfs/dbraw/zinc/77/41/61/568774161.db2.gz ZZYUBXUSCVRKCT-OFNKIYASSA-N 1 0 439.585 3.840 40 0 IHABRO C[NH+](C)CCNc1nc(NCc2cccs2)cc(-c2cccc(OC(F)(F)F)c2)n1 ZINC000328962936 568807748 /nfs/dbraw/zinc/80/77/48/568807748.db2.gz BKYTZAIKHMEHSV-UHFFFAOYSA-N 1 0 437.491 3.533 40 0 IHABRO CC(C)c1nc(N2CCc3ccc(S(N)(=O)=O)cc3C2)cc(NC2CCCCC2)[nH+]1 ZINC000329060699 568810737 /nfs/dbraw/zinc/81/07/37/568810737.db2.gz WNDSWFSLJKAPTM-UHFFFAOYSA-N 1 0 429.590 3.555 40 0 IHABRO COCCC(=O)N[C@@H](c1ccccn1)[C@@H]1CCC[N@H+](Cc2ccc(OC(C)C)cc2)C1 ZINC000227308189 569183124 /nfs/dbraw/zinc/18/31/24/569183124.db2.gz HZIKANNGKYALMR-PXDATVDWSA-N 1 0 425.573 3.975 40 0 IHABRO COc1cccc(CN2CCC[C@H]([C@H]3C[C@@H](C(=O)Nc4ccccc4OC)C[N@@H+]3C)C2)c1 ZINC000248130549 569207114 /nfs/dbraw/zinc/20/71/14/569207114.db2.gz NCDNKBWKCYFGNK-YZUZCNPQSA-N 1 0 437.584 3.875 40 0 IHABRO Cc1nn(CC(=O)Nc2ccc(CC[C@H]3CC[N@@H+](C)C[C@H]3C)cc2)c(=O)c2ccccc12 ZINC000248145601 569207381 /nfs/dbraw/zinc/20/73/81/569207381.db2.gz RULPXBDYRYYQOF-NQIIRXRSSA-N 1 0 432.568 3.864 40 0 IHABRO CC(=O)N1c2ccc([C@H](O)C[N@@H+]3CCC[C@@](O)(c4ccc(F)cc4)CC3)cc2C[C@H]1C ZINC000012188759 569224917 /nfs/dbraw/zinc/22/49/17/569224917.db2.gz JAKBBXJVHXQKSW-JHTITAFHSA-N 1 0 426.532 3.530 40 0 IHABRO CNC(=O)[C@]1(Cc2ccc(-c3ccncc3)cc2)C[N@H+](C[C@@H](C)c2ccccc2)CCO1 ZINC000019456209 569226693 /nfs/dbraw/zinc/22/66/93/569226693.db2.gz WHFVWYAFFYCGAW-ZBLYBZFDSA-N 1 0 429.564 3.912 40 0 IHABRO COc1cccc(OC)c1C[N@@H+]1CCC[C@@H]([C@@H](NC(=O)c2ccccn2)c2ccccn2)C1 ZINC000019567043 569227079 /nfs/dbraw/zinc/22/70/79/569227079.db2.gz DIMAJWSELOWJCI-KBMIEXCESA-N 1 0 446.551 3.877 40 0 IHABRO CNC(=O)c1[nH]c(C2CC[NH+](Cc3cnc(C(C)C)nc3)CC2)nc1-c1ccc(OC)cc1 ZINC000019697010 569229939 /nfs/dbraw/zinc/22/99/39/569229939.db2.gz QQMAPUHDRQIZAY-UHFFFAOYSA-N 1 0 448.571 3.738 40 0 IHABRO O=C1N(CCc2ccccc2)CC=CCC12CC[NH+](Cc1ccnc(N3CCCC3)n1)CC2 ZINC000019742677 569236612 /nfs/dbraw/zinc/23/66/12/569236612.db2.gz OJKWLHLMFYSFTR-UHFFFAOYSA-N 1 0 445.611 3.690 40 0 IHABRO COc1ccc(-c2c[n+](-c3c(C)n(C)n(-c4ccccc4)c3=O)c3n2CCCCC3)cc1 ZINC000027525035 569263002 /nfs/dbraw/zinc/26/30/02/569263002.db2.gz VEBVTAOXLFUBAV-UHFFFAOYSA-N 1 0 429.544 3.965 40 0 IHABRO CCOC[C@]1(C[NH3+])[C@@H](c2ccc(Br)cc2)[C@H]1S(=O)(=O)c1ccc(C)cc1 ZINC000252514264 569288195 /nfs/dbraw/zinc/28/81/95/569288195.db2.gz BQPFAFUNMDBNGR-XUVXKRRUSA-N 1 0 438.387 3.679 40 0 IHABRO Cn1cc(C(=O)NCc2ccc(F)cc2)c(CC2CC[NH+](CCc3ccccc3)CC2)n1 ZINC000019756325 569328525 /nfs/dbraw/zinc/32/85/25/569328525.db2.gz BWOHXIXMKRCZKB-UHFFFAOYSA-N 1 0 434.559 3.986 40 0 IHABRO COCCNC(=O)c1cc([C@H]2CC[N@H+](Cc3cccc(C)c3OC)C2)nc2ccccc21 ZINC000019761961 569328908 /nfs/dbraw/zinc/32/89/08/569328908.db2.gz VNABSNBCJFNBNN-IBGZPJMESA-N 1 0 433.552 3.918 40 0 IHABRO CC(C)(C)OC(=O)N[C@@]1(C[NH3+])[C@H](c2cccc(Cl)c2)[C@@H]1S(=O)(=O)c1ccccc1 ZINC000218631833 569458900 /nfs/dbraw/zinc/45/89/00/569458900.db2.gz UGWFIKWKIQAQFF-LQWHRVPQSA-N 1 0 436.961 3.502 40 0 IHABRO CSc1ccc(-c2ccc(=O)n3c2[C@@H]2C[C@H](C3)C[N@@H+](C3CCN(C(C)=O)CC3)C2)cc1 ZINC000004260395 291372729 /nfs/dbraw/zinc/37/27/29/291372729.db2.gz JQOBDJWSOOZEBI-AZUAARDMSA-N 1 0 437.609 3.667 40 0 biogenic,in-vitro IHABRO Cc1nc(-c2ccc(N(C)C)cc2)cc([C@H]2C[N@@H+]3CC[C@H]2C[C@@H]3CNC(=O)C(C)(C)C)n1 ZINC000015672634 291374118 /nfs/dbraw/zinc/37/41/18/291374118.db2.gz HJRIRUJJIUJJEE-NNWRFLSQSA-N 1 0 435.616 3.858 40 0 biogenic,in-vitro IHABRO FC(F)(F)c1nc2c(nnn2Cc2ccccc2)c(N2CC[NH+](C3CCCCC3)CC2)n1 ZINC000013563762 132350120 /nfs/dbraw/zinc/35/01/20/132350120.db2.gz WHWDNXDUXOSNDO-UHFFFAOYSA-N 1 0 445.493 3.743 40 0 IHABRO CN(Cc1cc(C[C@H]2C[NH2+]CC[C@H]2CC(=O)Nc2nccs2)no1)Cc1ccccc1 ZINC000012482038 523171911 /nfs/dbraw/zinc/17/19/11/523171911.db2.gz UCRRMFAAQQXDGH-OALUTQOASA-N 1 0 439.585 3.560 40 0 biogenic,in-vitro IHABRO COc1ccc(CNC(=O)C[C@@H]2CC[NH2+]C[C@@H]2Cc2cc(-c3ccccc3)on2)cc1OC ZINC000015673461 524054402 /nfs/dbraw/zinc/05/44/02/524054402.db2.gz SKYCEZCBFHGNPQ-SFTDATJTSA-N 1 0 449.551 3.834 40 0 biogenic,in-vitro IHABRO COc1ccc(NC(=O)N(CCC[NH+](C)C)Cc2cc3ccc(OC)cc3[nH]c2=O)cc1 ZINC000012707873 524538074 /nfs/dbraw/zinc/53/80/74/524538074.db2.gz IGPQLUIQCOKURT-UHFFFAOYSA-N 1 0 438.528 3.531 40 0 IHABRO Cc1ccc(C(=O)NCCC[NH+]2CCC(C)CC2)cc1NS(=O)(=O)c1ccccc1 ZINC000013632285 526160447 /nfs/dbraw/zinc/16/04/47/526160447.db2.gz CUJZAVYCSZRBSP-UHFFFAOYSA-N 1 0 429.586 3.648 40 0 IHABRO O=C1CC2(CCCC2)CC(=O)N1CCCC[NH+]1CCN(c2nsc3ccccc32)CC1 ZINC000001915508 555724774 /nfs/dbraw/zinc/72/47/74/555724774.db2.gz ZFZPJDFBJFHYIV-UHFFFAOYSA-N 1 0 440.613 3.908 40 0 in-man IHABRO COc1ccc(C[N@@H+]2CCC[C@@H](c3nn(CCNC(C)=O)c4ncccc34)C2)c(C)c1C ZINC000012671350 556409064 /nfs/dbraw/zinc/40/90/64/556409064.db2.gz XOUGNCQKAJEJJE-OAQYLSRUSA-N 1 0 435.572 3.572 40 0 IHABRO COC(=O)c1cc(OC)c(OC)cc1NC(=O)C1CC[NH+](Cc2ccc(Cl)cc2)CC1 ZINC000039741766 556435228 /nfs/dbraw/zinc/43/52/28/556435228.db2.gz GDXROILLVWVDIC-UHFFFAOYSA-N 1 0 446.931 3.995 40 0 IHABRO Cc1cccc(NS(=O)(=O)c2cc(C(=O)NCCC[NH+]3CCCCC3)ccc2C)c1 ZINC000013670651 556551543 /nfs/dbraw/zinc/55/15/43/556551543.db2.gz QLEJMJWVNVQPBP-UHFFFAOYSA-N 1 0 429.586 3.710 40 0 IHABRO CN(c1cccc(NC(=O)[C@@H]2CCC[N@H+](Cc3ccccc3Cl)C2)c1)S(C)(=O)=O ZINC000038856547 556625731 /nfs/dbraw/zinc/62/57/31/556625731.db2.gz HYLXMSIEWGKOGN-QGZVFWFLSA-N 1 0 435.977 3.587 40 0 IHABRO CC(C)C(=O)N1CCC[C@@H](c2cc(=O)[nH]c(C3CC[NH+](CC4CCCCC4)CC3)n2)C1 ZINC000019085469 556699358 /nfs/dbraw/zinc/69/93/58/556699358.db2.gz HYENFLRFXVUNSV-OAQYLSRUSA-N 1 0 428.621 3.892 40 0 IHABRO COc1ccc([C@H](O)C[NH+]2CCC3(CC2)C[C@H](O)c2cc(C)c(C)cc2O3)cc1OC ZINC000019125176 556702892 /nfs/dbraw/zinc/70/28/92/556702892.db2.gz DEMQNPMNPGBYCA-LEWJYISDSA-N 1 0 427.541 3.705 40 0 IHABRO O=C(c1ccccc1C[NH+]1CCCCC1)N1CCOC[C@@H](Cc2cccc3n[nH]cc32)C1 ZINC000257220272 556707391 /nfs/dbraw/zinc/70/73/91/556707391.db2.gz DKFUOINPUSNCTP-FQEVSTJZSA-N 1 0 432.568 3.880 40 0 IHABRO O=C(CC[C@H]1C[N@H+](Cc2ccccc2)C[C@H]1NC(=O)c1ccccc1)Nc1nccs1 ZINC000257248146 556711459 /nfs/dbraw/zinc/71/14/59/556711459.db2.gz JCHSRSYLZXWXLI-LEWJYISDSA-N 1 0 434.565 3.792 40 0 IHABRO Cc1c2cc(C)ccc2oc1C(=O)N1CCC[C@H](c2cc(=O)[nH]c(C3CC[NH+](C)CC3)n2)C1 ZINC000019220384 556715066 /nfs/dbraw/zinc/71/50/66/556715066.db2.gz BNFJNTSXNRAMJA-IBGZPJMESA-N 1 0 448.567 3.962 40 0 IHABRO Cc1cccc(C2(O)CC[NH+](C[C@H](O)c3ccc4c(c3)CCCN4C(=O)C(C)C)CC2)c1 ZINC000019234502 556718814 /nfs/dbraw/zinc/71/88/14/556718814.db2.gz IGMHLHXORZPCBK-VWLOTQADSA-N 1 0 436.596 3.947 40 0 IHABRO COc1cccc(C[N@@H+]2CCC[C@@H](c3nn(C)cc3-c3ccnc(N4CCCC4)n3)C2)c1 ZINC000019290175 556730057 /nfs/dbraw/zinc/73/00/57/556730057.db2.gz XAEAPUYVSFWOIL-HXUWFJFHSA-N 1 0 432.572 3.866 40 0 IHABRO CCC(CC)C(=O)N1CC[C@H](c2nc3c(c(=O)[nH]2)C[N@H+](Cc2ccc(OC)cc2)CC3)C1 ZINC000019500096 556772170 /nfs/dbraw/zinc/77/21/70/556772170.db2.gz GPHVABVUNPPSSG-IBGZPJMESA-N 1 0 438.572 3.501 40 0 IHABRO CCCc1ncc(CN2CCC([C@@H]3C[C@@H](C(=O)Nc4ccc(F)cc4)C[N@@H+]3C)CC2)cn1 ZINC000019525734 556783603 /nfs/dbraw/zinc/78/36/03/556783603.db2.gz HNRAOESWOAWKRT-OFNKIYASSA-N 1 0 439.579 3.739 40 0 IHABRO COc1ccc(OC)c(C[N@@H+]2CC[C@](Cc3cccc(-c4ccncc4)c3)(C(N)=O)C2)c1 ZINC000019551419 556795626 /nfs/dbraw/zinc/79/56/26/556795626.db2.gz IGRACLSGJMTQQR-AREMUKBSSA-N 1 0 431.536 3.686 40 0 IHABRO COc1ccc(OC)c([C@@H]2C[N@H+](Cc3ccccc3)C[C@H]2NC(=O)c2scnc2C)c1 ZINC000019562347 556803825 /nfs/dbraw/zinc/80/38/25/556803825.db2.gz VGYIHYRZPJPXGO-LEWJYISDSA-N 1 0 437.565 3.867 40 0 IHABRO COc1cccc(C[N@@H+]2CCC[C@H](c3n[nH]cc3-c3ccnc(N4CCCC4)n3)C2)c1OC ZINC000019567766 556807887 /nfs/dbraw/zinc/80/78/87/556807887.db2.gz LFIMDXPIJQPDOG-SFHVURJKSA-N 1 0 448.571 3.864 40 0 IHABRO CS(=O)(=O)N1CCCc2cc([C@@H](O)C[N@H+]3CC=C(c4ccc(Cl)cc4)CC3)ccc21 ZINC000019572425 556812465 /nfs/dbraw/zinc/81/24/65/556812465.db2.gz DBQDUEHXVQIWQO-QHCPKHFHSA-N 1 0 447.000 3.875 40 0 IHABRO COCc1ccccc1CNC(=O)c1ccc([C@@H]2CCC[N@H+](Cc3ccccn3)C2)nc1 ZINC000019706084 556863980 /nfs/dbraw/zinc/86/39/80/556863980.db2.gz HOHXOUKJUAFKEB-JOCHJYFZSA-N 1 0 430.552 3.933 40 0 IHABRO CNc1nc([C@H]2CCC[NH2+]2)nc2c1CCN(C(=O)C1(c3ccc(OC)cc3)CCCCC1)C2 ZINC000019707283 556866499 /nfs/dbraw/zinc/86/64/99/556866499.db2.gz OFZPIIVAJJHFMD-OAQYLSRUSA-N 1 0 449.599 3.738 40 0 IHABRO CNc1nc([C@@H]2CCC[NH2+]2)nc2c1CN(CC(=O)Nc1ccccc1-c1ccccc1)CC2 ZINC000019710810 556874408 /nfs/dbraw/zinc/87/44/08/556874408.db2.gz RPXDDHKRAXAGDV-QHCPKHFHSA-N 1 0 442.567 3.607 40 0 IHABRO Cc1cccc(OCC[NH+]2CCC(Cc3nn(C)cc3C(=O)Nc3nccs3)CC2)c1 ZINC000019756504 556900461 /nfs/dbraw/zinc/90/04/61/556900461.db2.gz RLIBDVRVNQFRAT-UHFFFAOYSA-N 1 0 439.585 3.771 40 0 IHABRO CCS(=O)(=O)N1CCCC[C@H]1c1nnc(C2CC[NH+](Cc3ccc(C)c(C)c3)CC2)o1 ZINC000072344914 556916132 /nfs/dbraw/zinc/91/61/32/556916132.db2.gz HZVJFEMQPYXWAZ-NRFANRHFSA-N 1 0 446.617 3.943 40 0 IHABRO CN1CC[NH+](Cc2ccc(-c3c[nH]nc3[C@H]3CCCN(C(=O)OC(C)(C)C)C3)cc2)CC1 ZINC000072360813 556933235 /nfs/dbraw/zinc/93/32/35/556933235.db2.gz MXCFYXRVLCZHJJ-NRFANRHFSA-N 1 0 439.604 3.939 40 0 IHABRO COCCNC(=O)c1sc2ccccc2c1C[C@@H]1CCCC[N@@H+]1Cc1ccnn1C ZINC000072370610 556935798 /nfs/dbraw/zinc/93/57/98/556935798.db2.gz QKGFLLQZWVQISB-KRWDZBQOSA-N 1 0 426.586 3.608 40 0 IHABRO COc1ccc(C(=O)N[C@@H]2C(=O)N/[N+](=C\c3ccc(Cl)cc3)[C@@H]2c2ccc(C)cc2)cc1 ZINC000409059871 556936875 /nfs/dbraw/zinc/93/68/75/556936875.db2.gz YDABERZIOAKJGF-LMOLPZMTSA-O 1 0 448.930 3.673 40 0 IHABRO O=C(N[C@H]1C(=O)N/[N+](=C\c2ccc(F)cc2)[C@H]1c1ccc(Cl)cc1)c1ccc(F)cc1 ZINC000409054873 556938528 /nfs/dbraw/zinc/93/85/28/556938528.db2.gz OGQVLXXYTVFTGO-VZGOGJKNSA-O 1 0 440.857 3.634 40 0 IHABRO Cc1nc(C2CC[NH+](C3CCOCC3)CC2)nc2c1CC(=O)N2CCCc1ccccc1 ZINC000072371962 556941635 /nfs/dbraw/zinc/94/16/35/556941635.db2.gz ZGEVBCUCLYCNLU-UHFFFAOYSA-N 1 0 434.584 3.665 40 0 IHABRO Cc1ccc([C@@H]2[C@H](NC(=O)c3cccc(C)c3)C(=O)N/[N+]2=C\c2ccc(Cl)cc2)cc1 ZINC000409075233 556943538 /nfs/dbraw/zinc/94/35/38/556943538.db2.gz XTMIBTNOFMFEPB-LMOLPZMTSA-O 1 0 432.931 3.973 40 0 IHABRO Cc1cc(Nc2cccc(C3CC[NH+](Cc4ccc5c(c4)n(C)c(=O)n5C)CC3)n2)no1 ZINC000072376176 556954256 /nfs/dbraw/zinc/95/42/56/556954256.db2.gz ZEOCRASAYFEQIX-UHFFFAOYSA-N 1 0 432.528 3.692 40 0 IHABRO CC[C@@H](C)N1CN(c2ccccc2)C2(CC[NH+](C[C@@H]3COc4ccccc4O3)CC2)C1=O ZINC000073335083 556976865 /nfs/dbraw/zinc/97/68/65/556976865.db2.gz DTTVXMWPIYNNBR-IFMALSPDSA-N 1 0 435.568 3.766 40 0 IHABRO CC(C)[N@@H+]1Cc2c(-c3ccccc3)ncn2[C@@]2(CCCN(C(=O)Cc3ccccn3)C2)C1 ZINC000585107055 557041752 /nfs/dbraw/zinc/04/17/52/557041752.db2.gz PETUOFDHCQCNHT-AREMUKBSSA-N 1 0 429.568 3.730 40 0 IHABRO Cc1noc(C)c1C(=O)NC[C@H]1CC[C@H]2CN(C(=O)c3ccccc3)c3ccccc3C[N@H+]12 ZINC000585110139 557042948 /nfs/dbraw/zinc/04/29/48/557042948.db2.gz NMBWSBITNVBAJJ-YADHBBJMSA-N 1 0 444.535 3.715 40 0 IHABRO C[C@H]1CC[C@@H]2[N@H+](C1)C[C@H]1[C@H]3C[C@@H]4[C@H](C[C@H](O)[C@H]5C[C@@H](O)CC[C@]45C)[C@@H]3CC[C@H]1[C@]2(C)O ZINC000085885386 557104197 /nfs/dbraw/zinc/10/41/97/557104197.db2.gz IUKLSMSEHKDIIP-PNRXBNBFSA-N 1 0 431.661 3.678 40 0 IHABRO O=C(NC[C@@H]1CCC[N@@H+]2CCCC[C@H]12)[C@H]1CC[C@H](Cn2cnc3ccccc3c2=O)CC1 ZINC000100797344 557117514 /nfs/dbraw/zinc/11/75/14/557117514.db2.gz MDRVZJZQLWPFPS-SEDAZVQISA-N 1 0 436.600 3.584 40 0 IHABRO CCCCOc1ccc(C(=O)NC(=S)Nc2ccc(N3CC[NH+](C)CC3)cc2)cc1 ZINC000002178063 557128589 /nfs/dbraw/zinc/12/85/89/557128589.db2.gz WMBORGFPEMDKDX-UHFFFAOYSA-N 1 0 426.586 3.744 40 0 IHABRO CC[NH+](CC)CCN(Cc1cc2ccc(OC)cc2[nH]c1=O)C(=S)NC1CCCCC1 ZINC000006193460 557148404 /nfs/dbraw/zinc/14/84/04/557148404.db2.gz BCSIZPBGYMGCED-UHFFFAOYSA-N 1 0 444.645 3.888 40 0 IHABRO COc1cccc(-c2ccc3ccc(-n4nccc4C(=O)N4CC[C@H]([NH+](C)C)C4)n3c2)c1 ZINC000096155290 557179729 /nfs/dbraw/zinc/17/97/29/557179729.db2.gz XPMZVBAQCCYBGD-NRFANRHFSA-N 1 0 429.524 3.577 40 0 IHABRO Cn1ccnc1COc1ccc(C[N@@H+]2CCC[C@](O)(COc3ccccc3F)CC2)cc1 ZINC000585271406 557214492 /nfs/dbraw/zinc/21/44/92/557214492.db2.gz YDQDKKXDKFPANE-RUZDIDTESA-N 1 0 439.531 3.934 40 0 IHABRO CC(=O)N1CC[N@@H+]([C@H]2CC[C@H](c3ccccc3)CC2)C[C@@](O)(COc2cccc(F)c2)C1 ZINC000585281982 557221402 /nfs/dbraw/zinc/22/14/02/557221402.db2.gz DMPKEIYDVRQGLE-QIGHUWCUSA-N 1 0 440.559 3.826 40 0 IHABRO COc1ccc(-c2noc(CN(C)C(=O)C3CC[NH+](Cc4ccccc4C)CC3)n2)cc1 ZINC000219405741 557242811 /nfs/dbraw/zinc/24/28/11/557242811.db2.gz LGOYNXUUHCBVCU-UHFFFAOYSA-N 1 0 434.540 3.924 40 0 IHABRO COc1cccc(-c2noc(CNC(=O)C3CC[NH+](Cc4ccc(Cl)cc4)CC3)n2)c1 ZINC000219413614 557243607 /nfs/dbraw/zinc/24/36/07/557243607.db2.gz ISPWCEABPNWMGE-UHFFFAOYSA-N 1 0 440.931 3.927 40 0 IHABRO Fc1ccc([C@H](c2nnnn2Cc2ccccc2)N2CC[NH+](C3CCCCC3)CC2)cc1 ZINC000022929116 557277474 /nfs/dbraw/zinc/27/74/74/557277474.db2.gz QMNIXPDBWAYAOR-XMMPIXPASA-N 1 0 434.563 3.900 40 0 IHABRO COc1ccc2c(c1)OC1(CC[NH+](C[C@H](O)c3ccc(Br)cc3)CC1)C[C@@H]2O ZINC000013998244 557402617 /nfs/dbraw/zinc/40/26/17/557402617.db2.gz WFMHTROHQNRTAM-PMACEKPBSA-N 1 0 448.357 3.842 40 0 IHABRO COc1ccc(-n2cccc2[C@@H]2[C@H](c3ccccn3)NC(=S)N2CCC[NH+](C)C)cc1 ZINC000223237818 557449765 /nfs/dbraw/zinc/44/97/65/557449765.db2.gz LUSACEARKGVBFH-XZOQPEGZSA-N 1 0 435.597 3.805 40 0 IHABRO CCOc1ccc(-n2cccc2[C@H]2[C@@H](c3ccccn3)NC(=S)N2CC[NH+](C)C)cc1 ZINC000223280022 557455301 /nfs/dbraw/zinc/45/53/01/557455301.db2.gz RLPIIBPRDLKKFZ-PKTZIBPZSA-N 1 0 435.597 3.805 40 0 IHABRO COc1ccc(NC(=O)[C@H]2C[C@H](CCSC)[NH2+][C@@]23C(=O)Nc2c3cc(C)cc2C)cc1 ZINC000015972195 557468458 /nfs/dbraw/zinc/46/84/58/557468458.db2.gz ZYNUTHFIZQWYSX-WPSZSDGUSA-N 1 0 439.581 3.829 40 0 IHABRO Cc1ccc(N(C)S(=O)(=O)c2cccc(C(=O)NCCC[N@H+]3CCC[C@@H](C)C3)c2)cc1 ZINC000224149124 557566951 /nfs/dbraw/zinc/56/69/51/557566951.db2.gz UYPUVSUPAQEAMK-HXUWFJFHSA-N 1 0 443.613 3.672 40 0 IHABRO CC[C@@H]1CCCC[N@@H+]1CCCNC(=O)c1ccc(N(C)S(=O)(=O)c2ccccc2)cc1 ZINC000224179543 557571751 /nfs/dbraw/zinc/57/17/51/557571751.db2.gz DCTSBQAGWOIMPR-OAQYLSRUSA-N 1 0 443.613 3.896 40 0 IHABRO CCn1c2ccc(S(=O)(=O)NCc3ccc(C[NH+]4CCCCC4)cc3)cc2sc1=O ZINC000224540310 557618579 /nfs/dbraw/zinc/61/85/79/557618579.db2.gz UACCZVARLIPDDO-UHFFFAOYSA-N 1 0 445.610 3.547 40 0 IHABRO Cc1ccc(Cl)c(OC[C@]2(O)CCC[N@H+](CC(=O)NCc3cccc(F)c3)CC2)c1 ZINC000585274646 568618731 /nfs/dbraw/zinc/61/87/31/568618731.db2.gz XXERSDXAHFYAEE-QHCPKHFHSA-N 1 0 434.939 3.700 40 0 IHABRO COCCC(=O)N[C@H]1C(C)(C)[C@@H]2C[C@@H]3[C@@H](c4cc(C[NH+](C)C)ccc4OC)OCC[C@@]31C2 ZINC000257201782 568666179 /nfs/dbraw/zinc/66/61/79/568666179.db2.gz AJAVPGZYZSIQAK-MFLQQMQESA-N 1 0 444.616 3.792 40 0 IHABRO O=C(C1CC[NH+](Cc2ccccn2)CC1)N1CCC[C@H]1c1nc(Cc2ccc(F)cc2)n[nH]1 ZINC000257203280 568666737 /nfs/dbraw/zinc/66/67/37/568666737.db2.gz APIAWKTYCVBETI-QFIPXVFZSA-N 1 0 448.546 3.505 40 0 IHABRO Cc1cc(Nc2ncccn2)cc(C2CCN(C(=O)CN(C)Cc3ccccc3F)CC2)[nH+]1 ZINC000257207612 568668534 /nfs/dbraw/zinc/66/85/34/568668534.db2.gz BIMFXYSBTPDIEB-UHFFFAOYSA-N 1 0 448.546 3.901 40 0 IHABRO Cc1cc(C(=O)N(C)C)nc([C@@]2(C)CCC[N@H+](Cc3cccc(Oc4ncccn4)c3)C2)n1 ZINC000257214794 568671925 /nfs/dbraw/zinc/67/19/25/568671925.db2.gz CNLMKMINRQEUBX-VWLOTQADSA-N 1 0 446.555 3.623 40 0 IHABRO C[NH+](C)CC(C)(C)CNC(=O)C1(Cc2ccc(-c3cccnc3)cc2F)CCOCC1 ZINC000257228578 568678126 /nfs/dbraw/zinc/67/81/26/568678126.db2.gz FUJYQUPYICGZOX-UHFFFAOYSA-N 1 0 427.564 3.931 40 0 IHABRO CC[NH+]1CCC(CC(=O)N2CCO[C@H](c3cc(Nc4cccc(C)n4)cc(C)n3)C2)CC1 ZINC000257233185 568680804 /nfs/dbraw/zinc/68/08/04/568680804.db2.gz GOESMZPBBOPXGB-QHCPKHFHSA-N 1 0 437.588 3.859 40 0 IHABRO Cc1nccn1-c1cccc([C@@H]2CCCN2C(=O)COc2ccc(C[NH+]3CCCC3)cc2)n1 ZINC000257249123 568688148 /nfs/dbraw/zinc/68/81/48/568688148.db2.gz JGXAEOZRKXBTBA-DEOSSOPVSA-N 1 0 445.567 3.914 40 0 IHABRO COc1cccc(Nc2cc(C)[nH+]c([C@@H]3CCN(C(=O)Cn4nnc5ccccc54)C3)c2)c1 ZINC000257273449 568699247 /nfs/dbraw/zinc/69/92/47/568699247.db2.gz NGPXHFTVOPAORM-GOSISDBHSA-N 1 0 442.523 3.903 40 0 IHABRO COc1ccccc1C[N@@H+]1CC[C@@H](c2cc3nc(C)c(CCC(=O)NC(C)C)c(C)n3n2)C1 ZINC000257292305 568707746 /nfs/dbraw/zinc/70/77/46/568707746.db2.gz QKWSVWWMTGCAMT-HXUWFJFHSA-N 1 0 449.599 3.801 40 0 IHABRO CC(C)c1ccc(C[C@@]2(C)Cc3cc(CC(=O)N(CCO)CC[NH+](C)C)ccc3O2)cc1 ZINC000257313669 568717159 /nfs/dbraw/zinc/71/71/59/568717159.db2.gz UTOPCNHYFQNIAW-MHZLTWQESA-N 1 0 438.612 3.671 40 0 IHABRO CCN1CC[N@H+](Cc2cccnc2NC)C[C@@H](Cc2ccccc2-c2cccnc2)C1=O ZINC000257319902 568719935 /nfs/dbraw/zinc/71/99/35/568719935.db2.gz VUNWVEAYTFLILE-HSZRJFAPSA-N 1 0 429.568 3.708 40 0 IHABRO CNC(=O)[C@@]1(c2ccccn2)CCC[N@H+](CC(=O)N(c2ccccc2)c2ccccc2)C1 ZINC000257339133 568728214 /nfs/dbraw/zinc/72/82/14/568728214.db2.gz ZAHXGYIFIFSJMQ-SANMLTNESA-N 1 0 428.536 3.526 40 0 IHABRO Cc1cc(OC[C@]2(CC(=O)N3CCN(C)CC3)CCC[N@H+](CC3CC3)C2)ccc1Cl ZINC000257343427 568729879 /nfs/dbraw/zinc/72/98/79/568729879.db2.gz ZSZPFOPVFMEFHK-DEOSSOPVSA-N 1 0 434.024 3.684 40 0 IHABRO c1csc(C[N@H+]2CCN(CC3CC3)[C@@H](c3cn4c(cccc4N4CCOCC4)n3)C2)c1 ZINC000306125940 568763945 /nfs/dbraw/zinc/76/39/45/568763945.db2.gz DGNYXVQSWMPMSO-JOCHJYFZSA-N 1 0 437.613 3.501 40 0 IHABRO Cc1ccc(C[N@@H+]2C[C@@H](c3cccnc3)[C@@]3(C2)OCCN(Cc2ccsc2)C3=O)s1 ZINC000306127617 568764638 /nfs/dbraw/zinc/76/46/38/568764638.db2.gz GDOQMCWZXNDYTF-JTHBVZDNSA-N 1 0 439.606 3.910 40 0 IHABRO CC(C)n1nccc1[C@@H]1C[N@H+](Cc2ccncc2)C[C@]12CCCN(Cc1cccnc1)C2=O ZINC000306127887 568764903 /nfs/dbraw/zinc/76/49/03/568764903.db2.gz GJWFRVZUEKUVOZ-JYFHCDHNSA-N 1 0 444.583 3.662 40 0 IHABRO O=C1N(Cc2ccsc2)CCO[C@@]12C[N@H+](Cc1cccc(F)c1)C[C@@H]2c1cccnc1 ZINC000306128351 568765152 /nfs/dbraw/zinc/76/51/52/568765152.db2.gz GYLONOFBTDSHJC-ISKFKSNPSA-N 1 0 437.540 3.679 40 0 IHABRO C[NH+]1CCC(n2ncc3c2-c2ccccc2OC32CCN(C(=O)c3ccco3)CC2)CC1 ZINC000306132157 568767218 /nfs/dbraw/zinc/76/72/18/568767218.db2.gz LAHDHZMBPXHGOL-UHFFFAOYSA-N 1 0 432.524 3.934 40 0 IHABRO O=C(Nc1cccc(F)c1)c1nnc2n1C[C@H]1C[N@@H+](Cc3ccccc3Cl)C[C@H]1C2 ZINC000306132783 568767384 /nfs/dbraw/zinc/76/73/84/568767384.db2.gz LSBDLSCRGZKHOH-HZPDHXFCSA-N 1 0 425.895 3.627 40 0 IHABRO COc1ccc(C[NH+]2CCC3(CC2)CN(C)C(=O)c2cn(C4CCCC4)nc23)c(F)c1 ZINC000306134396 568768536 /nfs/dbraw/zinc/76/85/36/568768536.db2.gz NLVXEMOSBYDBKN-UHFFFAOYSA-N 1 0 426.536 3.765 40 0 IHABRO COc1cccc(CNC(=O)[C@@H]2COCC[N@H+](Cc3cccnc3)[C@H]2c2ccccc2)c1 ZINC000306139715 568771216 /nfs/dbraw/zinc/77/12/16/568771216.db2.gz TYEQRSBERYJEPM-RPBOFIJWSA-N 1 0 431.536 3.596 40 0 IHABRO Cc1c(Br)cccc1Nc1cc(-c2ccccn2)nc(NCCC[NH+](C)C)n1 ZINC000328979594 568808433 /nfs/dbraw/zinc/80/84/33/568808433.db2.gz GGXMZYSDDRLJSW-UHFFFAOYSA-N 1 0 441.377 3.561 40 0 IHABRO COc1cccc(Nc2cc(-c3cccc(OC(F)(F)F)c3)nc(NCC[NH+](C)C)n2)c1 ZINC000328999365 568808818 /nfs/dbraw/zinc/80/88/18/568808818.db2.gz JWUHPAMJZOAWJW-UHFFFAOYSA-N 1 0 447.461 3.612 40 0 IHABRO O=C(c1ccccc1F)N1CCc2c(=O)[nH]c([C@@H]3CC[N@H+](C[C@@H]4CC=CCC4)C3)nc2C1 ZINC000247798803 569206168 /nfs/dbraw/zinc/20/61/68/569206168.db2.gz DSJRLLXGMSUEIF-QZTJIDSGSA-N 1 0 436.531 3.665 40 0 IHABRO CCN(CC)S(=O)(=O)c1ccc(NC(=O)C2CC[NH+](Cc3ccccc3F)CC2)cc1 ZINC000009063534 569219933 /nfs/dbraw/zinc/21/99/33/569219933.db2.gz ZTIOLVQEIYSNNG-UHFFFAOYSA-N 1 0 447.576 3.707 40 0 IHABRO CCOC(=O)[C@@]1(C[C@H]2CC(c3ccc(F)cc3)=NO2)CCC[N@H+](Cc2cncn2CC)C1 ZINC000019578625 569227353 /nfs/dbraw/zinc/22/73/53/569227353.db2.gz OHAJZVVXTJCKQX-ZJSXRUAMSA-N 1 0 442.535 3.771 40 0 IHABRO NC(=O)C1(Cc2ccc(-c3cccnc3)cc2)CC[NH+](Cc2ccc3c(c2)OCCO3)CC1 ZINC000019700443 569231138 /nfs/dbraw/zinc/23/11/38/569231138.db2.gz WPFLOUJCKGQVGT-UHFFFAOYSA-N 1 0 443.547 3.830 40 0 IHABRO COc1c(C)cccc1C[N@@H+]1CC[C@@H](c2c3cccnc3sc2C(=O)N(C)CCO)C1 ZINC000019702608 569232188 /nfs/dbraw/zinc/23/21/88/569232188.db2.gz ABQNFVBNXQWZJZ-QGZVFWFLSA-N 1 0 439.581 3.667 40 0 IHABRO CCN(C(=O)C[NH+](CC)CC)[C@@H]1CCO[C@H](c2ccc(C(=O)Nc3nccs3)cc2)C1 ZINC000019712715 569235443 /nfs/dbraw/zinc/23/54/43/569235443.db2.gz IARSREKQXUQYSR-UXHICEINSA-N 1 0 444.601 3.806 40 0 IHABRO C[NH+]1CCN(c2ccccc2NC(=S)NC(=O)CC23CC4CC(CC(C4)C2)C3)CC1 ZINC000033656535 569245485 /nfs/dbraw/zinc/24/54/85/569245485.db2.gz WQNIHYFWUQNISZ-UHFFFAOYSA-N 1 0 426.630 3.858 40 0 IHABRO COc1ccccc1CNC(=O)c1cc([C@@H]2CC[N@H+](Cc3ccc4ncccc4c3)C2)n[nH]1 ZINC000019707689 569327469 /nfs/dbraw/zinc/32/74/69/569327469.db2.gz AMXIWBCYAMGPOH-OAQYLSRUSA-N 1 0 441.535 3.886 40 0 IHABRO C[NH2+]Cc1cc(N(C)C)nc([C@@H]2CCCN2C(=O)c2oc3ccc(Cl)cc3c2C)n1 ZINC000019760497 569328761 /nfs/dbraw/zinc/32/87/61/569328761.db2.gz PXQYKOJJBWPGRN-KRWDZBQOSA-N 1 0 427.936 3.947 40 0 IHABRO CC(C)(C)OC(=O)N[C@]1(C[NH3+])[C@@H](c2ccccc2)[C@@H]1S(=O)(=O)c1ccc(Cl)cc1 ZINC000218059087 569456199 /nfs/dbraw/zinc/45/61/99/569456199.db2.gz WAPZTEYKJAHIHL-BBTUJRGHSA-N 1 0 436.961 3.502 40 0 IHABRO CCOC[C@]1(C[NH3+])[C@H](c2ccc(Br)cc2)[C@@H]1S(=O)(=O)c1ccc(C)cc1 ZINC000218229222 569456831 /nfs/dbraw/zinc/45/68/31/569456831.db2.gz BQPFAFUNMDBNGR-HSALFYBXSA-N 1 0 438.387 3.679 40 0 IHABRO CCCC[C@](C)(O)[C@H]1C[C@]23C=C[C@]1(OC)[C@@]1(C)Oc4c5c(ccc4O)C[C@H]2[N@@H+](C)CC[C@]513 ZINC000096316375 291366672 /nfs/dbraw/zinc/36/66/72/291366672.db2.gz NODDVOPQRZIFJX-MTWWXGLVSA-N 1 0 439.596 3.944 40 0 biogenic,in-vitro IHABRO COCc1cc(C[C@@H]2CC[C@H](O)[C@@H](C[NH+](Cc3ccccc3)Cc3ccccc3)O2)no1 ZINC000077262387 291368775 /nfs/dbraw/zinc/36/87/75/291368775.db2.gz JGXSYUMMSYLKFP-AYRHNUGRSA-N 1 0 436.552 3.974 40 0 biogenic,in-vitro IHABRO CC(C)(C)[C@@H]1C[C@H](C(F)(F)F)n2nc(C3CC[NH+](CCN4CCOCC4)CC3)cc2N1 ZINC000022915837 518948179 /nfs/dbraw/zinc/94/81/79/518948179.db2.gz ZLXAYHDKDSHBAN-RBUKOAKNSA-N 1 0 443.558 3.728 40 0 IHABRO CCOc1ccc(C[N@@H+]2CCC[C@H]([C@@H]3C[C@H](C(F)(F)F)n4ncnc4N3)C2)cc1OC ZINC000012182122 520972303 /nfs/dbraw/zinc/97/23/03/520972303.db2.gz GUMSRHAIURXJMJ-TXPKVOOTSA-N 1 0 439.482 3.885 40 0 IHABRO CCOc1ncc(C2(O)CC[NH+](Cc3cc4c(cc3OC)CCCC4)CC2)c(OCC)n1 ZINC000012186413 521610938 /nfs/dbraw/zinc/61/09/38/521610938.db2.gz MILQHFDSFRVOQB-UHFFFAOYSA-N 1 0 441.572 3.645 40 0 IHABRO C[NH+](C)CCN(Cc1cc2cc3c(cc2[nH]c1=O)OCO3)C(=O)Nc1cccc(Cl)c1 ZINC000012710694 521749084 /nfs/dbraw/zinc/74/90/84/521749084.db2.gz PHRPISCGQVYOOP-UHFFFAOYSA-N 1 0 442.903 3.506 40 0 IHABRO COc1cc(C[NH2+]CCCSc2nnnn2C)cc(Cl)c1OCc1ccccc1 ZINC000022109312 522450440 /nfs/dbraw/zinc/45/04/40/522450440.db2.gz CMTOTNHKFGVXIW-UHFFFAOYSA-N 1 0 433.965 3.723 40 0 IHABRO Cc1ccc(C[NH+]2CCC(O)(Cn3cnc4sc5c(c4c3=O)CC[C@H](C)C5)CC2)o1 ZINC000012188501 524440391 /nfs/dbraw/zinc/44/03/91/524440391.db2.gz JGNJWGMXSOMVEP-HNNXBMFYSA-N 1 0 427.570 3.511 40 0 IHABRO COc1ccccc1NC(=O)N(CC[NH+]1CCCC1)Cc1cc2cccc(C)c2[nH]c1=O ZINC000012703848 524609342 /nfs/dbraw/zinc/60/93/42/524609342.db2.gz LCRRWBSRATWTTB-UHFFFAOYSA-N 1 0 434.540 3.975 40 0 IHABRO COc1ccc2c(c1)CN(C(C)=O)C[C@H]([C@@H]1CCC[N@H+](Cc3cccc(OC)c3F)C1)O2 ZINC000012235420 525539095 /nfs/dbraw/zinc/53/90/95/525539095.db2.gz FKJBRMVKNDEVTA-HOYKHHGWSA-N 1 0 442.531 3.865 40 0 IHABRO Cc1ccc(S(=O)(=O)Nc2ccc(Cl)c(C(=O)NCCC[NH+]3CCCC3)c2)cc1 ZINC000020492362 525602411 /nfs/dbraw/zinc/60/24/11/525602411.db2.gz CSDQAMAFINKXLI-UHFFFAOYSA-N 1 0 435.977 3.665 40 0 IHABRO COc1cccc(C[NH2+]CCCSc2nnnn2C)c1OCc1ccccc1Cl ZINC000022109176 526012754 /nfs/dbraw/zinc/01/27/54/526012754.db2.gz QQFNUZAMIYEOET-UHFFFAOYSA-N 1 0 433.965 3.723 40 0 IHABRO C[C@H]1CCC[N@H+](Cc2ccc(C(=O)Nc3ccc(S(=O)(=O)N4CCCC4)cc3)cc2)C1 ZINC000030854619 556509787 /nfs/dbraw/zinc/50/97/87/556509787.db2.gz PGSCGGPNZHFDNA-IBGZPJMESA-N 1 0 441.597 3.955 40 0 IHABRO CC1CC[NH+](CCCNC(=O)c2ccc(N(Cc3ccccc3)S(C)(=O)=O)cc2)CC1 ZINC000013632192 556539519 /nfs/dbraw/zinc/53/95/19/556539519.db2.gz RHVSRRVEKATAQS-UHFFFAOYSA-N 1 0 443.613 3.505 40 0 IHABRO Cc1ccc(C(=O)NCCC[NH+]2CCCCCC2)cc1NS(=O)(=O)c1ccccc1 ZINC000013668703 556549191 /nfs/dbraw/zinc/54/91/91/556549191.db2.gz SWKNXGCZXBOBNE-UHFFFAOYSA-N 1 0 429.586 3.792 40 0 IHABRO O=C(NCc1cccc(CN2CCOCC2)c1)[C@H]1CCC[N@@H+](Cc2ccccc2Cl)C1 ZINC000038830764 556621633 /nfs/dbraw/zinc/62/16/33/556621633.db2.gz KNSLKCBBEQHCJD-QHCPKHFHSA-N 1 0 442.003 3.701 40 0 IHABRO C[C@@H](NC(=O)[C@@H]1CCC[N@H+](Cc2ccccc2Cl)C1)c1ccc(S(C)(=O)=O)cc1 ZINC000044857070 556672896 /nfs/dbraw/zinc/67/28/96/556672896.db2.gz ZCLAYDYXWMPHNT-VQIMIIECSA-N 1 0 434.989 3.833 40 0 IHABRO CC[NH+](CC)Cc1ccc(NC(=O)[C@@H]2CCCN(S(=O)(=O)c3cccs3)C2)cc1 ZINC000044946453 556683506 /nfs/dbraw/zinc/68/35/06/556683506.db2.gz BCBYSURPHPVVEI-GOSISDBHSA-N 1 0 435.615 3.629 40 0 IHABRO CC[NH+](CC)Cc1ccc(NC(=O)[C@H]2CCCN(S(=O)(=O)c3cccs3)C2)cc1 ZINC000044946458 556683509 /nfs/dbraw/zinc/68/35/09/556683509.db2.gz BCBYSURPHPVVEI-SFHVURJKSA-N 1 0 435.615 3.629 40 0 IHABRO CC(=O)Nc1ccc(C[NH+]2CCC(c3cc(N(C)C)nc(-c4cccnc4)n3)CC2)cc1 ZINC000019022441 556694278 /nfs/dbraw/zinc/69/42/78/556694278.db2.gz BFPNVOODGGLPBA-UHFFFAOYSA-N 1 0 430.556 3.943 40 0 IHABRO C[C@H](C(=O)N1CCC[C@@H]([C@@H]2C[C@H](C(F)F)n3nc(C(C)(C)C)cc3N2)C1)[NH+]1CCCC1 ZINC000019078260 556695219 /nfs/dbraw/zinc/69/52/19/556695219.db2.gz MSXGFFFIKZDDKB-ZJPYXAASSA-N 1 0 437.579 3.894 40 0 IHABRO CC(C)C(=O)N1CCC(c2nc([C@@H]3CCC[N@H+](Cc4ccccc4F)C3)cc(=O)[nH]2)CC1 ZINC000019085355 556699316 /nfs/dbraw/zinc/69/93/16/556699316.db2.gz PZZLGFHUMQTINP-HXUWFJFHSA-N 1 0 440.563 3.651 40 0 IHABRO CC(C)C(=O)N1CCCc2cc([C@@H](O)C[NH+]3CCN(c4ccc(F)cc4)CC3)ccc21 ZINC000019085739 556699557 /nfs/dbraw/zinc/69/95/57/556699557.db2.gz WLBFYCOZGIBFSM-DEOSSOPVSA-N 1 0 425.548 3.617 40 0 IHABRO Cc1cc(-c2cnc3cc(C)nn3c2[C@@H]2CCC[N@H+](CC(=O)N3CCCCCC3)C2)on1 ZINC000019124143 556702532 /nfs/dbraw/zinc/70/25/32/556702532.db2.gz RADVYAFKFLGFDD-LJQANCHMSA-N 1 0 436.560 3.583 40 0 IHABRO CC(=O)Nc1ccc([C@H](O)C[NH+]2CCC3(CC2)C[C@H](O)c2cc(Cl)c(C)cc2O3)cc1 ZINC000019125667 556703302 /nfs/dbraw/zinc/70/33/02/556703302.db2.gz UQAUMGXHIRLYEN-FCHUYYIVSA-N 1 0 444.959 3.991 40 0 IHABRO Cc1ccc2c(c1)[C@@H](O)CC1(CC[NH+](C[C@@H](O)c3ccc4c(c3)OCCCO4)CC1)O2 ZINC000019219291 556713778 /nfs/dbraw/zinc/71/37/78/556713778.db2.gz CDRIOIPMAHWFRW-LEWJYISDSA-N 1 0 425.525 3.540 40 0 IHABRO O=C(c1ccc(F)cc1)N1CCC[C@H]1c1nc2c(c(=O)[nH]1)C[N@H+](CC1CCCCC1)CC2 ZINC000019331986 556737114 /nfs/dbraw/zinc/73/71/14/556737114.db2.gz ZJCAHXIYASGFQI-QFIPXVFZSA-N 1 0 438.547 3.825 40 0 IHABRO Fc1ccc([C@H](c2nnnn2Cc2cccs2)N2CC[NH+](C3CCCC3)CC2)cc1 ZINC000019343830 556741734 /nfs/dbraw/zinc/74/17/34/556741734.db2.gz KQLGOMMTFREDOH-OAQYLSRUSA-N 1 0 426.565 3.572 40 0 IHABRO O=C(c1ccc2ccccc2n1)N1CCC(O)(C[N@@H+]2CCCC[C@H]2c2cccnc2)CC1 ZINC000019376311 556752110 /nfs/dbraw/zinc/75/21/10/556752110.db2.gz QBGOTWOVENCYRZ-DEOSSOPVSA-N 1 0 430.552 3.824 40 0 IHABRO O[C@@H](C[NH+]1CCC2(CC1)C[C@H](O)c1ccc3ccccc3c1O2)c1ccc2c(c1)OCCO2 ZINC000019376358 556752173 /nfs/dbraw/zinc/75/21/73/556752173.db2.gz NXMDEXAUBWOWBC-GOTSBHOMSA-N 1 0 447.531 3.995 40 0 IHABRO CC(C)[N@@H+]1CCc2c(=O)[nH]c([C@@H]3CCCN3C(=O)C3(c4ccc(Cl)cc4)CC3)nc2C1 ZINC000019448381 556758051 /nfs/dbraw/zinc/75/80/51/556758051.db2.gz UFOCLJZNDIBJRY-FQEVSTJZSA-N 1 0 440.975 3.997 40 0 IHABRO CC(C)NC(=O)[C@@H]1C[N@H+](Cc2cc3ccccc3o2)C[C@H]1c1ccnc(N2CCCCC2)n1 ZINC000019449992 556760837 /nfs/dbraw/zinc/76/08/37/556760837.db2.gz PIEXLQBVGAEDSU-FGZHOGPDSA-N 1 0 447.583 3.953 40 0 IHABRO COc1cc(C[NH2+][C@@H](Cc2cc(=O)[nH]c(C(C)C)n2)c2ccccc2)cc2c1OCCO2 ZINC000019453594 556764397 /nfs/dbraw/zinc/76/43/97/556764397.db2.gz ITPNVEOAYXLHRN-FQEVSTJZSA-N 1 0 435.524 3.747 40 0 IHABRO COCCc1ncc(CN(Cc2ccccc2OC)C2CC(C)(C)[NH2+]C(C)(C)C2)cn1 ZINC000019461019 556767552 /nfs/dbraw/zinc/76/75/52/556767552.db2.gz AKGSJJJSYXTOMF-UHFFFAOYSA-N 1 0 426.605 3.986 40 0 IHABRO CC(C)[N@@H+]1CCc2c(nc([C@H]3CCCCN3C(=O)c3ccc4c(c3)C[C@H](C)O4)[nH]c2=O)C1 ZINC000019497954 556770290 /nfs/dbraw/zinc/77/02/90/556770290.db2.gz CLVONTLHCYZYFV-HRAATJIYSA-N 1 0 436.556 3.640 40 0 IHABRO C[C@@H]1Cc2cc(C[N@@H+]3CCC[C@@](Cc4ccccc4-c4cncnc4)(C(N)=O)C3)ccc2O1 ZINC000019498189 556770534 /nfs/dbraw/zinc/77/05/34/556770534.db2.gz SVTOYUQVPXKJDV-WINIVTDRSA-N 1 0 442.563 3.777 40 0 IHABRO CCC(=O)N1CCCc2cc([C@@H](O)C[NH+]3CCC(O)(c4ccccc4F)CC3)ccc21 ZINC000019498875 556770653 /nfs/dbraw/zinc/77/06/53/556770653.db2.gz WTBUUBFQOCYMHU-QHCPKHFHSA-N 1 0 426.532 3.532 40 0 IHABRO CCN(CC[NH+](C)C)c1nc(-c2cccnc2)nc2c1CN(Cc1ccc(F)cc1)CC2 ZINC000019526590 556784897 /nfs/dbraw/zinc/78/48/97/556784897.db2.gz QJXFVSMBVVSAGH-UHFFFAOYSA-N 1 0 434.563 3.624 40 0 IHABRO Cc1cc(C[N@H+]2C[C@@H](C(=O)NC(C)C)[C@H](c3ccnc(N4CCCCC4)n3)C2)c(C)s1 ZINC000019568002 556808283 /nfs/dbraw/zinc/80/82/83/556808283.db2.gz BGAYBKITERUTFZ-NHCUHLMSSA-N 1 0 441.645 3.885 40 0 IHABRO COc1ccc2c(c1)OC1(CC[NH+](C[C@H](O)c3c(C)n(C)c4ccccc43)CC1)C[C@@H]2O ZINC000019581804 556819868 /nfs/dbraw/zinc/81/98/68/556819868.db2.gz VGIPPHQKHBQJPV-GOTSBHOMSA-N 1 0 436.552 3.879 40 0 IHABRO COc1cc(C[N@@H+]2CCNC(=O)[C@@H](Cc3cccc(-c4cccnc4)c3)C2)cc(OC)c1 ZINC000019595119 556830779 /nfs/dbraw/zinc/83/07/79/556830779.db2.gz CISBFOSXHBFMDD-QHCPKHFHSA-N 1 0 431.536 3.557 40 0 IHABRO O=C(C[NH+]1CCC(n2nnc3cc(C(F)(F)F)ccc32)CC1)N1CCc2ccccc21 ZINC000006552125 556837402 /nfs/dbraw/zinc/83/74/02/556837402.db2.gz MEDUPVJOGBBPRC-UHFFFAOYSA-N 1 0 429.446 3.676 40 0 IHABRO CC1CC[NH+](CC(=O)N2CCC[C@H](c3nc(N(C)C)ncc3-c3ccccc3F)C2)CC1 ZINC000019694006 556848988 /nfs/dbraw/zinc/84/89/88/556848988.db2.gz YLMHMKMXPDLZBR-IBGZPJMESA-N 1 0 439.579 3.787 40 0 IHABRO CN(C)c1ncc(-c2cccc(Cl)c2)c(C2CCN(C(=O)C[NH+]3CCCC3)CC2)n1 ZINC000019695112 556851208 /nfs/dbraw/zinc/85/12/08/556851208.db2.gz RTFGGCPJSFCKSC-UHFFFAOYSA-N 1 0 427.980 3.665 40 0 IHABRO CC1CCN(C(=O)C[NH+]2CCC([C@H]3CC=CCN(CCc4ccccc4)C3=O)CC2)CC1 ZINC000019698372 556856509 /nfs/dbraw/zinc/85/65/09/556856509.db2.gz VMHBBGYAAJHHEI-RUZDIDTESA-N 1 0 437.628 3.604 40 0 IHABRO Cc1nc([C@@H]2CCC[N@H+](Cc3ccccc3N3CCC(O)CC3)C2)nc2c1CCCN2C ZINC000019706725 556865223 /nfs/dbraw/zinc/86/52/23/556865223.db2.gz OWZOKTKOQVKZNO-OAQYLSRUSA-N 1 0 435.616 3.508 40 0 IHABRO CC(=O)N1CCc2nc([C@H]3CCC[N@@H+](C)C3)nc(NCCCc3ccccc3Cl)c2C1 ZINC000019711309 556875453 /nfs/dbraw/zinc/87/54/53/556875453.db2.gz GBSHXPOEQRECMA-IBGZPJMESA-N 1 0 442.007 3.889 40 0 IHABRO Cc1nc([C@H]2CCC[N@H+](Cc3cccnc3)C2)nc2c1CCCN2CCc1ccccn1 ZINC000019752956 556896769 /nfs/dbraw/zinc/89/67/69/556896769.db2.gz LLMIFFITUQJPMR-QFIPXVFZSA-N 1 0 428.584 3.950 40 0 IHABRO CNC(=O)c1cc([C@H]2CC[N@H+](Cc3c[nH]nc3-c3cccc(OC)c3)C2)nc2ccccc21 ZINC000019761948 556905865 /nfs/dbraw/zinc/90/58/65/556905865.db2.gz ANWDXDLXLVWUTN-SFHVURJKSA-N 1 0 441.535 3.983 40 0 IHABRO CCn1cc(C[N@@H+]2CCC[C@@H]([C@H](NC(=O)c3ccccc3OC)c3ccccn3)C2)c(C)n1 ZINC000072330539 556906264 /nfs/dbraw/zinc/90/62/64/556906264.db2.gz BHOGBXYPSKHJAI-NLFFAJNJSA-N 1 0 447.583 3.998 40 0 IHABRO Cc1nn(CC(=O)Nc2ccc(CC[C@@H]3CC[N@@H+](C)C[C@@H]3C)cc2)c(=O)c2ccccc12 ZINC000072335301 556907926 /nfs/dbraw/zinc/90/79/26/556907926.db2.gz RULPXBDYRYYQOF-GHTZIAJQSA-N 1 0 432.568 3.864 40 0 IHABRO CCN(CC)c1ccc(/C=[N+]2\NC(=O)[C@H](NC(=O)c3ccccc3)[C@@H]2c2ccccc2)cc1 ZINC000409052987 556931041 /nfs/dbraw/zinc/93/10/41/556931041.db2.gz FYMAEJZWVNEZKR-RPBOFIJWSA-O 1 0 441.555 3.549 40 0 IHABRO COc1ccc([C@H]2[C@@H](NC(=O)c3ccc(C)cc3)C(=O)N/[N+]2=C\c2ccc(Cl)cc2)cc1 ZINC000409057316 556934586 /nfs/dbraw/zinc/93/45/86/556934586.db2.gz JRGROZKRZOXDKF-WSBKAMHLSA-O 1 0 448.930 3.673 40 0 IHABRO CCOc1ccc(/C=[N+]2\NC(=O)[C@@H](NC(=O)c3ccc(C)cc3)[C@H]2c2ccc(C)cc2)cc1 ZINC000409058182 556935200 /nfs/dbraw/zinc/93/52/00/556935200.db2.gz IWPDYVMYIKRHKS-HCOVDNQSSA-O 1 0 442.539 3.718 40 0 IHABRO COCCNC(=O)c1sc2ccccc2c1C[C@H]1CCCC[N@@H+]1Cc1ccnn1C ZINC000072370609 556935648 /nfs/dbraw/zinc/93/56/48/556935648.db2.gz QKGFLLQZWVQISB-QGZVFWFLSA-N 1 0 426.586 3.608 40 0 IHABRO COc1ccc(/C=[N+]2\NC(=O)[C@H](NC(=O)c3cccc(C)c3)[C@H]2c2ccc(Cl)cc2)cc1 ZINC000409059516 556936502 /nfs/dbraw/zinc/93/65/02/556936502.db2.gz QEQAYLKJYNJCPV-VNGKGULCSA-O 1 0 448.930 3.673 40 0 IHABRO CNc1nc([C@H]2CCCN2CC(=O)Nc2ccccc2-c2ccccc2)nc2c1C[NH2+]CC2 ZINC000072372365 556942456 /nfs/dbraw/zinc/94/24/56/556942456.db2.gz ONWYIKKOUDRVMB-HSZRJFAPSA-N 1 0 442.567 3.607 40 0 IHABRO CCOc1ccc(/C=[N+]2\NC(=O)[C@H](NC(=O)c3ccc(Cl)cc3)[C@H]2c2ccccc2)cc1 ZINC000409061171 556943008 /nfs/dbraw/zinc/94/30/08/556943008.db2.gz XQUSNTQFAPMSPS-JPSPSYKNSA-O 1 0 448.930 3.755 40 0 IHABRO Cc1ccc([C@@H](CNc2cc(-c3ccnc(N4CCOCC4)c3)nc(C)n2)[NH+](C)C)cc1 ZINC000072373250 556945872 /nfs/dbraw/zinc/94/58/72/556945872.db2.gz LUULUBRAQFBKLG-HSZRJFAPSA-N 1 0 432.572 3.707 40 0 IHABRO Cc1nc(Cn2ncc3ccccc3c2=O)cc(NC[C@H](c2ccccc2Cl)[NH+](C)C)n1 ZINC000072373353 556946527 /nfs/dbraw/zinc/94/65/27/556946527.db2.gz TZOGMQHAQOHIMJ-JOCHJYFZSA-N 1 0 448.958 3.911 40 0 IHABRO CCn1cc(S(=O)(=O)N2CCC[C@@H](c3cc(Nc4ccccn4)cc(C)[nH+]3)C2)c(C)n1 ZINC000072375002 556950022 /nfs/dbraw/zinc/95/00/22/556950022.db2.gz DCRUACBOHFSRNX-GOSISDBHSA-N 1 0 440.573 3.622 40 0 IHABRO C[NH+](C)C1(CNC(=O)CN2CCc3nc(-c4ccccc4F)sc3C2)CCCCC1 ZINC000072392045 556963247 /nfs/dbraw/zinc/96/32/47/556963247.db2.gz VXXPTULQNSEOGN-UHFFFAOYSA-N 1 0 430.593 3.688 40 0 IHABRO CC(C)[N@@H+]1CCc2c(nc([C@H]3CCCCN3C(=O)c3ccc4c(c3)C[C@@H](C)O4)[nH]c2=O)C1 ZINC000072399104 556971427 /nfs/dbraw/zinc/97/14/27/556971427.db2.gz CLVONTLHCYZYFV-IIBYNOLFSA-N 1 0 436.556 3.640 40 0 IHABRO CC(C)[N@@H+]1CCc2c(nc([C@@H]3CCCCN3C(=O)c3ccc4c(c3)C[C@@H](C)O4)[nH]c2=O)C1 ZINC000072399105 556971492 /nfs/dbraw/zinc/97/14/92/556971492.db2.gz CLVONTLHCYZYFV-IERDGZPVSA-N 1 0 436.556 3.640 40 0 IHABRO O=C(NC[C@@H]1CC[C@@H]2CN(C(=O)c3cccnc3)c3ccccc3C[N@@H+]21)c1cccc(F)c1 ZINC000585110134 557042877 /nfs/dbraw/zinc/04/28/77/557042877.db2.gz MYYAQBIWSDULEG-XZOQPEGZSA-N 1 0 444.510 3.644 40 0 IHABRO O=C(NC[C@H]1CC[C@@H]2CN(C(=O)c3cccnc3)c3ccccc3C[N@H+]12)c1ccccc1 ZINC000585110123 557042914 /nfs/dbraw/zinc/04/29/14/557042914.db2.gz MQWFYDPIZKOVQD-DHIUTWEWSA-N 1 0 426.520 3.505 40 0 IHABRO C[N@H+]1[C@@H]2CC[C@H]1CC(NC(=O)c1cc3nc(-c4ccccc4)cc(C(F)(F)F)n3n1)C2 ZINC000013959850 557046119 /nfs/dbraw/zinc/04/61/19/557046119.db2.gz HPUNQYQNIBZPNU-MQVJKMGUSA-N 1 0 429.446 3.770 40 0 IHABRO CCOc1cc(C[NH2+]C23CC4CC(CC(C4)C2)C3)cc(Br)c1OCC(N)=O ZINC000022073851 557174045 /nfs/dbraw/zinc/17/40/45/557174045.db2.gz GFKVXXATIJSYTF-UHFFFAOYSA-N 1 0 437.378 3.770 40 0 IHABRO CC[N@@H+]1CC[C@@]2(C(=O)Nc3cccnc3)CCN(C(=O)c3ccc(Cl)cc3)CC[C@@H]12 ZINC000096145314 557174758 /nfs/dbraw/zinc/17/47/58/557174758.db2.gz DHWYWDRXZJJHSK-NFBKMPQASA-N 1 0 426.948 3.690 40 0 IHABRO COc1ccc(C[N@@H+]2CC[C@@H]3Oc4ccccc4S(=O)(=O)N(CC4CC4)[C@H]3CC2)cc1 ZINC000096145899 557175961 /nfs/dbraw/zinc/17/59/61/557175961.db2.gz YGBDENYCGTYSDJ-VXKWHMMOSA-N 1 0 442.581 3.522 40 0 IHABRO CC(C)Oc1ccc(NC(=O)c2c3ccccn3c3ncnc(N4CC[NH+](C)CC4)c32)cc1 ZINC000096146738 557176918 /nfs/dbraw/zinc/17/69/18/557176918.db2.gz SUJULIYXGRSEHS-UHFFFAOYSA-N 1 0 444.539 3.674 40 0 IHABRO O=C(Nc1ccccc1C(=O)N1CCOCC1)C1CC[NH+](Cc2cccc(Cl)c2)CC1 ZINC000009063348 557180178 /nfs/dbraw/zinc/18/01/78/557180178.db2.gz ZUUGZTVRQDSQJD-UHFFFAOYSA-N 1 0 441.959 3.663 40 0 IHABRO C[NH+](C)C1CCN(C(=O)c2cnc(-c3noc4cc(NCC5CC5)ccc43)s2)CC1 ZINC000096266609 557192444 /nfs/dbraw/zinc/19/24/44/557192444.db2.gz CAZZVEAERHDSOV-UHFFFAOYSA-N 1 0 425.558 3.939 40 0 IHABRO [NH2+]=C(Nc1ccc2c(c1)OCCO2)Nc1nc(CSc2ccc(Cl)cc2)cc(=O)[nH]1 ZINC000009938492 557194230 /nfs/dbraw/zinc/19/42/30/557194230.db2.gz YHPWPBVVXNGVFH-UHFFFAOYSA-N 1 0 443.916 3.946 40 0 IHABRO C[NH2+]CC(=O)N1CC[C@@]2(CN(CC(C)C)C(=O)N2c2ccccc2)C[C@@H]1c1ccccc1 ZINC000585261623 557195192 /nfs/dbraw/zinc/19/51/92/557195192.db2.gz FHVCVOSQRXZGSE-BVAGGSTKSA-N 1 0 434.584 3.907 40 0 IHABRO CCCc1cnc(Nc2cc(C)nc(C3CCN(C(=O)[C@H]4CCCC[NH2+]4)CC3)n2)s1 ZINC000585263505 557204072 /nfs/dbraw/zinc/20/40/72/557204072.db2.gz OXAXQMOOEQQICC-GOSISDBHSA-N 1 0 428.606 3.786 40 0 IHABRO CCc1nccn1CCOc1cccc(C[N@@H+]2CCC[C@](O)(COc3ccccc3)C2)c1 ZINC000585272026 557216744 /nfs/dbraw/zinc/21/67/44/557216744.db2.gz DYYBUVZNMMFOSN-AREMUKBSSA-N 1 0 435.568 3.930 40 0 IHABRO COc1ccccc1CNC(=O)C[N@@H+]1CCC[C@](O)(COc2cc(C)ccc2Cl)CC1 ZINC000585273663 557217508 /nfs/dbraw/zinc/21/75/08/557217508.db2.gz QIQBATICDHVJPO-XMMPIXPASA-N 1 0 446.975 3.569 40 0 IHABRO Cc1cc(C)nc(Nc2cc(C)[nH+]c([C@H]3CCCN(C(=O)/C=C/c4ccnn4C)C3)c2)n1 ZINC000585293145 557231223 /nfs/dbraw/zinc/23/12/23/557231223.db2.gz YFRSXKLQXSLICW-UCFODXPJSA-N 1 0 431.544 3.693 40 0 IHABRO OC[C@H]1[C@H](O)C[C@@H]([NH2+]C2CCCC2)[C@@H]1Cc1ccnc(-c2cccc(C(F)(F)F)c2)n1 ZINC000604382222 557237114 /nfs/dbraw/zinc/23/71/14/557237114.db2.gz LLCJOXCAWZSRIQ-XRXFAXGQSA-N 1 0 435.490 3.595 40 0 biogenic,in-vitro IHABRO CCOc1ncc([C@@]2(O)CC[C@@H]3C[N@H+](Cc4cccc(OC(C)C)c4)C[C@@H]32)c(OCC)n1 ZINC000057773896 557263334 /nfs/dbraw/zinc/26/33/34/557263334.db2.gz GDZNPJKSHQYXBX-WPWBMXPQSA-N 1 0 441.572 3.791 40 0 IHABRO Fc1ccc(Cn2nnnc2CN2CC[NH+](C(c3ccccc3)c3ccccc3)CC2)cc1 ZINC000022929244 557277435 /nfs/dbraw/zinc/27/74/35/557277435.db2.gz BKWZYAOZFVEWTM-UHFFFAOYSA-N 1 0 442.542 3.768 40 0 IHABRO CN1CC[N@H+](Cc2ccccc2)C[C@H]1c1nnc2ccc(C(=O)Nc3cccc(F)c3)cn21 ZINC000107281460 557336601 /nfs/dbraw/zinc/33/66/01/557336601.db2.gz CCKRMJDBDFPBBH-QFIPXVFZSA-N 1 0 444.514 3.609 40 0 IHABRO C[NH+](C)CCCNC(=O)c1ccc([C@H]2SCC(=O)N2Cc2ccc(Cl)cc2)cc1 ZINC000013595981 557356667 /nfs/dbraw/zinc/35/66/67/557356667.db2.gz UGIGBJSSRWVEEC-JOCHJYFZSA-N 1 0 431.989 3.796 40 0 IHABRO Cc1ccc2c(c1)[C@@]1(C(=O)N2)[C@@H]2C(=O)N(c3cccc4ccccc43)C(=O)[C@@H]2[C@H]2CCC[N@@H+]21 ZINC000033711923 557360417 /nfs/dbraw/zinc/36/04/17/557360417.db2.gz LKCKDRMAWUHSIF-LAWREARLSA-N 1 0 437.499 3.579 40 0 IHABRO CCCN1C(=S)N[C@@H](c2ccccn2)[C@H]1c1cc(C)n(CCC[NH+]2CCOCC2)c1C ZINC000222868892 557396111 /nfs/dbraw/zinc/39/61/11/557396111.db2.gz HJJGRDBMQZTQLF-XZOQPEGZSA-N 1 0 441.645 3.605 40 0 IHABRO COc1ncc([C@]2(O)CCC[C@@H]3C[N@H+](Cc4c(Cl)cccc4Cl)C[C@@H]32)c(OC)n1 ZINC000019594811 557506242 /nfs/dbraw/zinc/50/62/42/557506242.db2.gz AOOHBQGNRSBNOQ-ZQWRNJAYSA-N 1 0 438.355 3.920 40 0 IHABRO C[C@@H]1CCC[N@H+](CCCNC(=O)c2cccc(S(=O)(=O)N(C)c3ccc(F)cc3)c2)C1 ZINC000224178354 557571535 /nfs/dbraw/zinc/57/15/35/557571535.db2.gz SKRIPYGUNNPZOZ-GOSISDBHSA-N 1 0 447.576 3.503 40 0 IHABRO CSc1ccc(S(=O)(=O)Nc2ccc(OC3CC[NH+](C)CC3)cc2)cc1NC(C)=O ZINC000224288318 557586048 /nfs/dbraw/zinc/58/60/48/557586048.db2.gz HYPQUINROZOMIG-UHFFFAOYSA-N 1 0 449.598 3.641 40 0 IHABRO Cc1cccc(C(=O)N/C(=C\c2ccco2)C(=O)Nc2ccc(N3CC[NH+](C)CC3)cc2)c1 ZINC000224540022 557618627 /nfs/dbraw/zinc/61/86/27/557618627.db2.gz MBAMFMZBTNARFX-MOHJPFBDSA-N 1 0 444.535 3.749 40 0 IHABRO CCN(c1ccc(C(=O)NCc2ccccc2C[NH+]2CCCCC2)cc1)S(=O)(=O)CC ZINC000224848171 557658317 /nfs/dbraw/zinc/65/83/17/557658317.db2.gz WTHIKZLJTTVLOO-UHFFFAOYSA-N 1 0 443.613 3.779 40 0 IHABRO COCCNC(=O)c1cc(N)ccc1N1CC[NH+](C(c2ccccc2)c2ccccc2)CC1 ZINC000225488065 557728853 /nfs/dbraw/zinc/72/88/53/557728853.db2.gz UKEWVFKKKKQIFJ-UHFFFAOYSA-N 1 0 444.579 3.557 40 0 IHABRO Cc1cccc(N2CC[NH+](C[C@H]3C(=O)O[C@@H]4CC5=CCC[C@H](C)[C@@]5(C)[C@H](O)[C@@H]43)CC2)c1C ZINC000061992861 557829703 /nfs/dbraw/zinc/82/97/03/557829703.db2.gz IYVNGAUMUARQSV-OTDWELPKSA-N 1 0 438.612 3.710 40 0 IHABRO COc1ccc2c(c1Oc1nnnn1-c1ccccc1)[C@@]13C=CC=C[C@@H]1[C@@H](C2)[N@@H+](C)CC3 ZINC000253504729 560037734 /nfs/dbraw/zinc/03/77/34/560037734.db2.gz LESJUFQCEZICRC-UMEGOILYSA-N 1 0 427.508 3.703 40 0 biogenic,in-vitro IHABRO CN(C)C(=O)[C@@]1(c2ccccn2)CCC[N@H+](Cc2cccc(OCc3cccnc3)c2)C1 ZINC000257207788 568668428 /nfs/dbraw/zinc/66/84/28/568668428.db2.gz BJGDEWDWTYKSLC-SANMLTNESA-N 1 0 430.552 3.678 40 0 IHABRO CN(C)C(=O)[C@]1(c2ccccn2)CCC[N@H+](Cc2cccc(OCc3cccnc3)c2)C1 ZINC000257207787 568668483 /nfs/dbraw/zinc/66/84/83/568668483.db2.gz BJGDEWDWTYKSLC-AREMUKBSSA-N 1 0 430.552 3.678 40 0 IHABRO Cc1noc(C)c1S(=O)(=O)N1CC[C@H](c2cc(Nc3nc(C)c(C)s3)cc(C)[nH+]2)C1 ZINC000257213177 568671323 /nfs/dbraw/zinc/67/13/23/568671323.db2.gz CGLZRUBEUKSUSJ-INIZCTEOSA-N 1 0 447.586 3.990 40 0 IHABRO C[NH+](C)CCN(CCO)C(=O)CCc1ccc2c(c1)C[C@](C)(Cc1ccc(Cl)cc1)O2 ZINC000257218015 568673326 /nfs/dbraw/zinc/67/33/26/568673326.db2.gz DBNGMJCMKCQRIC-VWLOTQADSA-N 1 0 445.003 3.591 40 0 IHABRO COc1cccc(CN(C)CC(=O)N2CCC[C@H]2c2cncc(Nc3ncccc3C)n2)c1 ZINC000257222144 568675280 /nfs/dbraw/zinc/67/52/80/568675280.db2.gz DSCRCUGFVJUIRD-QFIPXVFZSA-N 1 0 446.555 3.728 40 0 IHABRO COc1cccc(C[N@@H+]2CC[C@@H](c3cc4nc(C)c(CCC(=O)NC(C)C)c(C)n4n3)C2)c1 ZINC000257246298 568686782 /nfs/dbraw/zinc/68/67/82/568686782.db2.gz ITMMKNUNYVPAAG-OAQYLSRUSA-N 1 0 449.599 3.801 40 0 IHABRO COc1ccc([C@H]2C[C@@](C)(NC(C)=O)[C@@H]3CC[C@@H](C)C[C@H]3O2)cc1CN1CCOCC1 ZINC000257268111 568696754 /nfs/dbraw/zinc/69/67/54/568696754.db2.gz MKGYNSOGMFMSBE-RYTFILGJSA-N 1 0 430.589 3.688 40 0 IHABRO C[NH+]1CCN(c2cc(C(=O)N3CCC[C@@H](Cc4ccc5ncccc5c4)CC3)ccn2)CC1 ZINC000257283996 568703782 /nfs/dbraw/zinc/70/37/82/568703782.db2.gz PAUOAQQUORHLEB-OAQYLSRUSA-N 1 0 443.595 3.867 40 0 IHABRO CCCNC(=O)CCc1c(C)nc2cc([C@H]3CCCCN3Cc3cccnc3)nn2c1C ZINC000257307925 568714655 /nfs/dbraw/zinc/71/46/55/568714655.db2.gz TUSYRCLUIDRSIS-HSZRJFAPSA-N 1 0 434.588 3.927 40 0 IHABRO Cc1n[nH]c(C)c1S(=O)(=O)N1CC[C@H](c2cc(Nc3ccc(C)cc3)cc(C)[nH+]2)C1 ZINC000257310554 568715698 /nfs/dbraw/zinc/71/56/98/568715698.db2.gz UFOVPZJXMYZYOZ-SFHVURJKSA-N 1 0 425.558 3.960 40 0 IHABRO CNC(=O)[C@]1(c2ccccn2)CCC[N@H+](CC(=O)N(c2ccccc2)c2ccccc2)C1 ZINC000257339132 568728247 /nfs/dbraw/zinc/72/82/47/568728247.db2.gz ZAHXGYIFIFSJMQ-AREMUKBSSA-N 1 0 428.536 3.526 40 0 IHABRO O=C(NC1CCCC1)C1=NO[C@@]2(C1)CN(Cc1ccccc1)CC[C@@H]2[NH2+]Cc1ccccc1 ZINC000306136383 568769436 /nfs/dbraw/zinc/76/94/36/568769436.db2.gz PSBPBXABMBDRSF-BDYUSTAISA-N 1 0 446.595 3.625 40 0 IHABRO O=C1N(Cc2ccncc2)CCO[C@@]12C[N@H+](Cc1cccc(Cl)c1)C[C@@H]2c1cccnc1 ZINC000306144106 568773717 /nfs/dbraw/zinc/77/37/17/568773717.db2.gz YWGVFYYMHKYUED-ILBGXUMGSA-N 1 0 448.954 3.527 40 0 IHABRO C[NH+](C)CCNc1nc(Nc2c(Cl)cccc2C(F)(F)F)cc(C(F)(F)F)n1 ZINC000329022107 568809491 /nfs/dbraw/zinc/80/94/91/568809491.db2.gz OKGUIROYOJLMDG-UHFFFAOYSA-N 1 0 427.780 3.729 40 0 IHABRO C[NH+](C)CCCNc1nc(NCc2ccccc2Br)cc(-c2ccccc2)n1 ZINC000329068582 568810993 /nfs/dbraw/zinc/81/09/93/568810993.db2.gz YQRRTGWDDFWIOH-UHFFFAOYSA-N 1 0 440.389 3.726 40 0 IHABRO COCCC(=O)N[C@@H](c1ccccn1)[C@H]1CCC[N@H+](Cc2ccc(OC)c(C)c2C)C1 ZINC000222016794 568906950 /nfs/dbraw/zinc/90/69/50/568906950.db2.gz VZBYVNVCVOECGM-SQJMNOBHSA-N 1 0 425.573 3.813 40 0 IHABRO O=C(N[C@H](c1ccccn1)[C@@H]1CCC[N@H+](Cc2ccccc2-n2cccn2)C1)[C@H]1CCCO1 ZINC000247520376 569205985 /nfs/dbraw/zinc/20/59/85/569205985.db2.gz XFLDUEHBXKIJLB-SDUSCBPUSA-N 1 0 445.567 3.516 40 0 IHABRO COc1ccc(C[N@@H+]2CCc3nc([C@H]4CCCN4C(=O)C[C@@H]4C=CCC4)[nH]c(=O)c3C2)cc1 ZINC000247909963 569206393 /nfs/dbraw/zinc/20/63/93/569206393.db2.gz UBWKYTZCKVZNMI-WZONZLPQSA-N 1 0 448.567 3.769 40 0 IHABRO Cc1ccc(S(=O)(=O)Nc2cccc(C(=O)NCCC[NH+]3CCCCC3)c2C)cc1 ZINC000010112047 569221250 /nfs/dbraw/zinc/22/12/50/569221250.db2.gz WBTHRYOJOCEGBM-UHFFFAOYSA-N 1 0 429.586 3.710 40 0 IHABRO Cc1ccc(S(=O)(=O)Nc2ccc(C(=O)NCCC[NH+]3CCCCC3)cc2C)cc1 ZINC000010112051 569221273 /nfs/dbraw/zinc/22/12/73/569221273.db2.gz OYJRTRGSQYGBBE-UHFFFAOYSA-N 1 0 429.586 3.710 40 0 IHABRO Cn1cc(C[N@@H+]2CCC[C@H]([C@@H](NC(=O)[C@@H]3CCCO3)c3ccccn3)C2)c2ccccc21 ZINC000019290445 569226332 /nfs/dbraw/zinc/22/63/32/569226332.db2.gz BJNYRELVDANSQB-PNTFMKQHSA-N 1 0 432.568 3.822 40 0 IHABRO COc1cccc(C[N@@H+]2CC[C@H](c3c(CNC(C)=O)cnn3-c3ccc(C)cc3)C2)c1F ZINC000019708015 569234570 /nfs/dbraw/zinc/23/45/70/569234570.db2.gz BEVCUBYTSIWSDL-FQEVSTJZSA-N 1 0 436.531 3.954 40 0 IHABRO COc1cc2ccccc2cc1C(=O)NC(=S)Nc1ccccc1N1CC[NH+](C)CC1 ZINC000033517346 569244368 /nfs/dbraw/zinc/24/43/68/569244368.db2.gz PQNVFIIPYZJJIX-UHFFFAOYSA-N 1 0 434.565 3.727 40 0 IHABRO C[C@H](NC(=O)[C@H]1CCC[N@H+](Cc2ccccc2Cl)C1)c1ccc(S(C)(=O)=O)cc1 ZINC000044857071 569249221 /nfs/dbraw/zinc/24/92/21/569249221.db2.gz ZCLAYDYXWMPHNT-LPHOPBHVSA-N 1 0 434.989 3.833 40 0 IHABRO C[NH+](C)CCNc1nc(Nc2ccc(O)cc2)cc(-c2cccc(OC(F)(F)F)c2)n1 ZINC000329041234 569582836 /nfs/dbraw/zinc/58/28/36/569582836.db2.gz SGSKOCJIQYDZSK-UHFFFAOYSA-N 1 0 433.434 4.465 40 0 IHABRO COCCCNC(=O)[C@@H]1Cc2cn(Cc3cc(C)on3)c3cccc(c23)[C@H](CC(C)C)[NH2+]1 ZINC000049171937 291368404 /nfs/dbraw/zinc/36/84/04/291368404.db2.gz ABLSVTRRMTYTGX-VXKWHMMOSA-N 1 0 438.572 3.740 40 0 biogenic,in-vitro IHABRO C[C@@H]1CC[C@@H]2[N@H+](C1)C[C@H]1[C@@H]3C[C@@H]4[C@@H](C[C@H](O)[C@H]5C[C@@H](O)CC[C@]45C)[C@@H]3CC[C@@H]1[C@]2(C)O ZINC000085542434 291372727 /nfs/dbraw/zinc/37/27/27/291372727.db2.gz IUKLSMSEHKDIIP-TTXCBFETSA-N 1 0 431.661 3.678 40 0 biogenic,in-vitro IHABRO COc1ccc(-n2ncc3c2ncnc3N2CCc3cc(OC)c(OC)cc3[C@H]2C)cc1 ZINC000008766592 132293544 /nfs/dbraw/zinc/29/35/44/132293544.db2.gz OISPENVJAJUABY-OAHLLOKOSA-N 1 0 431.496 3.965 40 0 IHABRO CN(C)c1nc2c(c(N3CCC([NH+]4CCCCC4)CC3)n1)CCN(Cc1ccccc1)C2 ZINC000012142765 522334324 /nfs/dbraw/zinc/33/43/24/522334324.db2.gz BTHKVIZMATTXHQ-UHFFFAOYSA-N 1 0 434.632 3.556 40 0 IHABRO C[C@@H](CN1c2ccccc2Sc2ccccc21)C[NH+]1CCN(CCOCCO)CC1 ZINC000022453350 524346301 /nfs/dbraw/zinc/34/63/01/524346301.db2.gz MSYUMPGNGDNTIQ-HXUWFJFHSA-N 1 0 427.614 3.552 40 0 in-man IHABRO COc1ccccc1[C@H](c1nnnn1Cc1ccccc1)N1CC[NH+](C2CCCCC2)CC1 ZINC000035291463 524802935 /nfs/dbraw/zinc/80/29/35/524802935.db2.gz ZFBHHJZTCVXAGC-RUZDIDTESA-N 1 0 446.599 3.770 40 0 IHABRO Cc1cccc(C[NH+]2CCC(C(=O)Nc3ccccc3C(=O)NC[C@H]3CCCO3)CC2)c1 ZINC000039761383 556436395 /nfs/dbraw/zinc/43/63/95/556436395.db2.gz QALDTJSCAYDJRZ-JOCHJYFZSA-N 1 0 435.568 3.755 40 0 IHABRO COC(=O)c1cc(OC)c(OC)cc1NC(=O)C1CC[NH+](Cc2ccccc2C)CC1 ZINC000039766577 556437128 /nfs/dbraw/zinc/43/71/28/556437128.db2.gz HNDUEUPMHZNUNM-UHFFFAOYSA-N 1 0 426.513 3.650 40 0 IHABRO Cc1ccc(C(=O)NCCC[NH+]2CCCCCC2)cc1S(=O)(=O)Nc1ccccc1 ZINC000013649725 556545195 /nfs/dbraw/zinc/54/51/95/556545195.db2.gz DQKYVHVSPQFKRM-UHFFFAOYSA-N 1 0 429.586 3.792 40 0 IHABRO Cc1ccc(C(=O)NCCC[NH+]2CCCCCC2)cc1S(=O)(=O)N1CCCCCC1 ZINC000013671398 556552374 /nfs/dbraw/zinc/55/23/74/556552374.db2.gz DVBOOOVLXQGVBY-UHFFFAOYSA-N 1 0 435.634 3.556 40 0 IHABRO Cc1ccc(N(C)S(=O)(=O)c2cccc(C(=O)NCCC[NH+]3CCCCCC3)c2)cc1 ZINC000016259117 556594940 /nfs/dbraw/zinc/59/49/40/556594940.db2.gz NOMWKUXPYNKGRV-UHFFFAOYSA-N 1 0 443.613 3.816 40 0 IHABRO O=C(NCc1ccc(CN2CCOCC2)cc1)C1CC[NH+](Cc2ccc(Cl)cc2)CC1 ZINC000038831303 556621812 /nfs/dbraw/zinc/62/18/12/556621812.db2.gz YFRXRABMFODVPD-UHFFFAOYSA-N 1 0 442.003 3.701 40 0 IHABRO COc1cc(CNC(=O)C2CC[NH+](Cc3ccccc3Cl)CC2)cc(OC)c1OC ZINC000044917568 556681962 /nfs/dbraw/zinc/68/19/62/556681962.db2.gz JRYMISQHXIOTLU-UHFFFAOYSA-N 1 0 432.948 3.894 40 0 IHABRO O=C(C[C@@H]1CCCCO1)N1CCCC[C@@H]1c1nc2c(c(=O)[nH]1)CC[N@@H+](C1CCCCC1)C2 ZINC000019014872 556692220 /nfs/dbraw/zinc/69/22/20/556692220.db2.gz WXPNYVUTICKDGZ-SIKLNZKXSA-N 1 0 442.604 3.886 40 0 IHABRO CC(=O)Nc1ccc([C@H](O)C[NH+]2CCC3(CC2)C[C@@H](O)c2cc(Cl)ccc2O3)cc1 ZINC000019022375 556694222 /nfs/dbraw/zinc/69/42/22/556694222.db2.gz GNLMBSOASQKPCZ-NHCUHLMSSA-N 1 0 430.932 3.683 40 0 IHABRO CC(C)C(=O)N1CCC(c2nc([C@H]3CCC[N@H+](CC4CCCCC4)C3)cc(=O)[nH]2)CC1 ZINC000019085352 556699381 /nfs/dbraw/zinc/69/93/81/556699381.db2.gz KZKZPFDBUJQBII-NRFANRHFSA-N 1 0 428.621 3.892 40 0 IHABRO Cc1cc(-c2cnc(N3CCC(C)CC3)nc2C2CC[NH+](C[C@H]3CCOC3)CC2)on1 ZINC000019123203 556702142 /nfs/dbraw/zinc/70/21/42/556702142.db2.gz DZPUZORKFLXMLA-LJQANCHMSA-N 1 0 425.577 3.892 40 0 IHABRO C[N@@H+]1CCN(C(=O)C2(c3ccccc3)CCOCC2)C[C@@H](Cc2cnc3ccccc3c2)C1 ZINC000257326386 556705172 /nfs/dbraw/zinc/70/51/72/556705172.db2.gz WXAOOEYNCWZTHU-QHCPKHFHSA-N 1 0 443.591 3.916 40 0 IHABRO CC(=O)N1CCCc2cc([C@H](O)C[NH+]3CCN(c4cc(Cl)ccc4C)CC3)ccc21 ZINC000019214580 556711226 /nfs/dbraw/zinc/71/12/26/556711226.db2.gz QLSHZVLBWSRHBV-XMMPIXPASA-N 1 0 427.976 3.803 40 0 IHABRO Cc1ccc2c(c1)[C@@H](O)CC1(CC[NH+](C[C@H](O)c3ccc(N4CCCC4=O)cc3)CC1)O2 ZINC000019219257 556713806 /nfs/dbraw/zinc/71/38/06/556713806.db2.gz MMWNFJZEJZJHQC-GOTSBHOMSA-N 1 0 436.552 3.506 40 0 IHABRO Cc1c2cc(C)ccc2oc1C(=O)N1CCC[C@@H]1c1nc2c(c(=O)[nH]1)CC[N@@H+](C(C)C)C2 ZINC000019220394 556715107 /nfs/dbraw/zinc/71/51/07/556715107.db2.gz OUWWXDZVPLXEGN-HXUWFJFHSA-N 1 0 434.540 3.877 40 0 IHABRO Cc1ccsc1C[N@@H+]1CCc2nc([C@H]3CCCN3C(=O)CC3CCCC3)[nH]c(=O)c2C1 ZINC000019238678 556723623 /nfs/dbraw/zinc/72/36/23/556723623.db2.gz DSKMGXOLGQEFCO-HXUWFJFHSA-N 1 0 440.613 3.942 40 0 IHABRO O=C(CN1CCC(O)(C[N@@H+]2CCCC[C@@H]2c2cccnc2)CC1)c1ccc2c(c1)CCC2 ZINC000019338378 556739035 /nfs/dbraw/zinc/73/90/35/556739035.db2.gz BASPTFNXDNLBNY-RUZDIDTESA-N 1 0 433.596 3.807 40 0 IHABRO O=C(c1cccs1)N1CCc2nc([C@H]3CCC[N@H+](CC4CCCCC4)C3)[nH]c(=O)c2C1 ZINC000019342778 556740622 /nfs/dbraw/zinc/74/06/22/556740622.db2.gz LCXMUTOTOIQKOV-SFHVURJKSA-N 1 0 440.613 3.790 40 0 IHABRO CC(C)[NH+]1CCC(CN(C)C(=O)c2cc(-c3ccncc3)c(N3CCOCC3)s2)CC1 ZINC000019447800 556756687 /nfs/dbraw/zinc/75/66/87/556756687.db2.gz CISDFRUPQQXCQD-UHFFFAOYSA-N 1 0 442.629 3.839 40 0 IHABRO CC(C)NC(=O)[C@@H]1C[N@H+](Cc2ccc(C(C)C)cc2)C[C@H]1c1ccnc(N2CCCC2)n1 ZINC000019453308 556763866 /nfs/dbraw/zinc/76/38/66/556763866.db2.gz BREYOHBDXJUWFG-DHIUTWEWSA-N 1 0 435.616 3.940 40 0 IHABRO CCC(=O)N1CCCc2cc([C@H](O)C[NH+]3CCC(O)(c4ccccc4F)CC3)ccc21 ZINC000019498876 556770683 /nfs/dbraw/zinc/77/06/83/556770683.db2.gz WTBUUBFQOCYMHU-HSZRJFAPSA-N 1 0 426.532 3.532 40 0 IHABRO CCC(CC)C(=O)N1CC[C@@H](c2nc3c(c(=O)[nH]2)C[N@H+](Cc2ccccc2OC)CC3)C1 ZINC000019500097 556772092 /nfs/dbraw/zinc/77/20/92/556772092.db2.gz JQCGSOQJZISENK-LJQANCHMSA-N 1 0 438.572 3.501 40 0 IHABRO COc1ccc(OC)c(C[NH+]2CCC([C@H](NC(=O)c3ccccn3)c3ccccn3)CC2)c1 ZINC000019551469 556795671 /nfs/dbraw/zinc/79/56/71/556795671.db2.gz ZOHODIDTIQEUCD-VWLOTQADSA-N 1 0 446.551 3.877 40 0 IHABRO COc1cccc(C(=O)N2CCCC[C@H]2c2nc3c(c(=O)[nH]2)CC[N@@H+](C2CCCC2)C3)c1 ZINC000019564520 556805452 /nfs/dbraw/zinc/80/54/52/556805452.db2.gz VQPBJFAZJMYIQG-QFIPXVFZSA-N 1 0 436.556 3.859 40 0 IHABRO Cc1onc(-c2cccnc2)c1C(=O)NCCn1nc(-c2ccccc2F)cc1C[NH+](C)C ZINC000019579721 556817470 /nfs/dbraw/zinc/81/74/70/556817470.db2.gz FKUBJQOXAOXKIP-UHFFFAOYSA-N 1 0 448.502 3.539 40 0 IHABRO Cc1ccc(C)c2[nH]c(=O)c(CN(Cc3ccco3)C(=S)NCCC[NH+](C)C)cc12 ZINC000004132844 556819209 /nfs/dbraw/zinc/81/92/09/556819209.db2.gz XVXNGRIEYVSYDE-UHFFFAOYSA-N 1 0 426.586 3.566 40 0 IHABRO CN(C)C(=O)Cn1cccc2c(C[N@H+](C)CCOc3ccccc3)c(C(F)(F)F)nc1-2 ZINC000019581286 556819232 /nfs/dbraw/zinc/81/92/32/556819232.db2.gz RRMLQKLJESORPN-UHFFFAOYSA-N 1 0 434.462 3.606 40 0 IHABRO CNC(=O)[C@@]1(Cc2ccccc2-c2ccncc2)CC[N@H+](Cc2cc(OC)cc(OC)c2)C1 ZINC000019591672 556827461 /nfs/dbraw/zinc/82/74/61/556827461.db2.gz FUZSRVRQVVMHAC-HHHXNRCGSA-N 1 0 445.563 3.947 40 0 IHABRO COCC(=O)N[C@H](c1ccccn1)[C@@H]1CCC[N@H+](Cc2cc3c(cc2OC)CCCC3)C1 ZINC000019592987 556829126 /nfs/dbraw/zinc/82/91/26/556829126.db2.gz UBYJPRQFSOUNTN-RLWLMLJZSA-N 1 0 437.584 3.685 40 0 IHABRO CN(C)c1ncc(-c2cccc(C(N)=O)c2)c(C2CC[NH+](Cc3ccc(F)cc3)CC2)n1 ZINC000019694161 556849413 /nfs/dbraw/zinc/84/94/13/556849413.db2.gz ULUABUFHSNJVTB-UHFFFAOYSA-N 1 0 433.531 3.827 40 0 IHABRO C[C@H]1CCCC[N@@H+]1CCC(=O)N1CCC(c2ccc(C(=O)N3CCCCC3)cn2)CC1 ZINC000019705781 556862958 /nfs/dbraw/zinc/86/29/58/556862958.db2.gz WOSXNHAXPLUBTO-FQEVSTJZSA-N 1 0 426.605 3.678 40 0 IHABRO CNc1cc([C@H]2CCC[NH2+]C2)nc(CN(C)Cc2ccc(OC3CCCC3)c(OC)c2)n1 ZINC000019710018 556871798 /nfs/dbraw/zinc/87/17/98/556871798.db2.gz VZGWVNNBEIFBEY-IBGZPJMESA-N 1 0 439.604 3.947 40 0 IHABRO CC(=O)N1CCc2nc([C@@H]3CCC[N@H+](C)C3)nc(NCc3ccccc3OC(C)C)c2C1 ZINC000019711367 556875715 /nfs/dbraw/zinc/87/57/15/556875715.db2.gz GQQYLPWVLZEJIE-HXUWFJFHSA-N 1 0 437.588 3.590 40 0 IHABRO COc1ccc(C[N@@H+]2CCC[C@H](c3nc(C)c4c(n3)N(C)C(=O)CC4)C2)cc1OC(C)C ZINC000019741499 556883921 /nfs/dbraw/zinc/88/39/21/556883921.db2.gz PZNILUZYCLXTJR-IBGZPJMESA-N 1 0 438.572 3.869 40 0 IHABRO CC(=O)N(C)Cc1cc(N(C)C)nc(C2CC[NH+](Cc3ccc(OC(C)C)cc3)CC2)n1 ZINC000019752055 556895937 /nfs/dbraw/zinc/89/59/37/556895937.db2.gz KCYNFLQICNFUDJ-UHFFFAOYSA-N 1 0 439.604 3.688 40 0 IHABRO CNC(=O)c1cc([C@@H]2CC[N@H+](CC3=Cc4cc(OC)ccc4OC3)C2)nc2ccccc21 ZINC000019761179 556904433 /nfs/dbraw/zinc/90/44/33/556904433.db2.gz GAQSSGFNKIVUAV-GOSISDBHSA-N 1 0 429.520 3.868 40 0 IHABRO CC(C)(C)c1n[nH]cc1C[N@@H+]1CC[C@H](c2cc(C(=O)N3CCOCC3)c3ccccc3n2)C1 ZINC000019761943 556905916 /nfs/dbraw/zinc/90/59/16/556905916.db2.gz YMUWBCHEVVTFEW-SFHVURJKSA-N 1 0 447.583 3.717 40 0 IHABRO COCCNC(=O)c1sc2ccccc2c1[C@H]1CC[N@H+](Cc2cccnc2N(C)C)C1 ZINC000072352308 556923960 /nfs/dbraw/zinc/92/39/60/556923960.db2.gz AXUQSGFJFQWRLM-KRWDZBQOSA-N 1 0 438.597 3.728 40 0 IHABRO COc1cc2c(cc1C[N@@H+]1CCC[C@@H](c3cc(-c4cnn(C)c4)cc(C)n3)C1)OCCO2 ZINC000072353762 556927972 /nfs/dbraw/zinc/92/79/72/556927972.db2.gz RXBGUWNBGKHJDY-GOSISDBHSA-N 1 0 434.540 3.950 40 0 IHABRO Cc1ccc([C@H]2[C@@H](NC(=O)c3ccc(F)cc3)C(=O)N/[N+]2=C\c2ccc(Cl)cc2)cc1 ZINC000409052407 556930795 /nfs/dbraw/zinc/93/07/95/556930795.db2.gz DRCOGQVBNAJHDZ-VTPLCQIWSA-O 1 0 436.894 3.804 40 0 IHABRO Cc1ccc(/C=[N+]2\NC(=O)[C@@H](NC(=O)c3ccc(C)cc3)[C@@H]2c2ccc(Cl)cc2)cc1 ZINC000409057427 556934832 /nfs/dbraw/zinc/93/48/32/556934832.db2.gz PVOWQMRARWMRJT-WAUWHALJSA-O 1 0 432.931 3.973 40 0 IHABRO CC(C)c1ccc(/C=[N+]2\NC(=O)[C@H](NC(=O)c3ccc(F)cc3)[C@H]2c2ccccc2)cc1 ZINC000409058819 556935872 /nfs/dbraw/zinc/93/58/72/556935872.db2.gz LJMYQGFEORIDKY-SEKQKOPYSA-O 1 0 430.503 3.965 40 0 IHABRO COc1cccc(/C=[N+]2\NC(=O)[C@H](NC(=O)c3ccc(Cl)cc3)[C@H]2c2ccc(C)cc2)c1 ZINC000409054504 556938079 /nfs/dbraw/zinc/93/80/79/556938079.db2.gz ASZRSARRRZTDBU-VNGKGULCSA-O 1 0 448.930 3.673 40 0 IHABRO Cc1ccc([C@@H]2[C@H](NC(=O)c3ccc(F)cc3)C(=O)N/[N+]2=C\c2ccccc2Cl)cc1 ZINC000409064280 556940889 /nfs/dbraw/zinc/94/08/89/556940889.db2.gz BWZKPZVPKAROPR-NGTVUAHZSA-O 1 0 436.894 3.804 40 0 IHABRO Cc1cccc(C(=O)N[C@@H]2C(=O)N/[N+](=C\c3ccc(F)cc3)[C@H]2c2ccc(Cl)cc2)c1 ZINC000409073782 556946795 /nfs/dbraw/zinc/94/67/95/556946795.db2.gz TUNJUACKVGHJOB-GWLUTCJNSA-O 1 0 436.894 3.804 40 0 IHABRO CN(C(=O)C[N@@H+]1CCC[C@@H](c2cc(C(F)(F)F)c3c(N)n[nH]c3n2)C1)C1CCCCC1 ZINC000072374482 556948113 /nfs/dbraw/zinc/94/81/13/556948113.db2.gz ZKMMFXCHMWQWOH-CYBMUJFWSA-N 1 0 438.498 3.529 40 0 IHABRO Cc1cc(Nc2cnccn2)cc([C@H]2CCCN(S(=O)(=O)c3ccc(F)cc3C)C2)[nH+]1 ZINC000072375007 556950041 /nfs/dbraw/zinc/95/00/41/556950041.db2.gz YGRDACHDDSOGFF-KRWDZBQOSA-N 1 0 441.532 3.939 40 0 IHABRO CN(C)c1ncc(-c2cccc(Cl)c2)c([C@@H]2CCC[N@H+](CC(=O)N3CCCC3)C2)n1 ZINC000072376649 556955472 /nfs/dbraw/zinc/95/54/72/556955472.db2.gz FYLRUSQOLGPRIM-GOSISDBHSA-N 1 0 427.980 3.665 40 0 IHABRO CCN1CC[NH+](C2CCN(c3ncc(-c4cccs4)c(-c4nccs4)n3)CC2)CC1 ZINC000072396544 556969473 /nfs/dbraw/zinc/96/94/73/556969473.db2.gz AMGQIXHPMWCNDB-UHFFFAOYSA-N 1 0 440.642 3.935 40 0 IHABRO COc1cccc(OC)c1C[N@@H+]1CCC[C@@H]([C@H](NC(=O)c2ccccn2)c2ccccn2)C1 ZINC000072398639 556970251 /nfs/dbraw/zinc/97/02/51/556970251.db2.gz DIMAJWSELOWJCI-CLOONOSVSA-N 1 0 446.551 3.877 40 0 IHABRO CNC(=O)c1sc2ncccc2c1[C@H]1CC[C@H](CNC(=O)CCC[NH+]2CCCC2)CC1 ZINC000257217894 556981506 /nfs/dbraw/zinc/98/15/06/556981506.db2.gz DBAMMVDWKNELGN-IYARVYRRSA-N 1 0 442.629 3.922 40 0 IHABRO Cc1nc([C@H]2CC[C@H](CNC(=O)C[NH+]3CCC(c4ccccc4)CC3)CC2)ccc1C(N)=O ZINC000257286345 556997392 /nfs/dbraw/zinc/99/73/92/556997392.db2.gz PLFDODPJTLJYQW-JKIUYZKVSA-N 1 0 448.611 3.759 40 0 IHABRO Cc1ccc(-c2ccc3c(c2)C2(CN3C(=O)CCN3CC[NH+](C)CC3)CCOCC2)cc1 ZINC000585105826 557039017 /nfs/dbraw/zinc/03/90/17/557039017.db2.gz QVMXNFZXKWLNCP-UHFFFAOYSA-N 1 0 433.596 3.694 40 0 IHABRO O=C(NC[C@H]1CC[C@@H]2CN(C(=O)c3cccnc3)c3ccccc3C[N@H+]12)c1cccc(F)c1 ZINC000585110131 557042887 /nfs/dbraw/zinc/04/28/87/557042887.db2.gz MYYAQBIWSDULEG-DHIUTWEWSA-N 1 0 444.510 3.644 40 0 IHABRO CCc1ccc2[nH]c(=O)c(CN(CC[NH+](C)C)C(=S)NCCc3ccccc3)cc2c1 ZINC000006197722 557149277 /nfs/dbraw/zinc/14/92/77/557149277.db2.gz OXMRLGUCSXTVOI-UHFFFAOYSA-N 1 0 436.625 3.571 40 0 IHABRO CCOC(=O)[C@@]12C[N@H+](Cc3cccc(C)n3)C[C@@H]1CN(Cc1ccc(OC)cc1)CCC2 ZINC000096056082 557166826 /nfs/dbraw/zinc/16/68/26/557166826.db2.gz CQOODDGDYVPVCN-NVQXNPDNSA-N 1 0 437.584 3.676 40 0 IHABRO COc1ccc(NC(=O)c2ccc3nnc([C@@H]4CC[N@H+](Cc5ccccc5)C4)n3c2)cc1 ZINC000096156164 557180880 /nfs/dbraw/zinc/18/08/80/557180880.db2.gz CGTUVWJURZYXNK-LJQANCHMSA-N 1 0 427.508 3.980 40 0 IHABRO CN1CC[N@H+](Cc2ccccc2)C[C@@H]1c1nnc2ccc(C(=O)Nc3cccc(F)c3)cn21 ZINC000096268019 557193480 /nfs/dbraw/zinc/19/34/80/557193480.db2.gz CCKRMJDBDFPBBH-JOCHJYFZSA-N 1 0 444.514 3.609 40 0 IHABRO O=C(c1ccc(OCCN2CCCC2=O)cc1)N1[C@H](c2ccccc2)C[C@H]2[NH2+]CCCC[C@@H]21 ZINC000585261643 557194957 /nfs/dbraw/zinc/19/49/57/557194957.db2.gz BOLQXZPDRRNVEX-DSITVLBTSA-N 1 0 447.579 3.786 40 0 IHABRO Cc1ccc(S(=O)(=O)Nc2cc(C(=O)NCCC[NH+]3CCC(C)CC3)ccc2C)cc1 ZINC000010112535 557205302 /nfs/dbraw/zinc/20/53/02/557205302.db2.gz FDHLXYUVVLTMHT-UHFFFAOYSA-N 1 0 443.613 3.956 40 0 IHABRO CCc1nccn1CCOc1ccc(C[N@@H+]2C[C@H](O)[C@@H](Oc3ccc(C)c(C)c3)C2)cc1 ZINC000585268846 557210355 /nfs/dbraw/zinc/21/03/55/557210355.db2.gz XOKPRMKOMRVQGD-DQEYMECFSA-N 1 0 435.568 3.765 40 0 IHABRO O=C(NCCC[NH+]1CCCCC1)c1ccc([C@@H]2SCC(=O)N2Cc2ccco2)cc1 ZINC000010278948 557212690 /nfs/dbraw/zinc/21/26/90/557212690.db2.gz HPCZTPLCEUHLNP-QHCPKHFHSA-N 1 0 427.570 3.660 40 0 IHABRO OC1(COc2ccccc2F)CC[NH+](Cc2cccc(OCCn3ccnc3)c2)CC1 ZINC000585272044 557216799 /nfs/dbraw/zinc/21/67/99/557216799.db2.gz KYLDVVYKHSGBDM-UHFFFAOYSA-N 1 0 425.504 3.507 40 0 IHABRO O=C(C[N@H+]1CCC[C@@](O)(COc2ccc(Cl)c(Cl)c2)CC1)NCc1ccccc1 ZINC000585274280 557218541 /nfs/dbraw/zinc/21/85/41/557218541.db2.gz UZEJDCKWLXGNDX-QFIPXVFZSA-N 1 0 437.367 3.906 40 0 IHABRO CC[C@@H](C)c1ccc(OCC(=O)Nc2cc(C(=O)OC)ccc2N2CC[NH+](C)CC2)cc1 ZINC000057313228 557244263 /nfs/dbraw/zinc/24/42/63/557244263.db2.gz DOOXOBVRQBSFMJ-GOSISDBHSA-N 1 0 439.556 3.756 40 0 IHABRO COc1cccc(-c2noc(CN(C)C(=O)C3CC[NH+](Cc4ccc(F)cc4)CC3)n2)c1 ZINC000219426223 557244898 /nfs/dbraw/zinc/24/48/98/557244898.db2.gz QLWXFRZYFVPROY-UHFFFAOYSA-N 1 0 438.503 3.755 40 0 IHABRO COc1cccc(-c2noc(CNC(=O)[C@H]3CCC[N@H+](Cc4ccccc4Cl)C3)n2)c1 ZINC000222595865 557358226 /nfs/dbraw/zinc/35/82/26/557358226.db2.gz MXWWWXSDJQHWHU-SFHVURJKSA-N 1 0 440.931 3.927 40 0 IHABRO CC(=O)N1CCC[C@@H](c2ccccc2CC2(C(N)=O)CC[NH+](Cc3ccccc3)CC2)C1 ZINC000072372433 557388313 /nfs/dbraw/zinc/38/83/13/557388313.db2.gz ZGSXFGNBNZSOMR-XMMPIXPASA-N 1 0 433.596 3.723 40 0 IHABRO CC[NH+]1CCN(c2ccc(NC(=S)NC(=O)c3ccc(OCC(C)C)cc3)cc2)CC1 ZINC000014271838 557431020 /nfs/dbraw/zinc/43/10/20/557431020.db2.gz GIMCSHISWZDJSI-UHFFFAOYSA-N 1 0 440.613 3.990 40 0 IHABRO COc1ccc([C@H](c2nnnn2CCc2ccccc2)N2CC[NH+](C3CCCC3)CC2)cc1 ZINC000019553483 557500647 /nfs/dbraw/zinc/50/06/47/557500647.db2.gz GBEICOCUEFDHJG-RUZDIDTESA-N 1 0 446.599 3.574 40 0 IHABRO CN(Cc1ccc(C(=O)NCCC[NH+]2CCCCCC2)cc1)S(=O)(=O)c1ccccc1 ZINC000224412549 557603606 /nfs/dbraw/zinc/60/36/06/557603606.db2.gz KYZOQQKQIVMFBR-UHFFFAOYSA-N 1 0 443.613 3.503 40 0 IHABRO COc1ccccc1CNC(=O)C[C@@H]1CC[NH2+]C[C@@H]1Cc1cc(COc2ccccc2)on1 ZINC000015673583 560230795 /nfs/dbraw/zinc/23/07/95/560230795.db2.gz ALGCYFQVJLKVHG-FPOVZHCZSA-N 1 0 449.551 3.737 40 0 biogenic,in-vitro IHABRO O=S(=O)(NCC[NH2+]C/C=C\c1ccc(Br)cc1)c1cccc2cnccc21 ZINC000013704054 563001190 /nfs/dbraw/zinc/00/11/90/563001190.db2.gz ZKZXNDJNWUTGDK-IHWYPQMZSA-N 1 0 446.370 3.579 40 0 in-vitro IHABRO Cc1cccc(C[N@@H+]2CC[C@H](c3nc(C)c(CC(=O)NCc4ccc(F)cc4)c(C)n3)C2)n1 ZINC000257211037 568670124 /nfs/dbraw/zinc/67/01/24/568670124.db2.gz BXHHTKRJXPTJEL-NRFANRHFSA-N 1 0 447.558 3.784 40 0 IHABRO COc1ccc(OCC[N@@H+]2CC[C@H](c3c4cccnc4sc3C(=O)N(C)C)C2)cc1 ZINC000257216706 568672773 /nfs/dbraw/zinc/67/27/73/568672773.db2.gz CVTNPPCLLAKIHX-INIZCTEOSA-N 1 0 425.554 3.875 40 0 IHABRO c1cc2c(C[C@@H]3COCC[N@@H+](Cc4ccccc4OCc4cccnc4)C3)cccn2n1 ZINC000257227382 568677569 /nfs/dbraw/zinc/67/75/69/568677569.db2.gz FPABGPADEGOBQI-QFIPXVFZSA-N 1 0 428.536 3.999 40 0 IHABRO Cc1cc(Nc2ncccc2C)cc([C@@H]2CN(C(=O)C3CC[NH+](C(C)C)CC3)CCO2)n1 ZINC000257239871 568683859 /nfs/dbraw/zinc/68/38/59/568683859.db2.gz HRDUATRNIUQJSE-QHCPKHFHSA-N 1 0 437.588 3.857 40 0 IHABRO C[NH+]1CCN(c2cc(C(=O)N3CCC[C@H](Cc4cccc5cccnc54)CC3)ccn2)CC1 ZINC000257251768 568689250 /nfs/dbraw/zinc/68/92/50/568689250.db2.gz JSCVORFIXBVRLV-NRFANRHFSA-N 1 0 443.595 3.867 40 0 IHABRO Cc1cc(Cc2cccc(C(F)(F)F)c2)cc([C@@H]2CN(C(=O)C[NH+]3CCCC3)CCO2)n1 ZINC000257278135 568701430 /nfs/dbraw/zinc/70/14/30/568701430.db2.gz OAYIZLVGHSZPIJ-QFIPXVFZSA-N 1 0 447.501 3.995 40 0 IHABRO Cc1ccc(Nc2cc(C)[nH+]c([C@@H]3CCCN(S(=O)(=O)c4cn(C)cn4)C3)c2)cc1 ZINC000257292860 568708084 /nfs/dbraw/zinc/70/80/84/568708084.db2.gz QNFZIZGCZBIPMX-GOSISDBHSA-N 1 0 425.558 3.744 40 0 IHABRO O=c1[nH]c(C2CC[NH+](Cc3ccccc3F)CC2)nc2c1nnn2Cc1cccc(F)c1 ZINC000257301239 568711986 /nfs/dbraw/zinc/71/19/86/568711986.db2.gz RXOVJXCTAHEKRU-UHFFFAOYSA-N 1 0 436.466 3.633 40 0 IHABRO COc1ccccc1[C@H]1CN(C(=O)c2ccccc2Nc2nc(C)cc(C)n2)CCN1C ZINC000257302850 568712537 /nfs/dbraw/zinc/71/25/37/568712537.db2.gz SERXNZAEGHUMPU-JOCHJYFZSA-N 1 0 431.540 3.975 40 0 IHABRO CN(C)C(=O)[C@@]1(c2ccccn2)CCC[N@H+](Cc2cccc(OCc3ccccn3)c2)C1 ZINC000257303338 568712731 /nfs/dbraw/zinc/71/27/31/568712731.db2.gz SGUGLJSJKYMSSM-SANMLTNESA-N 1 0 430.552 3.678 40 0 IHABRO Cc1ccccc1C[N@@H+]1CC[C@@H](c2cc3nc(C)c(CCC(=O)NC4CC4)c(C)n3n2)C1 ZINC000257325981 568722880 /nfs/dbraw/zinc/72/28/80/568722880.db2.gz WVGNZCCDIDACSB-OAQYLSRUSA-N 1 0 431.584 3.855 40 0 IHABRO Cc1nc2cc([C@H]3CC[N@H+](Cc4ccccn4)C3)nn2c(C)c1CCC(=O)NC(C)(C)C ZINC000257327054 568722940 /nfs/dbraw/zinc/72/29/40/568722940.db2.gz WZSDXGLUIQKFQZ-IBGZPJMESA-N 1 0 434.588 3.578 40 0 IHABRO O=C(C1CC[NH+](Cc2ccc(F)cc2)CC1)N1CC[C@@]2(C1)CN(c1ccccc1)C(=O)O2 ZINC000257337041 568727366 /nfs/dbraw/zinc/72/73/66/568727366.db2.gz YRCYUVINNDHKSK-RUZDIDTESA-N 1 0 437.515 3.666 40 0 IHABRO COc1ccc(Nc2cc(C)[nH+]c([C@@H]3CCN(S(=O)(=O)c4c(C)noc4C)C3)c2)cc1 ZINC000257344574 568730625 /nfs/dbraw/zinc/73/06/25/568730625.db2.gz ZXWHDCYJWCRJDS-QGZVFWFLSA-N 1 0 442.541 3.925 40 0 IHABRO COc1cccc(-c2nnc3n(c2=O)CCC32CC[NH+](Cc3ccc(Cl)cc3)CC2)c1 ZINC000306125916 568763975 /nfs/dbraw/zinc/76/39/75/568763975.db2.gz DFQGLSLURJTSLJ-UHFFFAOYSA-N 1 0 436.943 3.905 40 0 IHABRO Cc1ccc(C[N@@H+]2C[C@H](c3cccnc3)[C@]3(C2)OCCN(Cc2ccsc2)C3=O)s1 ZINC000306127615 568764711 /nfs/dbraw/zinc/76/47/11/568764711.db2.gz GDOQMCWZXNDYTF-GGAORHGYSA-N 1 0 439.606 3.910 40 0 IHABRO O=C1N(Cc2ccsc2)CCO[C@]12C[N@H+](Cc1ccsc1)C[C@H]2c1cccnc1 ZINC000306128470 568765119 /nfs/dbraw/zinc/76/51/19/568765119.db2.gz HAZXZJMYRAXVRQ-UNMCSNQZSA-N 1 0 425.579 3.602 40 0 IHABRO Cn1cccc1C(=O)N1CCC2(CC1)Oc1ccccc1-c1c2cnn1CC[NH+]1CCCC1 ZINC000306129501 568765617 /nfs/dbraw/zinc/76/56/17/568765617.db2.gz IFEIJVLXHZYFNV-UHFFFAOYSA-N 1 0 445.567 3.508 40 0 IHABRO CC(C)n1nccc1[C@@H]1C[N@H+](CC2CCCC2)C[C@]12OCCN(Cc1ccccc1)C2=O ZINC000306138722 568770607 /nfs/dbraw/zinc/77/06/07/568770607.db2.gz SFRIYXKTQZIBOJ-OZXSUGGESA-N 1 0 436.600 3.851 40 0 IHABRO COC(=O)N1Cc2nnc(-c3ccc(F)cc3)n2C2(CC[NH+](Cc3cccc(C)c3)CC2)C1 ZINC000306143014 568772840 /nfs/dbraw/zinc/77/28/40/568772840.db2.gz XQZBIQJOPMUHDS-UHFFFAOYSA-N 1 0 449.530 3.966 40 0 IHABRO O=C1N(Cc2ccccc2)CCO[C@@]12C[N@H+](Cc1ccccc1F)C[C@H]2c1cccnc1 ZINC000306144497 568773960 /nfs/dbraw/zinc/77/39/60/568773960.db2.gz ZGQGJEDOAQAVAC-JYFHCDHNSA-N 1 0 431.511 3.618 40 0 IHABRO COc1ccc(Nc2cc(-c3ccccc3)nc(NCC[NH+](C)C)n2)cc1C(F)(F)F ZINC000329018878 568809518 /nfs/dbraw/zinc/80/95/18/568809518.db2.gz NTGLNJMOJVQMIE-UHFFFAOYSA-N 1 0 431.462 3.732 40 0 IHABRO C[NH+](C)CCNc1nc(Nc2cccc(SC(F)(F)F)c2)cc(C(F)(F)F)n1 ZINC000329044298 568810354 /nfs/dbraw/zinc/81/03/54/568810354.db2.gz SWJOGGMKLPADSO-UHFFFAOYSA-N 1 0 425.402 3.668 40 0 IHABRO Cc1ccc([C@@H]2C[C@@H](C(F)(F)F)n3ncc(C(=O)N4CC[N@@H+]5CCC[C@H]5C4)c3N2)cc1 ZINC000248070478 569206892 /nfs/dbraw/zinc/20/68/92/569206892.db2.gz GQFMRZHRGJJHOH-WDSOQIARSA-N 1 0 433.478 3.772 40 0 IHABRO CCN(CC)S(=O)(=O)c1ccc(NC(=O)C2CC[NH+](Cc3ccccc3)CC2)cc1 ZINC000009062842 569219646 /nfs/dbraw/zinc/21/96/46/569219646.db2.gz FODHDOFVGBQUHI-UHFFFAOYSA-N 1 0 429.586 3.568 40 0 IHABRO O=C(NCCC[NH+]1CCCCC1)c1ccc(Cl)c(S(=O)(=O)N2CCCCCC2)c1 ZINC000010279338 569222098 /nfs/dbraw/zinc/22/20/98/569222098.db2.gz RGYDREIKUQGINC-UHFFFAOYSA-N 1 0 442.025 3.511 40 0 IHABRO CCn1ncc(C[N@@H+]2CCC[C@H]([C@@H](NC(=O)c3ccccc3OC)c3ccccn3)C2)c1C ZINC000019523937 569226861 /nfs/dbraw/zinc/22/68/61/569226861.db2.gz ZMWMGFAFRVEDCI-NBGIEHNGSA-N 1 0 447.583 3.998 40 0 IHABRO CCOC(=O)[C@]1(C[C@H]2CC(c3ccc(F)cc3)=NO2)CCC[N@H+](Cc2cncn2CC)C1 ZINC000019578628 569227208 /nfs/dbraw/zinc/22/72/08/569227208.db2.gz OHAJZVVXTJCKQX-QPPBQGQZSA-N 1 0 442.535 3.771 40 0 IHABRO CN(C)c1ncc(-c2ccc(C(N)=O)cc2)c([C@H]2CC[N@H+](Cc3ccccc3Cl)C2)n1 ZINC000019694748 569229307 /nfs/dbraw/zinc/22/93/07/569229307.db2.gz HFTBJMTZLOWLOG-IBGZPJMESA-N 1 0 435.959 3.951 40 0 IHABRO COc1ccc([C@H]2C[C@@H]([NH2+]Cc3c(C)nc4ccccn43)CC[C@]23CCC(=O)N3)cc1OC ZINC000019740338 569236630 /nfs/dbraw/zinc/23/66/30/569236630.db2.gz FYXNQHIPFJLFSU-UNVFRBQDSA-N 1 0 448.567 3.735 40 0 IHABRO CCc1ccc([C@@H]2[C@H](S(=O)(=O)c3ccc(C)cc3)[C@@]2(C[NH3+])NC(=O)OC(C)(C)C)cc1 ZINC000218648198 569459018 /nfs/dbraw/zinc/45/90/18/569459018.db2.gz PTUHUWYTHYZGFD-DPLHUUCSSA-N 1 0 444.597 3.719 40 0 IHABRO COc1ccc(NC(=S)N(CCC[NH+](C)C)Cc2cc3ccc(C)cc3[nH]c2=O)cc1 ZINC000006281988 193895097 /nfs/dbraw/zinc/89/50/97/193895097.db2.gz MYNUOXMBTZTTJK-UHFFFAOYSA-N 1 0 438.597 3.996 40 0 IHABRO COc1cc(C[NH+]2CCC(c3nc(-c4ccccn4)cc(=O)[nH]3)CC2)cc(OC)c1OC ZINC000012327761 522369430 /nfs/dbraw/zinc/36/94/30/522369430.db2.gz GRUIVISJJUMWHU-UHFFFAOYSA-N 1 0 436.512 3.650 40 0 IHABRO C[C@H](CN1c2ccccc2Sc2ccccc21)C[NH+]1CCN(CCOCCO)CC1 ZINC000022593695 524620513 /nfs/dbraw/zinc/62/05/13/524620513.db2.gz MSYUMPGNGDNTIQ-FQEVSTJZSA-N 1 0 427.614 3.552 40 0 in-man IHABRO O=C(C1CC1)N1CCc2cc([C@@H](O)C[N@@H+]3CCC[C@](O)(c4ccc(F)cc4)CC3)ccc21 ZINC000036719286 526287472 /nfs/dbraw/zinc/28/74/72/526287472.db2.gz IWAYUNFKXVQRMW-AZGAKELHSA-N 1 0 438.543 3.532 40 0 IHABRO CC[N@@H+]1CCC[C@@H]1CN(Cc1cc2cc3c(cc2[nH]c1=O)OCO3)C(=O)Nc1ccccc1 ZINC000001342312 555691120 /nfs/dbraw/zinc/69/11/20/555691120.db2.gz XOXXUBSUXBBLRM-HXUWFJFHSA-N 1 0 448.523 3.775 40 0 IHABRO COC(=O)CN1CN(c2ccccc2)C2(CC[NH+](Cc3ccc4ccccc4c3)CC2)C1=O ZINC000003995418 555952538 /nfs/dbraw/zinc/95/25/38/555952538.db2.gz DSEIKQVUTKGLGT-UHFFFAOYSA-N 1 0 443.547 3.654 40 0 in-vitro IHABRO CC(C)COc1cccc(C(=O)NC(=S)Nc2ccccc2N2CC[NH+](C)CC2)c1 ZINC000006245549 556082581 /nfs/dbraw/zinc/08/25/81/556082581.db2.gz IRMMVGNJPOTLJA-UHFFFAOYSA-N 1 0 426.586 3.600 40 0 IHABRO COc1ccc2[nH]cc(CC[NH2+]C[C@H]3C(=O)O[C@@H]4CC5=CCC[C@@H](C)[C@@]5(C)[C@@H](O)[C@@H]43)c2c1 ZINC000008762992 556211266 /nfs/dbraw/zinc/21/12/66/556211266.db2.gz BJRTZLZJYHGJHK-FBBRDLCESA-N 1 0 438.568 3.594 40 0 IHABRO COc1cc(C[N@H+]2[C@@H]3CC[C@H]2CC(O)(Cn2ccc4ccncc42)C3)cc(OC)c1OC ZINC000012088939 556401757 /nfs/dbraw/zinc/40/17/57/556401757.db2.gz BJZCRSFQUBCGSN-WPUZRXDDSA-N 1 0 437.540 3.620 40 0 IHABRO Cc1ccccc1C[NH+]1CCC(C(=O)Nc2ccc(S(=O)(=O)N3CCCC3)cc2)CC1 ZINC000039762734 556436629 /nfs/dbraw/zinc/43/66/29/556436629.db2.gz ADNAINFWNDUUFD-UHFFFAOYSA-N 1 0 441.597 3.630 40 0 IHABRO COC(=O)c1cc(OC)c(OC)cc1NC(=O)[C@@H]1CCC[N@H+](Cc2ccccc2Cl)C1 ZINC000030943003 556516640 /nfs/dbraw/zinc/51/66/40/556516640.db2.gz QQNUXTQVWXMPHE-MRXNPFEDSA-N 1 0 446.931 3.995 40 0 IHABRO Cc1ccc(S(=O)(=O)Nc2ccc(C(=O)NCCC[NH+]3CCC(C)CC3)cc2C)cc1 ZINC000013669173 556549855 /nfs/dbraw/zinc/54/98/55/556549855.db2.gz GGDZTULUXXUQSG-UHFFFAOYSA-N 1 0 443.613 3.956 40 0 IHABRO O=C(NCc1cccc(CN2CCOCC2)c1)C1CC[NH+](Cc2ccc(Cl)cc2)CC1 ZINC000038831309 556621817 /nfs/dbraw/zinc/62/18/17/556621817.db2.gz KYBSLPVWQKVAMW-UHFFFAOYSA-N 1 0 442.003 3.701 40 0 IHABRO COc1cc(CNC(=O)C2CC[NH+](Cc3ccc(Cl)cc3)CC2)cc(OC)c1OC ZINC000044917577 556682009 /nfs/dbraw/zinc/68/20/09/556682009.db2.gz IYEDODZVKHDSGR-UHFFFAOYSA-N 1 0 432.948 3.894 40 0 IHABRO CC(=O)Nc1ccc([C@@H](O)C[NH+]2CCC3(CC2)C[C@H](O)c2cc(Cl)ccc2O3)cc1 ZINC000019022378 556694183 /nfs/dbraw/zinc/69/41/83/556694183.db2.gz GNLMBSOASQKPCZ-SFTDATJTSA-N 1 0 430.932 3.683 40 0 IHABRO CC(C)(C)C(=O)N1CCC[C@H](c2cc(=O)[nH]c(C3CC[NH+](Cc4ccsc4)CC3)n2)C1 ZINC000019081221 556696112 /nfs/dbraw/zinc/69/61/12/556696112.db2.gz BWSMLZPONQKOOP-IBGZPJMESA-N 1 0 442.629 3.963 40 0 IHABRO C[N@@H+]1CCN(C(=O)C2(c3ccccc3)CCOCC2)C[C@H](Cc2cnc3ccccc3c2)C1 ZINC000257326385 556705203 /nfs/dbraw/zinc/70/52/03/556705203.db2.gz WXAOOEYNCWZTHU-HSZRJFAPSA-N 1 0 443.591 3.916 40 0 IHABRO Cc1ccc(C(=O)N2CCC[C@@H](c3nc4c(c(=O)[nH]3)C[N@H+](Cc3cccs3)CC4)C2)cc1 ZINC000019135207 556705695 /nfs/dbraw/zinc/70/56/95/556705695.db2.gz AIPFSPLTDSUUJE-LJQANCHMSA-N 1 0 448.592 3.718 40 0 IHABRO Cc1ccc(C[N@H+]2C[C@@H](C(=O)NC(C)C)[C@H](c3ccnc(N4CCCCC4)n3)C2)s1 ZINC000019217263 556712452 /nfs/dbraw/zinc/71/24/52/556712452.db2.gz MRHJMOGDBZKEML-WOJBJXKFSA-N 1 0 427.618 3.577 40 0 IHABRO COc1ccc(C[N@@H+]2CCC[C@@H](c3nn(C)cc3-c3ccnc(N4CCCC4)n3)C2)cc1 ZINC000019290170 556730139 /nfs/dbraw/zinc/73/01/39/556730139.db2.gz FNGKDQBIPMNSKU-HXUWFJFHSA-N 1 0 432.572 3.866 40 0 IHABRO O=C(Nc1ccc([C@@H](O)C[NH+]2CCC3(CC2)C[C@H](O)c2cc(F)ccc2O3)cc1)C1CC1 ZINC000019332385 556737612 /nfs/dbraw/zinc/73/76/12/556737612.db2.gz NIEKFWQFORBKII-VXKWHMMOSA-N 1 0 440.515 3.558 40 0 IHABRO CC(C)NC(=O)[C@@H]1C[N@H+](Cc2ccc(Cl)c(F)c2)C[C@H]1c1ccnc(N2CCCC2)n1 ZINC000019449987 556760682 /nfs/dbraw/zinc/76/06/82/556760682.db2.gz FBEJJNANAKUKOW-QZTJIDSGSA-N 1 0 445.970 3.610 40 0 IHABRO CC1CCC([N@@H+]2CC[C@H](c3nc4c(c(=O)[nH]3)CCN(C(=O)c3ccccc3F)C4)C2)CC1 ZINC000019495947 556768411 /nfs/dbraw/zinc/76/84/11/556768411.db2.gz AIKUDKXELYJWED-ADKAHSJRSA-N 1 0 438.547 3.888 40 0 IHABRO CCC(=O)N[C@@H]1c2ccccc2CC[C@]12C[N@H+](Cc1ccccc1)C[C@@H]2C(=O)NC(C)C ZINC000019499284 556771111 /nfs/dbraw/zinc/77/11/11/556771111.db2.gz SPTBKQXXKNZLTF-DFZDUAMZSA-N 1 0 433.596 3.843 40 0 IHABRO COc1cc(C[N@@H+]2CCC[C@@H](c3cc(=O)[nH]c(-c4cccs4)n3)C2)cc2c1OCO2 ZINC000019549959 556795013 /nfs/dbraw/zinc/79/50/13/556795013.db2.gz JDCQTJIYCAMNMA-OAHLLOKOSA-N 1 0 425.510 3.615 40 0 IHABRO Cc1ccc(CNC(=O)C[NH+]2CCC(n3nnc4cc(C(F)(F)F)ccc43)CC2)cc1 ZINC000001380634 556796862 /nfs/dbraw/zinc/79/68/62/556796862.db2.gz LEKQUQYOQXTGSU-UHFFFAOYSA-N 1 0 431.462 3.712 40 0 IHABRO COc1ccc(C[N@@H+]2CCc3nc([C@H]4CCCN4C(=O)[C@H]4CC=CCC4)[nH]c(=O)c3C2)cc1 ZINC000019555505 556798237 /nfs/dbraw/zinc/79/82/37/556798237.db2.gz BNQWYXJCFUPZJG-WMZHIEFXSA-N 1 0 448.567 3.769 40 0 IHABRO COc1ccc(C[N@@H+]2CCC[C@@H](c3n[nH]cc3-c3ccnc(N4CCCC4)n3)C2)cc1OC ZINC000019560968 556802325 /nfs/dbraw/zinc/80/23/25/556802325.db2.gz LNGMDRYALJOGAE-LJQANCHMSA-N 1 0 448.571 3.864 40 0 IHABRO COc1ccc2c(c1)[C@H](O)CC1(CC[NH+](C[C@@H](O)c3c[nH]c4ccc(F)cc43)CC1)O2 ZINC000019562162 556803595 /nfs/dbraw/zinc/80/35/95/556803595.db2.gz SXCSUEQAIXKWFT-FGZHOGPDSA-N 1 0 426.488 3.700 40 0 IHABRO COc1cccc(OC)c1C[N@@H+]1CC[C@](Cc2cccc(-c3ccncc3)c2)(C(N)=O)C1 ZINC000019566995 556807318 /nfs/dbraw/zinc/80/73/18/556807318.db2.gz OZIPRKJAOVBWDP-AREMUKBSSA-N 1 0 431.536 3.686 40 0 IHABRO C[NH+](C)Cc1ccc(C(=O)NCCn2ncc(-c3cnccn3)c2-c2cccs2)cc1 ZINC000019583535 556821039 /nfs/dbraw/zinc/82/10/39/556821039.db2.gz VZOAWVIEONUCPU-UHFFFAOYSA-N 1 0 432.553 3.560 40 0 IHABRO COc1ccccc1C(=O)N1CCC([C@H]2C[C@@H](C(=O)Nc3ccc(F)cc3)C[N@@H+]2C)CC1 ZINC000019587597 556823708 /nfs/dbraw/zinc/82/37/08/556823708.db2.gz QBFQERIOPRLFFW-XMSQKQJNSA-N 1 0 439.531 3.646 40 0 IHABRO C[NH+]1CCC(c2nc([C@@H]3CCCN(C(=O)c4csc5c4CCCC5)C3)cc(=O)[nH]2)CC1 ZINC000019588224 556824108 /nfs/dbraw/zinc/82/41/08/556824108.db2.gz DCFLIJCRVQOHIW-QGZVFWFLSA-N 1 0 440.613 3.952 40 0 IHABRO CN(C(=O)C[N@@H+]1CCC[C@@H](c2ccc(-c3cccc(C(N)=O)c3)cn2)C1)C1CCCCC1 ZINC000019688609 556843385 /nfs/dbraw/zinc/84/33/85/556843385.db2.gz VYTRHSCTXXWSJE-JOCHJYFZSA-N 1 0 434.584 3.818 40 0 IHABRO CN(C)c1ncc(-c2ccc(C(N)=O)cc2)c([C@@H]2CCC[N@H+](Cc3ccccc3F)C2)n1 ZINC000019694679 556850766 /nfs/dbraw/zinc/85/07/66/556850766.db2.gz ZAWDKBXCKRENPY-HXUWFJFHSA-N 1 0 433.531 3.827 40 0 IHABRO CNc1nc([C@H]2CCC[N@H+](C)C2)nc2c1CCN(C(=O)c1cc(C3CCCCC3)no1)C2 ZINC000019708801 556870130 /nfs/dbraw/zinc/87/01/30/556870130.db2.gz HUMMKJCAHVEHAW-KRWDZBQOSA-N 1 0 438.576 3.562 40 0 IHABRO Cc1nc(C2CC[NH+](CC3=CCCOC3)CC2)nc2c1CCC(=O)N2Cc1ccccc1 ZINC000019739347 556877463 /nfs/dbraw/zinc/87/74/63/556877463.db2.gz HHYCIXJLLWSTRY-UHFFFAOYSA-N 1 0 432.568 3.791 40 0 IHABRO COc1ccc2c(c1)c(C[N@@H+]1CCC[C@@H](c3nc(C)c4c(n3)N(C)C(=O)CC4)C1)c(C)n2C ZINC000019741480 556883655 /nfs/dbraw/zinc/88/36/55/556883655.db2.gz AGQRGBQLHYIHHU-GOSISDBHSA-N 1 0 447.583 3.882 40 0 IHABRO COc1ccc2c(c1)c(C[N@@H+]1CCC[C@H](c3nc(C)c4c(n3)N(C)C(=O)CC4)C1)c(C)n2C ZINC000019741482 556883892 /nfs/dbraw/zinc/88/38/92/556883892.db2.gz AGQRGBQLHYIHHU-SFHVURJKSA-N 1 0 447.583 3.882 40 0 IHABRO Cc1cccc(CCN2C(=O)CCc3c(C)nc([C@H]4CCC[N@@H+](C5CCOCC5)C4)nc32)c1 ZINC000019741580 556884114 /nfs/dbraw/zinc/88/41/14/556884114.db2.gz JKSASOMXEALUGA-QFIPXVFZSA-N 1 0 448.611 3.974 40 0 IHABRO COc1ccccc1CNC(=O)c1cn(C)nc1CC1CC[NH+](C[C@@H]2CC=CCC2)CC1 ZINC000019756708 556900665 /nfs/dbraw/zinc/90/06/65/556900665.db2.gz FWCZTUNOLRGDMF-OAQYLSRUSA-N 1 0 436.600 3.970 40 0 IHABRO COc1ccc(CN2C[C@@H]3CCC[N@@H+]3C[C@H]2CCSC)cc1Cn1nc(C)cc1C ZINC000072325144 556902589 /nfs/dbraw/zinc/90/25/89/556902589.db2.gz VVVXBWZDZDRNKF-XZOQPEGZSA-N 1 0 428.646 3.959 40 0 IHABRO CC(C)NC(=O)c1cc([C@H]2CCN(C(=O)CC[NH+]3CCC(C)CC3)C2)nc2ccccc21 ZINC000019761213 556904555 /nfs/dbraw/zinc/90/45/55/556904555.db2.gz ATGODDOXYQPAKB-FQEVSTJZSA-N 1 0 436.600 3.811 40 0 IHABRO Cn1cc(C[N@@H+]2CCC[C@@H]([C@H](NC(=O)[C@@H]3CCCO3)c3ccccn3)C2)c2ccccc21 ZINC000072330579 556906648 /nfs/dbraw/zinc/90/66/48/556906648.db2.gz BJNYRELVDANSQB-NGXZDTIWSA-N 1 0 432.568 3.822 40 0 IHABRO CC(C)[N@@H+]1CC[C@H](CCc2ccc(NC(=O)C3CCN(S(C)(=O)=O)CC3)cc2)[C@@H](C)C1 ZINC000072335292 556907985 /nfs/dbraw/zinc/90/79/85/556907985.db2.gz UHZMWAUFEWHHNR-FPOVZHCZSA-N 1 0 449.661 3.596 40 0 IHABRO CC[NH+](CC)CCNc1nc(-c2ccccn2)nc2c1CN(Cc1ccc(F)cc1)CC2 ZINC000072340125 556911912 /nfs/dbraw/zinc/91/19/12/556911912.db2.gz JJKLWTPTARVAKA-UHFFFAOYSA-N 1 0 434.563 3.990 40 0 IHABRO Cc1ccnc(Nc2cc([C@H]3CCCN(C(=O)[C@@H]([NH3+])Cc4ccc(F)cc4)C3)nc(C)n2)c1 ZINC000072355960 556930445 /nfs/dbraw/zinc/93/04/45/556930445.db2.gz WCOYFRJEUBASSA-FPOVZHCZSA-N 1 0 448.546 3.647 40 0 IHABRO COc1ccc(/C=[N+]2\NC(=O)[C@H](NC(=O)c3ccc(Cl)cc3)[C@@H]2c2ccc(C)cc2)cc1 ZINC000409058417 556935354 /nfs/dbraw/zinc/93/53/54/556935354.db2.gz OLVXTTQVOQUABJ-WSBKAMHLSA-O 1 0 448.930 3.673 40 0 IHABRO COc1cccc(/C=[N+]2\NC(=O)[C@@H](NC(=O)c3ccc(C)cc3)[C@H]2c2ccc(Cl)cc2)c1 ZINC000409054891 556938518 /nfs/dbraw/zinc/93/85/18/556938518.db2.gz OINUHRLMCQJULQ-LMOLPZMTSA-O 1 0 448.930 3.673 40 0 IHABRO C[NH+]1CCC(Nc2n[nH]c3nc([C@H]4CCCN4C(=O)Cc4ccc(F)cc4)ccc23)CC1 ZINC000072374524 556948185 /nfs/dbraw/zinc/94/81/85/556948185.db2.gz GDADMPQISJLPDM-OAQYLSRUSA-N 1 0 436.535 3.509 40 0 IHABRO Cc1cc(Nc2cnccn2)cc([C@@H]2CCCN(S(=O)(=O)c3ccc(C)c(F)c3)C2)[nH+]1 ZINC000072374930 556949472 /nfs/dbraw/zinc/94/94/72/556949472.db2.gz AETDKDUESCBIPM-QGZVFWFLSA-N 1 0 441.532 3.939 40 0 IHABRO Cc1noc(C)c1S(=O)(=O)N1CCC[C@H](c2cc(Nc3ccccn3)cc(C)[nH+]2)C1 ZINC000072375028 556950092 /nfs/dbraw/zinc/95/00/92/556950092.db2.gz OGVJVQPPHUYUEF-KRWDZBQOSA-N 1 0 427.530 3.702 40 0 IHABRO Cc1ccc(CS(=O)(=O)N2CCC[C@@H](c3cc(Nc4cnccn4)cc(C)[nH+]3)C2)cc1 ZINC000072375018 556950176 /nfs/dbraw/zinc/95/01/76/556950176.db2.gz QTYVGHDRFYHJEI-HXUWFJFHSA-N 1 0 437.569 3.941 40 0 IHABRO COc1ncc([C@]2(O)CC[C@H]3C[N@H+](Cc4ccc(-c5ccc(F)cc5)o4)C[C@H]32)c(OC)n1 ZINC000072392603 556963718 /nfs/dbraw/zinc/96/37/18/556963718.db2.gz GESTYXPAPZEGHE-LZBHBKQYSA-N 1 0 439.487 3.623 40 0 IHABRO COc1ncc([C@]2(O)CC[C@H]3C[N@H+](Cc4cccc(OC5CCCC5)c4)C[C@H]32)c(OC)n1 ZINC000072392630 556964035 /nfs/dbraw/zinc/96/40/35/556964035.db2.gz OALFEPWWQCBAPU-QRJOEMBSSA-N 1 0 439.556 3.545 40 0 IHABRO COC(=O)c1cc(OC)c(OC)cc1NC(=O)c1ccc(C[N@@H+]2CCC[C@H](C)C2)cc1 ZINC000020112650 556986962 /nfs/dbraw/zinc/98/69/62/556986962.db2.gz WRPRMFZQFVQGTI-INIZCTEOSA-N 1 0 426.513 3.975 40 0 IHABRO CC[NH+](CC)CCN(Cc1cc2cc(C)c(C)cc2[nH]c1=O)C(=S)NCc1ccco1 ZINC000006193300 557148487 /nfs/dbraw/zinc/14/84/87/557148487.db2.gz ITOBRSXBVSMENV-UHFFFAOYSA-N 1 0 440.613 3.956 40 0 IHABRO CCOc1ccc2[nH]c(=O)c(CN(CCC[NH+](C)C)C(=S)NC3CCCCC3)cc2c1 ZINC000006196575 557149099 /nfs/dbraw/zinc/14/90/99/557149099.db2.gz FDKNVOFOFXTCQH-UHFFFAOYSA-N 1 0 444.645 3.888 40 0 IHABRO COc1cccc(-c2ccc3ccc(-n4ccc(C(=O)N5CCC([NH+](C)C)CC5)n4)n3c2)c1 ZINC000096155453 557179653 /nfs/dbraw/zinc/17/96/53/557179653.db2.gz DSRAEASLUNZRBW-UHFFFAOYSA-N 1 0 443.551 3.967 40 0 IHABRO COc1cccc(-c2ccc3ccc(-n4nccc4C(=O)N4CC[C@@H]([NH+](C)C)C4)n3c2)c1 ZINC000096155289 557179849 /nfs/dbraw/zinc/17/98/49/557179849.db2.gz XPMZVBAQCCYBGD-OAQYLSRUSA-N 1 0 429.524 3.577 40 0 IHABRO CCN1CC[C@@]2(C[N@H+](CC(C)C)CC23CCN(C(=O)c2cccc4cccnc42)CC3)C1=O ZINC000096262779 557190261 /nfs/dbraw/zinc/19/02/61/557190261.db2.gz MOMSGDQWSZXQSG-HHHXNRCGSA-N 1 0 448.611 3.667 40 0 IHABRO CC1(C(=O)N2CC[C@]3(CN(Cc4ccccc4)C(=O)O3)C2)CC[NH+](Cc2ccccc2)CC1 ZINC000585261983 557198089 /nfs/dbraw/zinc/19/80/89/557198089.db2.gz FGOAEQFNQBRJDI-HHHXNRCGSA-N 1 0 447.579 3.912 40 0 IHABRO Cc1cnc(Nc2cc(C)nc(CC3CC[NH+](Cc4cnc(N(C)C)nc4)CC3)n2)s1 ZINC000585263479 557203748 /nfs/dbraw/zinc/20/37/48/557203748.db2.gz MMKVYSLHRXYATP-UHFFFAOYSA-N 1 0 438.605 3.604 40 0 IHABRO Cc1cc(Nc2ncc(Cl)s2)nc(C2CCN(C(=O)[C@H]3CCCC[C@@H]3[NH3+])CC2)n1 ZINC000585263596 557204565 /nfs/dbraw/zinc/20/45/65/557204565.db2.gz RLKKEVCBMKTKQM-GJZGRUSLSA-N 1 0 434.997 3.862 40 0 IHABRO Cc1ccc(NS(=O)(=O)c2cc(C(=O)NCCC[NH+]3CCCC3)ccc2C)cc1C ZINC000010112487 557205110 /nfs/dbraw/zinc/20/51/10/557205110.db2.gz HSNFSGQUUHTZFY-UHFFFAOYSA-N 1 0 429.586 3.628 40 0 IHABRO C[NH+](C)[C@H]1CC2(CCN(C(=O)c3ccc(-c4ccc(Cl)cc4)o3)CC2)OC[C@]1(C)O ZINC000585267257 557206272 /nfs/dbraw/zinc/20/62/72/557206272.db2.gz QEZRAPGCIXUHEX-UNMCSNQZSA-N 1 0 432.948 3.676 40 0 IHABRO COCCOc1cc(C[N@@H+]2CCC[C@](O)(COc3ccc(C)cc3)CC2)ccc1OC ZINC000585270172 557214192 /nfs/dbraw/zinc/21/41/92/557214192.db2.gz HOGNUKYWOCMVJA-RUZDIDTESA-N 1 0 429.557 3.825 40 0 IHABRO O[C@H]1CC[N@H+](C[C@@]2(O)CC[C@H](c3ccccc3)CC2)C[C@]1(O)COc1cccc(Cl)c1 ZINC000585284921 557224410 /nfs/dbraw/zinc/22/44/10/557224410.db2.gz AWMSDFXYXIYTPJ-OXCBMLQPSA-N 1 0 445.987 3.605 40 0 IHABRO Cc1cc(OC[C@@]2(O)COCC[N@H+](C[C@@]3(O)CC[C@H](c4ccccc4)CC3)C2)ccc1F ZINC000585286779 557225656 /nfs/dbraw/zinc/22/56/56/557225656.db2.gz IRNKLBIQZWCNDU-DFCKQENNSA-N 1 0 443.559 3.665 40 0 IHABRO COc1cccc(-c2noc(CN(C)C(=O)C3CC[NH+](Cc4ccccc4C)CC3)n2)c1 ZINC000219405633 557242693 /nfs/dbraw/zinc/24/26/93/557242693.db2.gz JFJDWBJCWYVJGT-UHFFFAOYSA-N 1 0 434.540 3.924 40 0 IHABRO NC(=O)c1ccc(-c2cnc(N)nc2[C@H]2CCCC[N@@H+]2CCOc2ccc(F)cc2)cc1 ZINC000072377106 557389028 /nfs/dbraw/zinc/38/90/28/557389028.db2.gz CGJZKAMZDZVNJQ-OAQYLSRUSA-N 1 0 435.503 3.570 40 0 IHABRO C[NH+](C)CCCN1C(=S)N[C@@H](c2ccccn2)[C@H]1c1cc(Br)cs1 ZINC000223211875 557446479 /nfs/dbraw/zinc/44/64/79/557446479.db2.gz WELISPTVCSGYQY-JKSUJKDBSA-N 1 0 425.421 3.830 40 0 IHABRO Cc1cc([C@H]2[C@H](c3ccccn3)NC(=S)N2CCC[NH+](C)C)c(C)n1-c1nccs1 ZINC000223215084 557446913 /nfs/dbraw/zinc/44/69/13/557446913.db2.gz RXJDNEIAYXDVEI-PMACEKPBSA-N 1 0 440.642 3.870 40 0 IHABRO CCOc1ccc(-n2cccc2[C@H]2[C@H](c3ccccn3)NC(=S)N2CC[NH+](C)C)cc1 ZINC000223280131 557455296 /nfs/dbraw/zinc/45/52/96/557455296.db2.gz RLPIIBPRDLKKFZ-GOTSBHOMSA-N 1 0 435.597 3.805 40 0 IHABRO O=C1CCCC[C@]2(C[N@@H+](Cc3ccnc(N4CCCCC4)n3)C[C@H]2c2cccc(F)c2)N1 ZINC000257205263 568667641 /nfs/dbraw/zinc/66/76/41/568667641.db2.gz AYGTTXDAWIBFPB-WIOPSUGQSA-N 1 0 437.563 3.634 40 0 IHABRO O=C(COc1ccc(C[NH+]2CCCC2)cc1)N1CCC[C@H]1c1cccc(-n2ccnc2)n1 ZINC000257213313 568671438 /nfs/dbraw/zinc/67/14/38/568671438.db2.gz CHAPMGALXKBUIE-QHCPKHFHSA-N 1 0 431.540 3.606 40 0 IHABRO COc1cc(C(=O)N2CCC[C@@](C)(c3cc(N)nc(C)n3)C2)ccc1OCc1ccccn1 ZINC000257215614 568672215 /nfs/dbraw/zinc/67/22/15/568672215.db2.gz CQWSRTBIZBHFKA-RUZDIDTESA-N 1 0 447.539 3.544 40 0 IHABRO CN1C(=O)CCCC[C@]12CN(C(=O)c1ccccc1Cn1ccnc1)C[C@H]2c1ccccc1 ZINC000257236778 568682090 /nfs/dbraw/zinc/68/20/90/568682090.db2.gz HDTIRYWDHFLZAI-RPLLCQBOSA-N 1 0 442.563 3.942 40 0 IHABRO CC(C)NC(=O)c1cc([C@H]2CC[C@H](CNC(=O)C[NH+]3CCCC3)CC2)nc2ccccc21 ZINC000257247231 568687330 /nfs/dbraw/zinc/68/73/30/568687330.db2.gz IYBTXPMPHQXEBQ-MXVIHJGJSA-N 1 0 436.600 3.859 40 0 IHABRO Cc1nc([C@H]2CCC[N@H+](Cc3ccccc3Cl)C2)nc(C)c1CC(=O)N1CCOCC1 ZINC000257274794 568699689 /nfs/dbraw/zinc/69/96/89/568699689.db2.gz NMRLYZYYQMVEKO-FQEVSTJZSA-N 1 0 442.991 3.528 40 0 IHABRO Cc1cc(OC[C@]2(CC(=O)N3CCOCC3)CCC[N@H+](Cc3ccc[nH]3)C2)ccc1Cl ZINC000257295646 568709255 /nfs/dbraw/zinc/70/92/55/568709255.db2.gz QZHARVXVKCOANN-DEOSSOPVSA-N 1 0 445.991 3.887 40 0 IHABRO CC(C)(C)OC(=O)N[C@@H]1CC[C@@H](Oc2ccc(F)cc2)[C@H](O)[C@H]1N1CCC(F)(F)CC1 ZINC000257296378 568709540 /nfs/dbraw/zinc/70/95/40/568709540.db2.gz RCOLZPUZAIMRKX-YRXWBPOGSA-N 1 0 444.494 3.721 40 0 IHABRO Cc1cc(Nc2ccc(F)cc2)cc([C@H]2CCCN(S(=O)(=O)c3cn(C)cn3)C2)[nH+]1 ZINC000257300755 568711582 /nfs/dbraw/zinc/71/15/82/568711582.db2.gz RVOWFYPKVBCULH-INIZCTEOSA-N 1 0 429.521 3.575 40 0 IHABRO CC(=O)N1[C@H](Cc2ccccc2)[C@@H]2C[C@@]3(C)[C@H](CCC[C@@H]13)N2C(=O)C[NH+]1CCCCCC1 ZINC000257310269 568715709 /nfs/dbraw/zinc/71/57/09/568715709.db2.gz UEKXVWINVXQXIV-AMVJKZIMSA-N 1 0 437.628 3.864 40 0 IHABRO CC(=O)N(c1ccccc1)[C@H]1COC2(C1)CC[NH+](Cc1ccnc(N3CCCCC3)n1)CC2 ZINC000257326322 568722688 /nfs/dbraw/zinc/72/26/88/568722688.db2.gz WWTVTVWQBRCVHX-XMMPIXPASA-N 1 0 449.599 3.644 40 0 IHABRO COc1ccc(-c2ccc3c([C@@H]4C[N@H+](Cc5ccc(C)s5)CCN4C)nnn3c2)cn1 ZINC000306125004 568763815 /nfs/dbraw/zinc/76/38/15/568763815.db2.gz CEHBTMQCUBMMKP-NRFANRHFSA-N 1 0 434.569 3.659 40 0 IHABRO Cc1cccc(C[N@@H+]2C[C@@H](c3cccnc3)[C@@]3(C2)OCCN(Cc2ccccc2)C3=O)c1 ZINC000306128264 568765126 /nfs/dbraw/zinc/76/51/26/568765126.db2.gz GVRFGIBNRRLICG-AHKZPQOWSA-N 1 0 427.548 3.787 40 0 IHABRO O=C(Nc1cccc(F)c1)c1nnc2n1C[C@@H]1C[N@@H+](Cc3ccc(Cl)cc3)C[C@H]1C2 ZINC000306129496 568765721 /nfs/dbraw/zinc/76/57/21/568765721.db2.gz IFAKMTXMZBOARO-CVEARBPZSA-N 1 0 425.895 3.627 40 0 IHABRO O=C1N(Cc2ccsc2)CCO[C@]12C[N@H+](CCc1ccccc1)C[C@H]2c1cccnc1 ZINC000306131411 568766593 /nfs/dbraw/zinc/76/65/93/568766593.db2.gz KDUFRPLLOXSLFE-ZCYQVOJMSA-N 1 0 433.577 3.583 40 0 IHABRO COc1ccc(C[NH+]2CCC3(CCn4ccnc4[C@@H]3NC(=O)c3cscn3)CC2)cc1 ZINC000306133310 568767774 /nfs/dbraw/zinc/76/77/74/568767774.db2.gz MHZMRUUIVHQQPC-FQEVSTJZSA-N 1 0 437.569 3.505 40 0 IHABRO COc1ccc(C[N@@H+]2C[C@H](c3cccnc3)[C@@]3(C2)OCCN(Cc2ccsc2)C3=O)cc1 ZINC000306134049 568768271 /nfs/dbraw/zinc/76/82/71/568768271.db2.gz NCOCXCUXDLXISR-ILBGXUMGSA-N 1 0 449.576 3.549 40 0 IHABRO Cc1cccc(C[N@@H+]2C[C@H](c3cccnc3)[C@]3(C2)OCCN(Cc2ccsc2)C3=O)c1 ZINC000306137105 568769987 /nfs/dbraw/zinc/76/99/87/568769987.db2.gz QLOMMCQCVOCDBE-NOZRDPDXSA-N 1 0 433.577 3.849 40 0 IHABRO CC(C)n1cnc([C@@H]2C[N@H+](Cc3ccsc3)C[C@]23CCN(Cc2ccncc2)C3=O)c1 ZINC000306139319 568771337 /nfs/dbraw/zinc/77/13/37/568771337.db2.gz SUOHZGZVYLOBHQ-XUZZJYLKSA-N 1 0 435.597 3.939 40 0 IHABRO O=C(Cc1ccco1)N1CCC2(CC1)Oc1ccccc1-c1c2cnn1CC[NH+]1CCCC1 ZINC000306139734 568771350 /nfs/dbraw/zinc/77/13/50/568771350.db2.gz TYVOOYGDIWNQRL-UHFFFAOYSA-N 1 0 446.551 3.692 40 0 IHABRO CC(C)n1cnc([C@@H]2C[N@H+](Cc3ccsc3)C[C@@]23CCN(Cc2cccnc2)C3=O)c1 ZINC000306140797 568771710 /nfs/dbraw/zinc/77/17/10/568771710.db2.gz VEJQGDQBXYEMSN-URXFXBBRSA-N 1 0 435.597 3.939 40 0 IHABRO O=C1N(Cc2ccccc2)CCO[C@]12C[N@H+](Cc1cccc(F)c1)C[C@H]2c1cccnc1 ZINC000306143522 568773039 /nfs/dbraw/zinc/77/30/39/568773039.db2.gz YEPMFWPJJIPTDD-AHWVRZQESA-N 1 0 431.511 3.618 40 0 IHABRO Cc1ccc(C(F)(F)F)cc1Nc1cc(-c2ccccn2)nc(NCCC[NH+](C)C)n1 ZINC000328985651 568808618 /nfs/dbraw/zinc/80/86/18/568808618.db2.gz HTPIBOMGMLCPSQ-UHFFFAOYSA-N 1 0 430.478 3.817 40 0 IHABRO C[NH+](C)CCCNc1nc(Nc2ccccc2OC(F)(F)F)cc(-c2ccccc2)n1 ZINC000328991866 568808658 /nfs/dbraw/zinc/80/86/58/568808658.db2.gz ISOIGDJHDBGQRY-UHFFFAOYSA-N 1 0 431.462 3.993 40 0 IHABRO C[NH+](C)CCNc1nc(Nc2ccc(Cl)c(C(F)(F)F)c2)cc(-c2ccncc2)n1 ZINC000329003905 568809019 /nfs/dbraw/zinc/80/90/19/568809019.db2.gz KPGWWCHPIKCENG-UHFFFAOYSA-N 1 0 436.869 3.772 40 0 IHABRO CCOc1ccccc1N1CCN(C(=O)C2CC[NH+](Cc3ccc(OC)cc3)CC2)CC1 ZINC000006566034 568904676 /nfs/dbraw/zinc/90/46/76/568904676.db2.gz GFAAJROEXOAVHH-UHFFFAOYSA-N 1 0 437.584 3.655 40 0 IHABRO O=C(c1cccs1)N1CCc2nc([C@@H]3CCC[N@H+](C[C@@H]4CC=CCC4)C3)[nH]c(=O)c2C1 ZINC000247958418 569206658 /nfs/dbraw/zinc/20/66/58/569206658.db2.gz WKAOEZGAOOTWFQ-QZTJIDSGSA-N 1 0 438.597 3.978 40 0 IHABRO O=C(C1CC1)N1CCc2cc([C@H](O)C[N@@H+]3CCC[C@@](O)(c4ccc(F)cc4)CC3)ccc21 ZINC000019332950 569226254 /nfs/dbraw/zinc/22/62/54/569226254.db2.gz IWAYUNFKXVQRMW-RSXGOPAZSA-N 1 0 438.543 3.532 40 0 IHABRO COc1cc(C)c(C[N@@H+]2CC[C@@H](c3nc(N(C)C)ncc3-c3cncnc3)C2)c(C)c1C ZINC000019695050 569229473 /nfs/dbraw/zinc/22/94/73/569229473.db2.gz WBTNLGXDLMABHS-LJQANCHMSA-N 1 0 432.572 3.923 40 0 IHABRO Cn1cc2c(n1)[C@@H](C(=O)NCCc1c[nH]c3ccc(F)cc13)C[N@@H+](CCc1ccccc1)C2 ZINC000019701269 569231308 /nfs/dbraw/zinc/23/13/08/569231308.db2.gz LHQSENHJJMFPDB-QHCPKHFHSA-N 1 0 445.542 3.541 40 0 IHABRO COc1ccc(C[N@@H+]2CC[C@@H](c3c4cccnc4sc3C(N)=O)C2)cc1Cn1cccn1 ZINC000019702230 569231821 /nfs/dbraw/zinc/23/18/21/569231821.db2.gz QKEKEPHNPSVQIM-QGZVFWFLSA-N 1 0 447.564 3.638 40 0 IHABRO COc1cc(C)ccc1C[N@@H+]1CC[C@@H](c2c3cccnc3sc2C(=O)N(C)CCO)C1 ZINC000019702561 569232298 /nfs/dbraw/zinc/23/22/98/569232298.db2.gz OLCWTNVTYMHAKB-GOSISDBHSA-N 1 0 439.581 3.667 40 0 IHABRO CNc1cc(C2CC[NH+](Cc3c(C)cc(OC)c(C)c3C)CC2)nc(CN(C)C(C)=O)n1 ZINC000019710085 569234918 /nfs/dbraw/zinc/23/49/18/569234918.db2.gz MUENJXTWSSIULQ-UHFFFAOYSA-N 1 0 439.604 3.810 40 0 IHABRO Cc1cccc(C[N@H+]2CCC[C@H](c3nc(N(C)C)ncc3-c3ccc(C(N)=O)cc3)C2)c1 ZINC000019694550 569326577 /nfs/dbraw/zinc/32/65/77/569326577.db2.gz FOZFHVPTFHPZKW-QFIPXVFZSA-N 1 0 429.568 3.997 40 0 IHABRO CC(C)(C)OC(=O)N[C@]1(C[NH3+])[C@H](c2ccc(Cl)cc2)[C@@H]1S(=O)(=O)c1ccccc1 ZINC000218633854 569458940 /nfs/dbraw/zinc/45/89/40/569458940.db2.gz OFWVXHUKENCCBU-LVCYWYKZSA-N 1 0 436.961 3.502 40 0 IHABRO CC1(C)[C@H](Cc2cc(CN3CCN(c4ccccc4)CC3)on2)C[C@@H]1[NH2+]C1CCOCC1 ZINC000067890181 291365935 /nfs/dbraw/zinc/36/59/35/291365935.db2.gz FIGPATBLNCSUHJ-NLFFAJNJSA-N 1 0 438.616 3.723 40 0 biogenic,in-vitro IHABRO O[C@H]1CC[C@@H](Cc2cc(COc3ccccc3)on2)O[C@@H]1C[NH+](CC1CC1)CC1CC1 ZINC000077262354 291377191 /nfs/dbraw/zinc/37/71/91/291377191.db2.gz UYBZPLOFDRUEAT-ZKMPZPQNSA-N 1 0 426.557 3.827 40 0 biogenic,in-vitro IHABRO COc1ccc2c(c1)CN(C(C)=O)C[C@@H]([C@H]1CCC[N@H+](Cc3cccc(OC)c3F)C1)O2 ZINC000012235434 525537098 /nfs/dbraw/zinc/53/70/98/525537098.db2.gz FKJBRMVKNDEVTA-UUOWRZLLSA-N 1 0 442.531 3.865 40 0 IHABRO Cc1ccc2cc(CN(CC[NH+]3CCCC3)C(=O)NCc3ccccc3)c(=O)[nH]c2c1C ZINC000012704550 526229510 /nfs/dbraw/zinc/22/95/10/526229510.db2.gz VJHSJTJRABTSDY-UHFFFAOYSA-N 1 0 432.568 3.953 40 0 IHABRO O=C(C[NH+]1CCC(c2cccc(Cc3ccc(C(F)(F)F)cc3)n2)CC1)N1CCOCC1 ZINC000072348744 526730757 /nfs/dbraw/zinc/73/07/57/526730757.db2.gz GJVDVZUCGRSGPA-UHFFFAOYSA-N 1 0 447.501 3.729 40 0 IHABRO COC(=O)c1cc(OC)c(OC)cc1NC(=O)C1CC[NH+](Cc2ccccc2Cl)CC1 ZINC000039765958 556437013 /nfs/dbraw/zinc/43/70/13/556437013.db2.gz DJUAACYZNDXRHE-UHFFFAOYSA-N 1 0 446.931 3.995 40 0 IHABRO CC[NH+]1CCN(c2ccc(NC(=S)NC(=O)c3cccc(OCC(C)C)c3)cc2)CC1 ZINC000032125243 556534576 /nfs/dbraw/zinc/53/45/76/556534576.db2.gz JIARQFRHPZKCJB-UHFFFAOYSA-N 1 0 440.613 3.990 40 0 IHABRO C[C@@H]1CC[C@H]2[C@H](C)[C@H]3CC[C@]4(O)[C@@H](C[C@H]5[C@@H]4C[C@@H](O)[C@H]4C[C@@H](O)CC[C@]54C)[C@@H]3C[N@@H+]2C1 ZINC000070707827 556601082 /nfs/dbraw/zinc/60/10/82/556601082.db2.gz NQGYOUYEGZOZBN-URHVSPHNSA-N 1 0 431.661 3.678 40 0 IHABRO O=C(NCc1cccc(CN2CCOCC2)c1)[C@@H]1CCC[N@@H+](Cc2ccccc2Cl)C1 ZINC000038830767 556621748 /nfs/dbraw/zinc/62/17/48/556621748.db2.gz KNSLKCBBEQHCJD-HSZRJFAPSA-N 1 0 442.003 3.701 40 0 IHABRO Cc1c(NC(=O)[C@H]2CCC[N@H+](Cc3ccccc3Cl)C2)c(=O)n(-c2ccccc2)n1C ZINC000038850133 556624464 /nfs/dbraw/zinc/62/44/64/556624464.db2.gz LWAXTEGMRDHXLD-IBGZPJMESA-N 1 0 438.959 3.989 40 0 IHABRO COc1cc(CNC(=O)C2CC[NH+](Cc3cccc(Cl)c3)CC2)cc(OC)c1OC ZINC000044917573 556681905 /nfs/dbraw/zinc/68/19/05/556681905.db2.gz WHFHJDAZMROTBH-UHFFFAOYSA-N 1 0 432.948 3.894 40 0 IHABRO CC(=O)N1CCCc2cc([C@@H](O)C[NH+]3CCN(c4cccc(C(F)(F)F)c4)CC3)ccc21 ZINC000019017796 556692482 /nfs/dbraw/zinc/69/24/82/556692482.db2.gz BFYFUCIXTTYJIJ-QHCPKHFHSA-N 1 0 447.501 3.860 40 0 IHABRO CC(=O)Nc1ccc(C[NH+]2CCC(c3cc(N(C)C)nc(-c4ccncc4)n3)CC2)cc1 ZINC000019022443 556694260 /nfs/dbraw/zinc/69/42/60/556694260.db2.gz ZGFHYYGLBCBQAK-UHFFFAOYSA-N 1 0 430.556 3.943 40 0 IHABRO COc1ccccc1CNC(=O)C[N@@H+]1CCC[C@@](COc2ccc(C)cc2)(OC)CC1 ZINC000257237401 556709990 /nfs/dbraw/zinc/70/99/90/556709990.db2.gz HGGWGNYWOPFNMT-RUZDIDTESA-N 1 0 426.557 3.570 40 0 IHABRO CC(C)(Cc1ccccc1)NC(=O)C[N@@H+]1CCC[C@@](O)(COc2ccccc2F)CC1 ZINC000257235989 556710064 /nfs/dbraw/zinc/71/00/64/556710064.db2.gz HAJWFGGZKLZGBC-VWLOTQADSA-N 1 0 428.548 3.559 40 0 IHABRO Cc1ccc(C[N@@H+]2CCC[C@@H]2c2c(-c3ccnc(N4CCCC4)n3)cnn2CCO)cc1C ZINC000019213973 556711082 /nfs/dbraw/zinc/71/10/82/556711082.db2.gz TYVZSVMCQIQEAD-XMMPIXPASA-N 1 0 446.599 3.887 40 0 IHABRO Cc1ccc(C[N@@H+]2CCC[C@@H]2c2nn(CCO)cc2-c2ccnc(N3CCCC3)n2)cc1C ZINC000019213968 556711129 /nfs/dbraw/zinc/71/11/29/556711129.db2.gz BDYJRWCIUSHVKJ-XMMPIXPASA-N 1 0 446.599 3.887 40 0 IHABRO Cc1ccc(C(=O)N2CCc3nc([C@@H]4CCC[N@@H+]4C4CCCCC4)[nH]c(=O)c3C2)s1 ZINC000019217027 556712444 /nfs/dbraw/zinc/71/24/44/556712444.db2.gz LBGHUHADMHABPQ-IBGZPJMESA-N 1 0 426.586 3.808 40 0 IHABRO Cc1ccc2c(c1)[C@H](O)CC1(CC[NH+](C[C@@H](O)c3ccc4c(c3)OCCCO4)CC1)O2 ZINC000019219287 556713695 /nfs/dbraw/zinc/71/36/95/556713695.db2.gz CDRIOIPMAHWFRW-NHCUHLMSSA-N 1 0 425.525 3.540 40 0 IHABRO O=C(CC1CCCCC1)NC[C@@]1(c2ccccc2)CC[C@H](O)[C@@H]([NH+]2CCC(O)CC2)CC1 ZINC000257284174 556715259 /nfs/dbraw/zinc/71/52/59/556715259.db2.gz PBMUZXIUICIRAU-KLJDGLGGSA-N 1 0 442.644 3.771 40 0 IHABRO COc1ccccc1NC(=S)N(CC[NH+](C)C)Cc1cc2ccc(C)c(C)c2[nH]c1=O ZINC000000880626 556732294 /nfs/dbraw/zinc/73/22/94/556732294.db2.gz KUEJYUNBDNTATJ-UHFFFAOYSA-N 1 0 438.597 3.914 40 0 IHABRO O=C(Nc1ccc([C@H](O)C[NH+]2CCC3(CC2)C[C@@H](O)c2cc(F)ccc2O3)cc1)C1CC1 ZINC000019332381 556737639 /nfs/dbraw/zinc/73/76/39/556737639.db2.gz NIEKFWQFORBKII-FGZHOGPDSA-N 1 0 440.515 3.558 40 0 IHABRO O=C(CN1CCC(O)(C[N@@H+]2CCCC[C@H]2c2cccnc2)CC1)c1ccc2c(c1)CCC2 ZINC000019338381 556739265 /nfs/dbraw/zinc/73/92/65/556739265.db2.gz BASPTFNXDNLBNY-VWLOTQADSA-N 1 0 433.596 3.807 40 0 IHABRO O[C@H](C[NH+]1CCC2(CC1)C[C@H](O)c1cc(Cl)ccc1O2)c1ccc2c(c1)OCCCO2 ZINC000019345576 556742616 /nfs/dbraw/zinc/74/26/16/556742616.db2.gz LVSJIPRAZOCYOB-VQTJNVASSA-N 1 0 445.943 3.885 40 0 IHABRO O=C(NCc1ccncc1)c1cc([C@@H]2CCC[N@H+](Cc3ccc4ncccc4c3)C2)no1 ZINC000019347031 556742828 /nfs/dbraw/zinc/74/28/28/556742828.db2.gz NNYPNCUSZZBVMX-OAQYLSRUSA-N 1 0 427.508 3.927 40 0 IHABRO O=C(NCCc1ccccn1)[C@@H]1C[N@@H+](Cc2ccccc2)C[C@H]1C(=O)c1ccc(F)cc1 ZINC000019372567 556748984 /nfs/dbraw/zinc/74/89/84/556748984.db2.gz AGPBIGIMPMWEBN-DNQXCXABSA-N 1 0 431.511 3.511 40 0 IHABRO CC(C)[NH+]1CCC(C(=O)N2CCCC[C@H]2c2nc(N(C)C)ncc2-c2ccncc2)CC1 ZINC000019447779 556756734 /nfs/dbraw/zinc/75/67/34/556756734.db2.gz UQYZGWMHEWVDMH-QFIPXVFZSA-N 1 0 436.604 3.779 40 0 IHABRO CC(C)c1ncc(C[NH2+][C@@H](Cc2cc(=O)[nH]c(-c3ccccn3)n2)c2ccccc2)cn1 ZINC000019454134 556764669 /nfs/dbraw/zinc/76/46/69/556764669.db2.gz ZGQRDBDFJLWDSY-QFIPXVFZSA-N 1 0 426.524 3.819 40 0 IHABRO C[C@H]1Cc2cc(C[N@@H+]3CCC[C@@](Cc4ccccc4-c4cncnc4)(C(N)=O)C3)ccc2O1 ZINC000019498190 556770600 /nfs/dbraw/zinc/77/06/00/556770600.db2.gz SVTOYUQVPXKJDV-PPHZAIPVSA-N 1 0 442.563 3.777 40 0 IHABRO CCc1ncc(C[N@@H+]2CCC[C@@](Cc3ccccc3-c3cccnc3)(C(=O)NC)C2)cn1 ZINC000019523373 556780808 /nfs/dbraw/zinc/78/08/08/556780808.db2.gz ASBXTLYNTKVWIP-SANMLTNESA-N 1 0 429.568 3.672 40 0 IHABRO CCCc1ncc(CN2CCC([C@H]3C[C@H](C(=O)Nc4ccc(F)cc4)C[N@@H+]3C)CC2)cn1 ZINC000019525737 556783573 /nfs/dbraw/zinc/78/35/73/556783573.db2.gz HNRAOESWOAWKRT-NZQKXSOJSA-N 1 0 439.579 3.739 40 0 IHABRO CNC(=O)[C@@]1(Cc2ccc(-c3ccc(OC)cc3)cc2)CCC[N@H+](Cc2cnn(C)c2C)C1 ZINC000019553599 556797187 /nfs/dbraw/zinc/79/71/87/556797187.db2.gz JCAWNJWNSBCRLR-HHHXNRCGSA-N 1 0 446.595 3.975 40 0 IHABRO COc1ccc(C[N@@H+]2CCc3nc([C@@H]4CCCN4C(=O)[C@H]4CC=CCC4)[nH]c(=O)c3C2)cc1 ZINC000019555502 556798413 /nfs/dbraw/zinc/79/84/13/556798413.db2.gz BNQWYXJCFUPZJG-CVDCTZTESA-N 1 0 448.567 3.769 40 0 IHABRO COc1ccc(CC(=O)N2C[C@@H]3CCCC[N@H+](Cc4cccc(F)c4)[C@@H]3C2)cc1OC ZINC000019560556 556802101 /nfs/dbraw/zinc/80/21/01/556802101.db2.gz GBGZAJYXVMQPNC-RBBKRZOGSA-N 1 0 426.532 3.899 40 0 IHABRO Cc1cc(C)n(Cc2ccc(C(=O)Nc3nnc(CC[NH+]4CCC(C)CC4)s3)cc2)n1 ZINC000019574451 556814468 /nfs/dbraw/zinc/81/44/68/556814468.db2.gz MZAPQFPJDHWWKH-UHFFFAOYSA-N 1 0 438.601 3.926 40 0 IHABRO COc1ccc2c(c1)c([C@H](O)C[NH+]1CCC3(CC1)C[C@H](O)c1ccccc1O3)c(C)n2C ZINC000019581546 556819707 /nfs/dbraw/zinc/81/97/07/556819707.db2.gz LWWKYMNXUATLNO-XZOQPEGZSA-N 1 0 436.552 3.879 40 0 IHABRO COc1ccccc1C(=O)N1CCC([C@H]2C[C@H](C(=O)Nc3ccc(F)cc3)C[N@@H+]2C)CC1 ZINC000019587601 556823716 /nfs/dbraw/zinc/82/37/16/556823716.db2.gz QBFQERIOPRLFFW-PGRDOPGGSA-N 1 0 439.531 3.646 40 0 IHABRO COc1cccc(C[N@@H+]2CCN(C)C(=O)[C@H](Cc3ccc(-c4cccnc4)cc3)C2)c1OC ZINC000019589458 556824281 /nfs/dbraw/zinc/82/42/81/556824281.db2.gz KLTRNNFBJJEBSJ-XMMPIXPASA-N 1 0 445.563 3.899 40 0 IHABRO CNC(=O)[C@]1(Cc2ccc(-c3ccc(OC)cc3)cc2)CCC[N@H+](Cc2cnn(C)c2)C1 ZINC000019591355 556826463 /nfs/dbraw/zinc/82/64/63/556826463.db2.gz OLNRIIRBVUHAOV-SANMLTNESA-N 1 0 432.568 3.667 40 0 IHABRO C[C@H]1CCCC[N@@H+]1CC(=O)N1CCC(c2nc(N(C)C)ncc2-c2ccccc2F)CC1 ZINC000019695115 556851311 /nfs/dbraw/zinc/85/13/11/556851311.db2.gz TXEHWZVMANXQKV-SFHVURJKSA-N 1 0 439.579 3.929 40 0 IHABRO COc1cccc(CN2CC=CC[C@H](C3CC[NH+](Cc4cccnc4N(C)C)CC3)C2=O)c1 ZINC000019698493 556856631 /nfs/dbraw/zinc/85/66/31/556856631.db2.gz IVXIPCQOXBTKHL-RUZDIDTESA-N 1 0 448.611 3.973 40 0 IHABRO CN(C)c1ncc(C[NH+]2CCC([C@@H]3CCCCN3C(=O)Cc3ccccc3F)CC2)cn1 ZINC000019746560 556892272 /nfs/dbraw/zinc/89/22/72/556892272.db2.gz UNOCXPMFFMYWPV-QHCPKHFHSA-N 1 0 439.579 3.518 40 0 IHABRO COc1ccc(NC(=O)c2cnc(C)nc2CC2CC[NH+](Cc3ccncc3)CC2)cc1 ZINC000019759149 556902929 /nfs/dbraw/zinc/90/29/29/556902929.db2.gz PKQGCDYHHHXORN-UHFFFAOYSA-N 1 0 431.540 3.896 40 0 IHABRO CN(C)C(=O)c1cc([C@@H]2CC[N@H+](CC(=O)N3CCCc4ccccc43)C2)nc2ccccc21 ZINC000019760966 556904341 /nfs/dbraw/zinc/90/43/41/556904341.db2.gz YSLVWIZHYFNKMY-HXUWFJFHSA-N 1 0 442.563 3.705 40 0 IHABRO O=C(C[NH+]1CCCCC1)N1CC[C@@H](c2cc(C(=O)Nc3nccs3)c3ccccc3n2)C1 ZINC000019761358 556904784 /nfs/dbraw/zinc/90/47/84/556904784.db2.gz KYXAZVSMXYBOLJ-QGZVFWFLSA-N 1 0 449.580 3.745 40 0 IHABRO CC(C)c1ncc(C[N@@H+]2CC[C@@H](c3cc(C(=O)N4CCOCC4)c4ccccc4n3)C2)cn1 ZINC000019761902 556905624 /nfs/dbraw/zinc/90/56/24/556905624.db2.gz BQPHPTPERUYUHA-HXUWFJFHSA-N 1 0 445.567 3.610 40 0 IHABRO CNc1ncccc1C[NH+]1CCC(c2ncc(C(=O)Nc3ccc(OC)cc3)c(C)n2)CC1 ZINC000019763841 556908496 /nfs/dbraw/zinc/90/84/96/556908496.db2.gz VQWASABXPAQBGP-UHFFFAOYSA-N 1 0 446.555 3.862 40 0 IHABRO Cc1nc([C@@H]2CCCCN2C(=O)C[NH+]2CCCCC2)ncc1C(=O)Nc1ccc(F)cc1 ZINC000019765099 556909731 /nfs/dbraw/zinc/90/97/31/556909731.db2.gz LKVHEXOYCWMUAO-NRFANRHFSA-N 1 0 439.535 3.716 40 0 IHABRO CCS(=O)(=O)N1CCCC[C@@H]1c1nnc(C2CC[NH+](Cc3ccc(C)c(C)c3)CC2)o1 ZINC000072344913 556916061 /nfs/dbraw/zinc/91/60/61/556916061.db2.gz HZVJFEMQPYXWAZ-OAQYLSRUSA-N 1 0 446.617 3.943 40 0 IHABRO Cc1nc2cc([C@H]3CCC[N@@H+]3C3CCOCC3)nn2c(C)c1CCC(=O)NC1CCCC1 ZINC000072351294 556921005 /nfs/dbraw/zinc/92/10/05/556921005.db2.gz APEYNQFPQDZSCX-HSZRJFAPSA-N 1 0 439.604 3.653 40 0 IHABRO CCn1cc(C[N@@H+]2CCC[C@@H](c3cc(-c4ccc(C(=O)NC)nc4)cc(C)n3)C2)c(C)n1 ZINC000072353684 556927693 /nfs/dbraw/zinc/92/76/93/556927693.db2.gz SBIMAOQKEDNGIV-HXUWFJFHSA-N 1 0 432.572 3.716 40 0 IHABRO COc1ccc([C@H]2[C@H](NC(=O)c3cccc(C)c3)C(=O)N/[N+]2=C\c2ccc(Cl)cc2)cc1 ZINC000409056317 556934220 /nfs/dbraw/zinc/93/42/20/556934220.db2.gz CNYUGAOHTYKHHS-WAUWHALJSA-O 1 0 448.930 3.673 40 0 IHABRO CCOc1ccc(/C=[N+]2\NC(=O)[C@@H](NC(=O)c3ccc(C)cc3)[C@@H]2c2ccc(C)cc2)cc1 ZINC000409058184 556935171 /nfs/dbraw/zinc/93/51/71/556935171.db2.gz IWPDYVMYIKRHKS-JLUQKLKGSA-O 1 0 442.539 3.718 40 0 IHABRO COc1ccccc1/C=[N+]1\NC(=O)[C@@H](NC(=O)c2ccc(Cl)cc2)[C@H]1c1ccc(C)cc1 ZINC000409060111 556937248 /nfs/dbraw/zinc/93/72/48/556937248.db2.gz SUIIFLVMNUDLKM-LMOLPZMTSA-O 1 0 448.930 3.673 40 0 IHABRO Cc1ccc(C(=O)N[C@@H]2C(=O)N/[N+](=C\c3ccc(Cl)cc3)[C@@H]2c2ccc(C)cc2)cc1 ZINC000409055817 556939092 /nfs/dbraw/zinc/93/90/92/556939092.db2.gz FFUKPRHISPWVGE-LMOLPZMTSA-O 1 0 432.931 3.973 40 0 IHABRO Cc1noc(C)c1CCNC(=O)C1(Cc2cccc([C@H]3CCC[N@@H+](C)C3)c2)CCOCC1 ZINC000072372220 556941900 /nfs/dbraw/zinc/94/19/00/556941900.db2.gz RRSZPKAUSAUBDO-QHCPKHFHSA-N 1 0 439.600 3.799 40 0 IHABRO Cc1ccc([C@H]2[C@@H](NC(=O)c3cccc(C)c3)C(=O)N/[N+]2=C\c2ccc(Cl)cc2)cc1 ZINC000409075238 556943515 /nfs/dbraw/zinc/94/35/15/556943515.db2.gz XTMIBTNOFMFEPB-WSBKAMHLSA-O 1 0 432.931 3.973 40 0 IHABRO Cc1ccc([C@@H](CNc2cc(Cn3ncc4ccccc4c3=O)nc(C)n2)[NH+](C)C)cc1 ZINC000072373242 556945787 /nfs/dbraw/zinc/94/57/87/556945787.db2.gz QJKJXXWUYLPTPL-HSZRJFAPSA-N 1 0 428.540 3.566 40 0 IHABRO COc1cc2c(cc1C[N@@H+]1CCC[C@H](c3ccc4c(NC(C)C)n[nH]c4n3)C1)OCCO2 ZINC000072374480 556948093 /nfs/dbraw/zinc/94/80/93/556948093.db2.gz RJDHJOVIWJUYAP-INIZCTEOSA-N 1 0 437.544 3.938 40 0 IHABRO Nc1ncc(-c2cccc(C(F)(F)F)c2)c([C@@H]2CCCCN2C(=O)C[NH+]2CCCC2)n1 ZINC000072377099 556955757 /nfs/dbraw/zinc/95/57/57/556955757.db2.gz ATOAKSXYYHSQPV-SFHVURJKSA-N 1 0 433.478 3.894 40 0 IHABRO COc1cc(-c2cnc(NC3CC[NH+](C(C)C)CC3)nc2-c2cccs2)nc(OC)n1 ZINC000072396897 556969675 /nfs/dbraw/zinc/96/96/75/556969675.db2.gz KFBTYNPEOVVOIW-UHFFFAOYSA-N 1 0 440.573 3.964 40 0 IHABRO COc1ccc(C[NH+]2CCC([C@H](NC(=O)c3ccccn3)c3ccccn3)CC2)cc1OC ZINC000072398546 556970018 /nfs/dbraw/zinc/97/00/18/556970018.db2.gz ZGZQOUKNKVFHNU-VWLOTQADSA-N 1 0 446.551 3.877 40 0 IHABRO Cc1cc(C[N@@H+]2CCc3nc(N4CCC[C@@H](C)C4)[nH]c(=O)c3C2)c(C)n1C[C@@H]1CCCO1 ZINC000257240757 556986676 /nfs/dbraw/zinc/98/66/76/556986676.db2.gz HVBOCUMJMIUQOW-UTKZUKDTSA-N 1 0 439.604 3.574 40 0 IHABRO COc1ccc(-n2ccc(-c3cc(C(=O)N4CC[C@@H]([NH+](C)C)C4)c4ccccn34)n2)cc1 ZINC000096154803 557178771 /nfs/dbraw/zinc/17/87/71/557178771.db2.gz CFEBKOGDCOHRTH-LJQANCHMSA-N 1 0 429.524 3.577 40 0 IHABRO CC(C)N1CC[N@H+](CC2CC2)C[C@@H]1c1nnc2ccc(C(=O)Nc3ccccc3F)cn21 ZINC000096156811 557182218 /nfs/dbraw/zinc/18/22/18/557182218.db2.gz OQOUSAQNNBQXRQ-OAQYLSRUSA-N 1 0 436.535 3.598 40 0 IHABRO O=C(c1ccc(C(F)(F)F)cc1)N1CCC2(CC1)COCC[N@H+](Cc1cccnc1)C2 ZINC000096239897 557185658 /nfs/dbraw/zinc/18/56/58/557185658.db2.gz USKKVZIIMAOYEO-UHFFFAOYSA-N 1 0 433.474 3.855 40 0 IHABRO C[NH+](C)CCNC(=O)C[C@@H]1CC2(CCN(C(=O)c3ccc(F)cc3)CC2)c2ccccc21 ZINC000096242215 557185912 /nfs/dbraw/zinc/18/59/12/557185912.db2.gz LETDGWQRFAHJDD-HXUWFJFHSA-N 1 0 437.559 3.555 40 0 IHABRO O=C(NCCC[NH+]1CCCCC1)c1ccc([C@H]2SCC(=O)N2Cc2ccco2)cc1 ZINC000010278965 557212640 /nfs/dbraw/zinc/21/26/40/557212640.db2.gz HPCZTPLCEUHLNP-HSZRJFAPSA-N 1 0 427.570 3.660 40 0 IHABRO COCCOc1cc(C[NH+]2CCC(O)(COc3ccc(C)cc3C)CC2)ccc1OC ZINC000585271400 557214730 /nfs/dbraw/zinc/21/47/30/557214730.db2.gz XSTRLDZFVFCPFO-UHFFFAOYSA-N 1 0 429.557 3.743 40 0 IHABRO Cc1cc(C)nc(Nc2cc(C)[nH+]c([C@@H]3CCCN(C(=O)/C=C/c4ccnn4C)C3)c2)n1 ZINC000585293143 557231247 /nfs/dbraw/zinc/23/12/47/557231247.db2.gz YFRSXKLQXSLICW-IHHMQQGQSA-N 1 0 431.544 3.693 40 0 IHABRO COc1ccccc1[C@@H](c1nnnn1CCc1ccccc1)N1CC[NH+](C2CCCC2)CC1 ZINC000022929930 557274246 /nfs/dbraw/zinc/27/42/46/557274246.db2.gz NNSGPIQMVXEMJN-VWLOTQADSA-N 1 0 446.599 3.574 40 0 IHABRO COc1cccc(-c2noc(CN(C)C(=O)[C@H]3CCC[N@H+](Cc4ccc(F)cc4)C3)n2)c1 ZINC000222601191 557359506 /nfs/dbraw/zinc/35/95/06/557359506.db2.gz OMLSKLOTSAEMOG-IBGZPJMESA-N 1 0 438.503 3.755 40 0 IHABRO CCc1ccc(OCC(=O)Nc2ccc(N3CC[NH+](C)CC3)cc2)c(Br)c1 ZINC000111894512 557368785 /nfs/dbraw/zinc/36/87/85/557368785.db2.gz QMHBYWSIZCOHCR-UHFFFAOYSA-N 1 0 432.362 3.781 40 0 IHABRO C[C@@H]1CC[C@@H]2[N@H+](C1)C[C@H]1[C@@H]3C[C@@H]4[C@@H](CC(=O)[C@H]5C[C@@H](O)CC[C@]45C)[C@@H]3CC[C@@H]1[C@]2(C)O ZINC000100230628 557376376 /nfs/dbraw/zinc/37/63/76/557376376.db2.gz IQDIERHFZVCNRZ-FLYZOPFCSA-N 1 0 429.645 3.886 40 0 IHABRO COc1ccc(C(=O)N/C(=C\c2cccs2)C(=O)NCCC[NH+]2CCCCC2)cc1 ZINC000224141071 557565870 /nfs/dbraw/zinc/56/58/70/557565870.db2.gz GYCVVXCSGYNAKS-FXBPSFAMSA-N 1 0 427.570 3.520 40 0 IHABRO CCN(c1ccc(C(=O)NCCC[N@@H+]2CCC[C@@H](C)C2)cc1)S(=O)(=O)c1ccccc1 ZINC000224366313 557598617 /nfs/dbraw/zinc/59/86/17/557598617.db2.gz UKGDHCBPYURRCN-HXUWFJFHSA-N 1 0 443.613 3.754 40 0 IHABRO CCCn1c2ccc(S(=O)(=O)NCc3ccc(C[NH+]4CCCC4)cc3)cc2sc1=O ZINC000224520826 557616035 /nfs/dbraw/zinc/61/60/35/557616035.db2.gz KAVGQTRCEKNWME-UHFFFAOYSA-N 1 0 445.610 3.547 40 0 IHABRO CSc1ccc(S(=O)(=O)NCc2ccc(C[NH+]3CCCCC3)cc2)cc1NC(C)=O ZINC000224539063 557618343 /nfs/dbraw/zinc/61/83/43/557618343.db2.gz FUVAIZWVWCBBGV-UHFFFAOYSA-N 1 0 447.626 3.831 40 0 IHABRO CC[C@H](C(=O)NCc1ccccc1C[NH+]1CCCCC1)N(c1ccccc1)S(C)(=O)=O ZINC000224832487 557656642 /nfs/dbraw/zinc/65/66/42/557656642.db2.gz NDYCJFCHHFSWIG-HSZRJFAPSA-N 1 0 443.613 3.534 40 0 IHABRO Cc1ccc(N2CC[NH+](C[C@H]3C(=O)O[C@@H]4CC5=CCC[C@@H](C)[C@@]5(C)[C@H](O)[C@@H]43)CC2)cc1C ZINC000061997551 557829970 /nfs/dbraw/zinc/82/99/70/557829970.db2.gz ZZSQDHGSNRGFRY-FJKKEWJSSA-N 1 0 438.612 3.710 40 0 IHABRO Cc1ccc(N2CC[NH+](C[C@H]3C(=O)O[C@@H]4CC5=CCC[C@H](C)[C@@]5(C)[C@H](O)[C@@H]43)CC2)c(C)c1 ZINC000061997567 557829998 /nfs/dbraw/zinc/82/99/98/557829998.db2.gz SVKLPRDZURGQKV-QMZMJUJGSA-N 1 0 438.612 3.710 40 0 IHABRO CCOc1ccc(CC(=O)N2CCCC[C@H]2c2nc3c(c(=O)[nH]2)CC[N@@H+](C(C)C)C3)cc1 ZINC000019532996 568613131 /nfs/dbraw/zinc/61/31/31/568613131.db2.gz KVPTWYSLHYPCAG-QFIPXVFZSA-N 1 0 438.572 3.644 40 0 IHABRO C[N@H+](Cc1ccc(F)cc1)[C@@H]1[C@@H](O)[C@H](Oc2ccc(F)cc2)C[C@H]1NC(=O)OC(C)(C)C ZINC000585262275 568616228 /nfs/dbraw/zinc/61/62/28/568616228.db2.gz QCNNEHQQIMQVSG-CZYKHXBRSA-N 1 0 448.510 3.871 40 0 IHABRO c1cc2c(C[C@H]3COCC[N@@H+](Cc4ccccc4OCc4cccnc4)C3)nccn2c1 ZINC000257220973 568675004 /nfs/dbraw/zinc/67/50/04/568675004.db2.gz DNAQTAZDHKOTOO-JOCHJYFZSA-N 1 0 428.536 3.999 40 0 IHABRO COc1ccc(Nc2cc(C)[nH+]c([C@H]3CCN(C(=O)CCn4nc(C)nc4C)C3)c2)cc1 ZINC000257229601 568678785 /nfs/dbraw/zinc/67/87/85/568678785.db2.gz FYSJLDWFRYPORO-IBGZPJMESA-N 1 0 434.544 3.757 40 0 IHABRO COc1ccc(NC(=O)CN2CCC(c3cc(Nc4cnccn4)cc(C)[nH+]3)CC2)cc1 ZINC000257231052 568679418 /nfs/dbraw/zinc/67/94/18/568679418.db2.gz GEZQGKROLNLVCM-UHFFFAOYSA-N 1 0 432.528 3.750 40 0 IHABRO COc1cccc(Nc2cc(C)[nH+]c([C@H]3CCN(C(=O)Cn4nnc5ccccc54)C3)c2)c1 ZINC000257273450 568699131 /nfs/dbraw/zinc/69/91/31/568699131.db2.gz NGPXHFTVOPAORM-SFHVURJKSA-N 1 0 442.523 3.903 40 0 IHABRO Cc1cccc(Nc2cc(C)[nH+]c(C3CCN(CC(=O)NCc4ccccn4)CC3)c2)n1 ZINC000257299765 568711072 /nfs/dbraw/zinc/71/10/72/568711072.db2.gz RRNHWNXRPUGMHH-UHFFFAOYSA-N 1 0 430.556 3.728 40 0 IHABRO COc1cccc(Nc2cc(C)[nH+]c([C@H]3CCCN(CC(=O)Nc4nonc4C)C3)c2)c1 ZINC000257343654 568730157 /nfs/dbraw/zinc/73/01/57/568730157.db2.gz ZTWYRKIOZWUGSB-KRWDZBQOSA-N 1 0 436.516 3.652 40 0 IHABRO CC(C)n1cnc([C@H]2C[N@H+](Cc3cccs3)C[C@@]23CCN(Cc2ccncc2)C3=O)c1 ZINC000306123137 568762532 /nfs/dbraw/zinc/76/25/32/568762532.db2.gz AFNOWIHCNVJUDF-QPPBQGQZSA-N 1 0 435.597 3.939 40 0 IHABRO Cc1nc(CN2CC[C@@]3(C[N@@H+](Cc4ccoc4)C[C@H]3c3cn(C(C)C)cn3)C2=O)cs1 ZINC000306124985 568763593 /nfs/dbraw/zinc/76/35/93/568763593.db2.gz CDUQUZQRBVISDK-REWPJTCUSA-N 1 0 439.585 3.840 40 0 IHABRO COCCN1CC[C@@]2(C[N@H+](Cc3ccc(Cl)cc3)C[C@H]2c2cn(C(C)C)cn2)C1=O ZINC000306125219 568763798 /nfs/dbraw/zinc/76/37/98/568763798.db2.gz CJQSKGUPFAVBAU-REWPJTCUSA-N 1 0 430.980 3.582 40 0 IHABRO Cc1cccc(C[N@H+]2C[C@@H](c3cn(C(C)C)cn3)[C@@]3(CCN(Cc4ccncc4)C3=O)C2)n1 ZINC000306128255 568765166 /nfs/dbraw/zinc/76/51/66/568765166.db2.gz GVLOYIYSYUYNKW-JYFHCDHNSA-N 1 0 444.583 3.581 40 0 IHABRO O=C1N(Cc2ccsc2)CCO[C@]12C[N@H+](Cc1ccsc1)C[C@@H]2c1cccnc1 ZINC000306128468 568765209 /nfs/dbraw/zinc/76/52/09/568765209.db2.gz HAZXZJMYRAXVRQ-IRLDBZIGSA-N 1 0 425.579 3.602 40 0 IHABRO O=C(Nc1cccc(F)c1)c1nnc2n1C[C@@H]1C[N@@H+](Cc3ccccc3Cl)C[C@H]1C2 ZINC000306132781 568767359 /nfs/dbraw/zinc/76/73/59/568767359.db2.gz LSBDLSCRGZKHOH-CVEARBPZSA-N 1 0 425.895 3.627 40 0 IHABRO COc1ccc(C[NH+]2CCC3(CCn4ccnc4[C@H]3NC(=O)c3cscn3)CC2)cc1 ZINC000306133311 568767776 /nfs/dbraw/zinc/76/77/76/568767776.db2.gz MHZMRUUIVHQQPC-HXUWFJFHSA-N 1 0 437.569 3.505 40 0 IHABRO COc1ccc(C[N@@H+]2C[C@@H](c3cccnc3)[C@@]3(C2)OCCN(Cc2ccsc2)C3=O)cc1 ZINC000306134051 568768214 /nfs/dbraw/zinc/76/82/14/568768214.db2.gz NCOCXCUXDLXISR-UKILVPOCSA-N 1 0 449.576 3.549 40 0 IHABRO CC(C)N1CC[N@H+](CC2CC2)C[C@H]1c1nnc2ccc(C(=O)Nc3ccccc3F)cn21 ZINC000306135436 568769062 /nfs/dbraw/zinc/76/90/62/568769062.db2.gz OQOUSAQNNBQXRQ-NRFANRHFSA-N 1 0 436.535 3.598 40 0 IHABRO C[C@@H]1CCCC[C@H]1NC(=O)c1ccc2nnc([C@H]3C[N@H+](Cc4ccccc4)CCN3C)n2c1 ZINC000306138411 568770336 /nfs/dbraw/zinc/77/03/36/568770336.db2.gz RXADJCCUFLBSCN-UEVCKROQSA-N 1 0 446.599 3.527 40 0 IHABRO CC[C@H](C)Nc1nc(NCCC2CC[NH2+]CC2)cc(-c2cccc(OC(F)(F)F)c2)n1 ZINC000328975686 568808197 /nfs/dbraw/zinc/80/81/97/568808197.db2.gz FLOZMZCZMCWUOU-HNNXBMFYSA-N 1 0 437.510 3.898 40 0 IHABRO C[NH+](C)CCNc1nc(Nc2ccc(Cl)c(C(F)(F)F)c2)cc(-c2cccnc2)n1 ZINC000329008134 568809129 /nfs/dbraw/zinc/80/91/29/568809129.db2.gz LPWNILMCRFXONU-UHFFFAOYSA-N 1 0 436.869 3.772 40 0 IHABRO COc1ccccc1Nc1cc(-c2cccc(OC(F)(F)F)c2)nc(NCC[NH+](C)C)n1 ZINC000329044833 568810271 /nfs/dbraw/zinc/81/02/71/568810271.db2.gz SYCXMJSFPKUGEQ-UHFFFAOYSA-N 1 0 447.461 3.612 40 0 IHABRO COCCn1nnnc1[C@H](CC(C)C)N1CC[NH+](C(c2ccccc2)c2ccccc2)CC1 ZINC000022928839 568877482 /nfs/dbraw/zinc/87/74/82/568877482.db2.gz KNSVJTSWPXFJGH-DEOSSOPVSA-N 1 0 448.615 3.814 40 0 IHABRO C[C@H](C(=O)c1ccc(F)cc1)N1CCC(O)(C[N@@H+]2CCCC[C@H]2c2cccnc2)CC1 ZINC000253371731 569208474 /nfs/dbraw/zinc/20/84/74/569208474.db2.gz CDHKEHPWTKXFLB-XXBNENTESA-N 1 0 425.548 3.846 40 0 IHABRO COCCNC(=O)c1ccccc1NC(=O)C1CC[NH+](Cc2ccc(Cl)cc2)CC1 ZINC000009062695 569219600 /nfs/dbraw/zinc/21/96/00/569219600.db2.gz YGPULYNRUOHVRT-UHFFFAOYSA-N 1 0 429.948 3.567 40 0 IHABRO COC(=O)c1cc(OC)c(OC)cc1NC(=O)C1CC[NH+](Cc2ccc(C)cc2)CC1 ZINC000009063180 569219814 /nfs/dbraw/zinc/21/98/14/569219814.db2.gz BSZZGDPCFDJUBA-UHFFFAOYSA-N 1 0 426.513 3.650 40 0 IHABRO O=C(NC[C@H]1CCCO1)c1ccccc1NC(=O)C1CC[NH+](Cc2ccc(F)cc2)CC1 ZINC000009063639 569220008 /nfs/dbraw/zinc/22/00/08/569220008.db2.gz PTABOQHRTHHIAK-OAQYLSRUSA-N 1 0 439.531 3.585 40 0 IHABRO Cc1cccc(N(CC(=O)NCCC[NH+]2CCCCCC2)S(=O)(=O)c2ccccc2)c1 ZINC000010111125 569221182 /nfs/dbraw/zinc/22/11/82/569221182.db2.gz RDCPBOLHYWCSDM-UHFFFAOYSA-N 1 0 443.613 3.573 40 0 IHABRO COc1cccc(CN2CCC[C@H]([C@@H]3C[C@@H](C(=O)Nc4ccccc4OC)C[N@@H+]3C)C2)c1 ZINC000019587541 569227285 /nfs/dbraw/zinc/22/72/85/569227285.db2.gz NCDNKBWKCYFGNK-IMSXRSKXSA-N 1 0 437.584 3.875 40 0 IHABRO CN(CCO)C(=O)c1sc2ncccc2c1[C@@H]1CC[N@H+](Cc2ccnc3ccccc23)C1 ZINC000019702131 569231750 /nfs/dbraw/zinc/23/17/50/569231750.db2.gz XTFOOBVWOXOTQI-GOSISDBHSA-N 1 0 446.576 3.898 40 0 IHABRO COc1cccc(CNC(=O)c2cnc([C@H]3CC[N@H+](Cc4cccc(F)c4)C3)nc2C)c1 ZINC000019758290 569237313 /nfs/dbraw/zinc/23/73/13/569237313.db2.gz HXKBNHXFCZSAPY-FQEVSTJZSA-N 1 0 434.515 3.852 40 0 IHABRO Cc1nc2ccccn2c1-c1nnc2sc(CC[N@@H+]3CC[C@@H](c4ccccc4)C3)nn21 ZINC000227144107 569431606 /nfs/dbraw/zinc/43/16/06/569431606.db2.gz DFYNBYDIPVXRRH-GOSISDBHSA-N 1 0 429.553 3.841 40 0 IHABRO Cc1cc(Nc2cc(-c3ccccn3)nc(NCC[NH+](C)C)n2)ccc1Br ZINC000328989601 569583951 /nfs/dbraw/zinc/58/39/51/569583951.db2.gz IJVRAWONQQKLDT-UHFFFAOYSA-N 1 0 427.350 4.327 40 0 IHABRO CCCC[C@@](C)(O)[C@H]1C[C@]23C=C[C@]1(OC)[C@@]1(C)Oc4c5c(ccc4O)C[C@H]2[N@@H+](C)CC[C@]513 ZINC000096316376 291366647 /nfs/dbraw/zinc/36/66/47/291366647.db2.gz NODDVOPQRZIFJX-GCZKJHQNSA-N 1 0 439.596 3.944 40 0 biogenic,in-vitro IHABRO CCOc1ncc(C2(O)[C@@H]3CCC[C@H]2C[N@@H+](Cc2ccc(F)c(F)c2)C3)c(OCC)n1 ZINC000012181068 521610357 /nfs/dbraw/zinc/61/03/57/521610357.db2.gz HGYJWVXSOSAJND-NWMVZANLSA-N 1 0 433.499 3.672 40 0 IHABRO NS(=O)(=O)c1ccc(CC[NH2+]Cc2ccccc2OCc2ccccc2Cl)cc1 ZINC000016449700 527311647 /nfs/dbraw/zinc/31/16/47/527311647.db2.gz CJGGGIWBCQKZEH-UHFFFAOYSA-N 1 0 430.957 3.899 40 0 IHABRO O=C(NC[C@@H]1CCCO1)c1ccccc1NC(=O)[C@@H]1CCC[N@@H+](Cc2ccc(F)cc2)C1 ZINC000030942309 556516224 /nfs/dbraw/zinc/51/62/24/556516224.db2.gz SJZLVFSKRGLGTE-CTNGQTDRSA-N 1 0 439.531 3.585 40 0 IHABRO C[C@@H]1C[C@@H](C)C[NH+](CCCNC(=O)c2ccc(NS(=O)(=O)c3ccccc3)cc2)C1 ZINC000013648193 556544699 /nfs/dbraw/zinc/54/46/99/556544699.db2.gz CAJUGKHOCZYFGS-RTBURBONSA-N 1 0 429.586 3.585 40 0 IHABRO C[C@@H]1C[C@H](C)C[N@@H+](CCCNC(=O)c2ccc(NS(=O)(=O)c3ccccc3)cc2)C1 ZINC000013648199 556544803 /nfs/dbraw/zinc/54/48/03/556544803.db2.gz CAJUGKHOCZYFGS-KDURUIRLSA-N 1 0 429.586 3.585 40 0 IHABRO O=C(NCc1ccc(CN2CCOCC2)cc1)C1CC[NH+](Cc2ccccc2Cl)CC1 ZINC000038831263 556621572 /nfs/dbraw/zinc/62/15/72/556621572.db2.gz GETAKMVFTVJANV-UHFFFAOYSA-N 1 0 442.003 3.701 40 0 IHABRO COc1ccccc1/C=C/C[N@@H+]1C[C@@H](c2ccc(NC(C)=O)cc2)[C@]2(C1)CCCC(=O)N2 ZINC000019022612 556694526 /nfs/dbraw/zinc/69/45/26/556694526.db2.gz RWAFPCWWNWCWKB-VHJYKNPKSA-N 1 0 433.552 3.805 40 0 IHABRO Cc1cc(-c2cnc(N3CCCCC3)nc2C2CC[NH+](Cc3cnn(C)c3C)CC2)on1 ZINC000019123292 556702126 /nfs/dbraw/zinc/70/21/26/556702126.db2.gz XNDDAZKESWDMFA-UHFFFAOYSA-N 1 0 435.576 3.852 40 0 IHABRO COc1ccc([C@@H](O)C[NH+]2CCC3(CC2)C[C@H](O)c2cc(C)c(C)cc2O3)cc1OC ZINC000019125172 556702763 /nfs/dbraw/zinc/70/27/63/556702763.db2.gz DEMQNPMNPGBYCA-SFTDATJTSA-N 1 0 427.541 3.705 40 0 IHABRO Cc1cc2c(cc1Cl)[C@H](O)CC1(CC[NH+](C[C@H](O)c3ccc4c(c3)OCCO4)CC1)O2 ZINC000019125705 556703283 /nfs/dbraw/zinc/70/32/83/556703283.db2.gz MHVWYIMKKQNNBI-UXHICEINSA-N 1 0 445.943 3.804 40 0 IHABRO COc1ccc(CNC(=O)C[N@@H+]2CCC[C@](COc3ccc(C)cc3)(OC)CC2)cc1 ZINC000257241311 556710299 /nfs/dbraw/zinc/71/02/99/556710299.db2.gz HXPIMUKOYVIORS-VWLOTQADSA-N 1 0 426.557 3.570 40 0 IHABRO Cc1ccc(C[N@@H+]2CCC[C@H]2c2nn(CCO)cc2-c2ccnc(N3CCCC3)n2)cc1C ZINC000019213970 556711028 /nfs/dbraw/zinc/71/10/28/556711028.db2.gz BDYJRWCIUSHVKJ-DEOSSOPVSA-N 1 0 446.599 3.887 40 0 IHABRO O=C1CCCC[C@]2(C[N@H+](Cc3ccc(Oc4ncccn4)cc3)C[C@H]2c2cccnc2)N1 ZINC000019339997 556739624 /nfs/dbraw/zinc/73/96/24/556739624.db2.gz PCGLHDFIESBZDE-WIOPSUGQSA-N 1 0 429.524 3.692 40 0 IHABRO O=C(c1cccs1)N1CCc2nc([C@H]3CCC[N@H+](C[C@H]4CC=CCC4)C3)[nH]c(=O)c2C1 ZINC000019342773 556740571 /nfs/dbraw/zinc/74/05/71/556740571.db2.gz WKAOEZGAOOTWFQ-ROUUACIJSA-N 1 0 438.597 3.566 40 0 IHABRO O=C(c1ccccc1)N1CCCC[C@H]1c1nc2c(c(=O)[nH]1)C[N@H+](Cc1cccs1)CC2 ZINC000019368845 556746820 /nfs/dbraw/zinc/74/68/20/556746820.db2.gz GARDFIQZMWPFMG-NRFANRHFSA-N 1 0 434.565 3.757 40 0 IHABRO O=C(Cc1ccccc1F)N1Cc2ccccc2OC2(CCC([NH+]3CCOCC3)CC2)C1 ZINC000019375579 556751617 /nfs/dbraw/zinc/75/16/17/556751617.db2.gz UHTZWCPZZRAUDP-UHFFFAOYSA-N 1 0 438.543 3.803 40 0 IHABRO O=C(CCCc1ccncc1)N1CCCC[C@H]1c1nc2c(c(=O)[nH]1)CC[N@@H+](C1CCCC1)C2 ZINC000019405095 556754699 /nfs/dbraw/zinc/75/46/99/556754699.db2.gz UUOYGAFCMSGYQL-QHCPKHFHSA-N 1 0 449.599 3.542 40 0 IHABRO COCCc1ncc(CN(Cc2ccc(OC)cc2)C2CC(C)(C)[NH2+]C(C)(C)C2)cn1 ZINC000019461003 556767480 /nfs/dbraw/zinc/76/74/80/556767480.db2.gz CWBFUDARYCEMTD-UHFFFAOYSA-N 1 0 426.605 3.986 40 0 IHABRO COc1cccc(C[NH+]2CCC([C@@H](NC(=O)c3ccccn3)c3ccccn3)CC2)c1OC ZINC000019567641 556807808 /nfs/dbraw/zinc/80/78/08/556807808.db2.gz WPWZKVIATDVYAR-XMMPIXPASA-N 1 0 446.551 3.877 40 0 IHABRO CCc1ccc2[nH]c(=O)c(CN(Cc3ccco3)C(=S)NCCC[NH+](C)C)cc2c1 ZINC000004131962 556818909 /nfs/dbraw/zinc/81/89/09/556818909.db2.gz DXIFKLNJGQLLRJ-UHFFFAOYSA-N 1 0 426.586 3.512 40 0 IHABRO CNC(=O)[C@@]1(Cc2ccc(-c3ccc(OC)cc3)cc2)CCC[N@H+](Cc2cnn(C)c2)C1 ZINC000019591354 556826536 /nfs/dbraw/zinc/82/65/36/556826536.db2.gz OLNRIIRBVUHAOV-AREMUKBSSA-N 1 0 432.568 3.667 40 0 IHABRO COc1ccc2[nH]c(=O)c(CN(CCC[NH+](C)C)C(=S)Nc3ccc(C)cc3)cc2c1 ZINC000006245245 556830859 /nfs/dbraw/zinc/83/08/59/556830859.db2.gz DSQHHPUAWKKZJJ-UHFFFAOYSA-N 1 0 438.597 3.996 40 0 IHABRO CN(C)c1ncc(-c2ccc(Cl)cc2)c([C@H]2CCCN(C(=O)C[NH+]3CCCC3)C2)n1 ZINC000019694002 556849021 /nfs/dbraw/zinc/84/90/21/556849021.db2.gz JFNWOFGTPYAHOY-SFHVURJKSA-N 1 0 427.980 3.665 40 0 IHABRO COc1cccc(CN2CCCc3c(C)nc([C@H]4CCC[N@H+](Cc5cnn(C)c5)C4)nc32)c1 ZINC000019706944 556865666 /nfs/dbraw/zinc/86/56/66/556865666.db2.gz ZGOWCZHACFASSJ-QFIPXVFZSA-N 1 0 446.599 3.860 40 0 IHABRO CNc1nc([C@@H]2CCC[NH2+]2)nc2c1CCN(C(=O)C1(c3ccc(OC)cc3)CCCCC1)C2 ZINC000019707282 556866521 /nfs/dbraw/zinc/86/65/21/556866521.db2.gz OFZPIIVAJJHFMD-NRFANRHFSA-N 1 0 449.599 3.738 40 0 IHABRO COc1ccc(C[N@@H+]2CCC[C@@H](c3nc(C)c4c(n3)N(C)C(=O)CC4)C2)cc1OC(C)C ZINC000019741498 556883882 /nfs/dbraw/zinc/88/38/82/556883882.db2.gz PZNILUZYCLXTJR-LJQANCHMSA-N 1 0 438.572 3.869 40 0 IHABRO CC1CCN(C(=O)C[NH+]2CCC([C@@H]3CCCCN(CCc4ccccc4)C3=O)CC2)CC1 ZINC000019744104 556889653 /nfs/dbraw/zinc/88/96/53/556889653.db2.gz WXJVZFIWRBJKEP-VWLOTQADSA-N 1 0 439.644 3.828 40 0 IHABRO Cc1nc([C@@H]2CCC[N@H+](Cc3ccncc3)C2)nc2c1CCCN2CCc1ccccn1 ZINC000019752938 556896633 /nfs/dbraw/zinc/89/66/33/556896633.db2.gz SJMOVSWEDYBAOV-JOCHJYFZSA-N 1 0 428.584 3.950 40 0 IHABRO COc1cccc(CNC(=O)c2cnc([C@H]3CC[N@H+](Cc4ccc(F)cc4)C3)nc2C)c1 ZINC000019758236 556902137 /nfs/dbraw/zinc/90/21/37/556902137.db2.gz PRVFZJPBWJZQMN-FQEVSTJZSA-N 1 0 434.515 3.852 40 0 IHABRO O=C(CCC1CCCC1)N1C[C@@H]2CCCC[N@H+](Cc3ccc(N4CCOCC4)nc3)[C@@H]2C1 ZINC000072330665 556906970 /nfs/dbraw/zinc/90/69/70/556906970.db2.gz FTZRCODGWHPEJY-BJKOFHAPSA-N 1 0 440.632 3.702 40 0 IHABRO COc1ccc(CC(=O)N2C[C@@H]3CCCC[N@H+](CCOc4ccccc4)[C@@H]3C2)cc1OC ZINC000072330673 556906993 /nfs/dbraw/zinc/90/69/93/556906993.db2.gz FMISBXDJIPJSNI-JTHBVZDNSA-N 1 0 438.568 3.638 40 0 IHABRO CCN(CC)c1ccc(/C=[N+]2\NC(=O)[C@H](NC(=O)c3ccccc3)[C@H]2c2ccccc2)cc1 ZINC000409052985 556931015 /nfs/dbraw/zinc/93/10/15/556931015.db2.gz FYMAEJZWVNEZKR-JWQCQUIFSA-O 1 0 441.555 3.549 40 0 IHABRO COc1ccccc1/C=[N+]1\NC(=O)[C@H](NC(=O)c2ccc(C)cc2)[C@H]1c1ccc(Cl)cc1 ZINC000409059047 556936401 /nfs/dbraw/zinc/93/64/01/556936401.db2.gz QQLKESJOFZBTMK-VNGKGULCSA-O 1 0 448.930 3.673 40 0 IHABRO COc1ccc([C@@H]2[C@H](NC(=O)c3ccc(Cl)cc3)C(=O)N/[N+]2=C\c2ccc(C)cc2)cc1 ZINC000409060775 556937776 /nfs/dbraw/zinc/93/77/76/556937776.db2.gz VXGZGEGTFIHMPZ-LMOLPZMTSA-O 1 0 448.930 3.673 40 0 IHABRO O=C(N[C@@H]1C(=O)N/[N+](=C\c2ccc(F)cc2)[C@@H]1c1ccc(Cl)cc1)c1ccc(F)cc1 ZINC000409054865 556938481 /nfs/dbraw/zinc/93/84/81/556938481.db2.gz OGQVLXXYTVFTGO-BZGJKYSBSA-O 1 0 440.857 3.634 40 0 IHABRO CCOc1ccc(/C=[N+]2\NC(=O)[C@H](NC(=O)c3ccc(F)cc3)[C@@H]2c2ccc(C)cc2)cc1 ZINC000409061932 556939592 /nfs/dbraw/zinc/93/95/92/556939592.db2.gz KDVBRJJRNFFMLV-CCFRHWNESA-O 1 0 446.502 3.549 40 0 IHABRO Cc1ccc([C@H]2[C@H](NC(=O)c3ccc(F)cc3)C(=O)N/[N+]2=C\c2ccccc2Cl)cc1 ZINC000409064273 556940950 /nfs/dbraw/zinc/94/09/50/556940950.db2.gz BWZKPZVPKAROPR-GWLUTCJNSA-O 1 0 436.894 3.804 40 0 IHABRO COc1ccc(C(=O)N[C@@H]2C(=O)N/[N+](=C\c3ccc(C(C)C)cc3)[C@H]2c2ccccc2)cc1 ZINC000409066957 556942179 /nfs/dbraw/zinc/94/21/79/556942179.db2.gz IHRIALVAEYOSCH-JLUQKLKGSA-O 1 0 442.539 3.835 40 0 IHABRO CCOc1ccc(/C=[N+]2\NC(=O)[C@@H](NC(=O)c3ccc(Cl)cc3)[C@@H]2c2ccccc2)cc1 ZINC000409061172 556943097 /nfs/dbraw/zinc/94/30/97/556943097.db2.gz XQUSNTQFAPMSPS-VIXBWKJWSA-O 1 0 448.930 3.755 40 0 IHABRO Cc1ccc(/C=[N+]2\NC(=O)[C@@H](NC(=O)c3ccc(Cl)cc3)[C@@H]2c2ccc(C)cc2)cc1 ZINC000409073833 556946777 /nfs/dbraw/zinc/94/67/77/556946777.db2.gz TZDSJLUCLQKCAP-WAUWHALJSA-O 1 0 432.931 3.973 40 0 IHABRO CCc1nnc(Nc2cccc([C@H]3CCC[N@H+](CC(=O)N4CCC(C)CC4)C3)n2)s1 ZINC000072375958 556953608 /nfs/dbraw/zinc/95/36/08/556953608.db2.gz YKVVYUPGQCDELN-KRWDZBQOSA-N 1 0 428.606 3.677 40 0 IHABRO CCOc1ncc([C@]2(O)CC[C@H]3C[N@H+](Cc4cc(C)c(OC)cc4C)C[C@H]32)c(OCC)n1 ZINC000072392651 556963968 /nfs/dbraw/zinc/96/39/68/556963968.db2.gz RRSZFPAGRFVIDJ-NXQMDHLFSA-N 1 0 441.572 3.629 40 0 IHABRO CC(C)c1[nH]c2ncccc2c1[C@@H]1C[N@H+](Cc2ccccc2)C[C@H]1NC(=O)c1ccnn1C ZINC000072395713 556968071 /nfs/dbraw/zinc/96/80/71/556968071.db2.gz VBARVRFQLVBQJU-NHCUHLMSSA-N 1 0 442.567 3.818 40 0 IHABRO CCC(CC)C(=O)N1CCC(c2nc3c(c(=O)[nH]2)C[N@H+](Cc2csc(C)c2)CC3)CC1 ZINC000072398972 556971236 /nfs/dbraw/zinc/97/12/36/556971236.db2.gz VGZYHXHCFWCKNK-UHFFFAOYSA-N 1 0 442.629 3.840 40 0 IHABRO CC[NH+](CC)CCCNC(=O)c1cc(-c2cnc(-c3cccnc3)nc2)cn1CC1CC1 ZINC000096037791 557165132 /nfs/dbraw/zinc/16/51/32/557165132.db2.gz XAPKISUVKIPCNY-UHFFFAOYSA-N 1 0 432.572 3.879 40 0 IHABRO CC[NH+](CC)CCCNC(=O)c1nc(-c2cn(Cc3ccccc3)cn2)n2ccccc12 ZINC000096037954 557165723 /nfs/dbraw/zinc/16/57/23/557165723.db2.gz DBUYUVPIENWNGD-UHFFFAOYSA-N 1 0 430.556 3.708 40 0 IHABRO Cc1nc(C[NH+]2CCC3(C[C@H](CC(=O)N4CCOCC4)c4ccccc43)CC2)cs1 ZINC000096079489 557168191 /nfs/dbraw/zinc/16/81/91/557168191.db2.gz IAZZYUXVXFJARE-IBGZPJMESA-N 1 0 425.598 3.722 40 0 IHABRO C[N@H+](Cc1ccc(F)cc1)[C@@H]1[C@@H](O)[C@H](Oc2cccc(F)c2)C[C@H]1NC(=O)OC(C)(C)C ZINC000585261665 557195465 /nfs/dbraw/zinc/19/54/65/557195465.db2.gz USQZXNXMIBOIHM-CZYKHXBRSA-N 1 0 448.510 3.871 40 0 IHABRO CN(c1ccc(C(=O)NCCC[NH+]2CCCCCC2)cc1)S(=O)(=O)c1ccccc1 ZINC000010111197 557204088 /nfs/dbraw/zinc/20/40/88/557204088.db2.gz WBTQGWAEDSKDNF-UHFFFAOYSA-N 1 0 429.586 3.508 40 0 IHABRO Cc1cnc(Nc2cc(C)nc(C3CCN(C(=O)[C@@H]([NH3+])Cc4ccccc4)CC3)n2)s1 ZINC000585263615 557204473 /nfs/dbraw/zinc/20/44/73/557204473.db2.gz VROBORVNRIENJD-IBGZPJMESA-N 1 0 436.585 3.570 40 0 IHABRO Cc1cccc(NS(=O)(=O)c2cc(C(=O)NCCC[NH+]3CCCC3)ccc2C)c1C ZINC000010112486 557205266 /nfs/dbraw/zinc/20/52/66/557205266.db2.gz IFCGHVCINHMPNF-UHFFFAOYSA-N 1 0 429.586 3.628 40 0 IHABRO COc1ccccc1CNC(=O)C[N@@H+]1CCC[C@@](O)(COc2cc(C)ccc2Cl)CC1 ZINC000585273650 557217602 /nfs/dbraw/zinc/21/76/02/557217602.db2.gz QIQBATICDHVJPO-DEOSSOPVSA-N 1 0 446.975 3.569 40 0 IHABRO COc1ccc(-c2noc(CN(C)C(=O)C3CC[NH+](Cc4ccc(F)cc4)CC3)n2)cc1 ZINC000219426321 557244885 /nfs/dbraw/zinc/24/48/85/557244885.db2.gz WEURQLGFYAMADH-UHFFFAOYSA-N 1 0 438.503 3.755 40 0 IHABRO COC(=O)c1ccc(N2CC[NH+](C)CC2)c(NC(=O)COc2ccc(C(C)(C)C)cc2)c1 ZINC000057313920 557245177 /nfs/dbraw/zinc/24/51/77/557245177.db2.gz NFXTUPWIRWBJGG-UHFFFAOYSA-N 1 0 439.556 3.540 40 0 IHABRO Cc1ccccc1N(C)S(=O)(=O)c1cccc(C(=O)NCCC[N@H+]2CCC[C@H](C)C2)c1 ZINC000260561421 557264070 /nfs/dbraw/zinc/26/40/70/557264070.db2.gz DHNLZAJZQTYEHJ-IBGZPJMESA-N 1 0 443.613 3.672 40 0 IHABRO c1ccc2c(c1)COC(CCN1CC[NH+](CCC3OCc4ccccc4CO3)CC1)OC2 ZINC000022924312 557273614 /nfs/dbraw/zinc/27/36/14/557273614.db2.gz SJMCIHQCACFCEM-UHFFFAOYSA-N 1 0 438.568 3.530 40 0 IHABRO Cc1cc([C@H]2[C@H](c3ccccn3)NC(=S)N2CCC[NH+](C)C)c(C)n1Cc1cccnc1 ZINC000223214592 557446896 /nfs/dbraw/zinc/44/68/96/557446896.db2.gz KSJOLIBERDZLRV-ZEQRLZLVSA-N 1 0 448.640 3.867 40 0 IHABRO CN(C)c1ccc(-n2cccc2[C@@H]2[C@H](c3ccccn3)NC(=S)N2CCC[NH+](C)C)cc1 ZINC000223235782 557449453 /nfs/dbraw/zinc/44/94/53/557449453.db2.gz PAKKEZXUFGMHDG-BJKOFHAPSA-N 1 0 448.640 3.863 40 0 IHABRO C[C@@H]1CC[C@H]2[C@H](C)[C@H]3CC[C@@]4(O)[C@@H]5C[C@@H](O)[C@H]6C[C@@H](O)CC[C@@]6(C)[C@H]5C[C@H]4[C@H]3C[N@@H+]2C1 ZINC000105383600 557497215 /nfs/dbraw/zinc/49/72/15/557497215.db2.gz NQGYOUYEGZOZBN-PKGQBZHWSA-N 1 0 431.661 3.678 40 0 biogenic IHABRO COc1ccc([C@@H](c2nnnn2CCc2ccccc2)N2CC[NH+](C3CCCC3)CC2)cc1 ZINC000019553486 557500665 /nfs/dbraw/zinc/50/06/65/557500665.db2.gz GBEICOCUEFDHJG-VWLOTQADSA-N 1 0 446.599 3.574 40 0 IHABRO CC[C@@H]1CCCC[N@@H+]1CCCNS(=O)(=O)c1ccc(SC)c(NC(=O)C(C)C)c1 ZINC000225755166 557773505 /nfs/dbraw/zinc/77/35/05/557773505.db2.gz PHCYKDNDBHQCIR-QGZVFWFLSA-N 1 0 441.663 3.936 40 0 IHABRO C[C@]12C[C@@H](c3ccccc3)N(C(=O)c3ccc(OCCC[NH3+])cc3)[C@H]1CCCCC(=O)N2 ZINC000257199998 568665160 /nfs/dbraw/zinc/66/51/60/568665160.db2.gz ABOKRIRWJYBYHK-FXSPECFOSA-N 1 0 435.568 3.819 40 0 IHABRO COCCOc1cccc(C[N@@H+]2CCC[C@@H](c3n[nH]cc3C(=O)N3CCCCCC3)C2)c1 ZINC000257206742 568668224 /nfs/dbraw/zinc/66/82/24/568668224.db2.gz BESXGFYTMAEACI-OAQYLSRUSA-N 1 0 440.588 3.831 40 0 IHABRO COc1cccc(CN(C)CC(=O)N2CCC[C@@H]2c2cncc(Nc3ncccc3C)n2)c1 ZINC000257222143 568675259 /nfs/dbraw/zinc/67/52/59/568675259.db2.gz DSCRCUGFVJUIRD-JOCHJYFZSA-N 1 0 446.555 3.728 40 0 IHABRO Cc1csc(Nc2cc(C)nc([C@@H]3CN(C(=O)CC4(O)CCCCC4)CCO3)c2)n1 ZINC000257225749 568677064 /nfs/dbraw/zinc/67/70/64/568677064.db2.gz FHOXFIWSWLRXGT-IBGZPJMESA-N 1 0 430.574 3.884 40 0 IHABRO C[C@@H]1CC[C@@H]2[C@@H](C1)c1c(ccc(C(=O)NCCC[NH+]3CCC(O)CC3)c1O)OC2(C)C ZINC000257233643 568681120 /nfs/dbraw/zinc/68/11/20/568681120.db2.gz GQBZOQIFRVMXAI-NSISKUIASA-N 1 0 430.589 3.660 40 0 IHABRO Cc1cccc(C[N@@H+]2CC[C@@H](c3cc4nc(C)c(CCC(=O)NC5CC5)c(C)n4n3)C2)c1 ZINC000257244511 568685859 /nfs/dbraw/zinc/68/58/59/568685859.db2.gz ILRAVZDUZSQBNO-OAQYLSRUSA-N 1 0 431.584 3.855 40 0 IHABRO Cc1cccc(Cc2cccc([C@H]3CCC[N@H+](Cc4ccnc(N5CCOCC5)n4)C3)n2)c1 ZINC000257262249 568694036 /nfs/dbraw/zinc/69/40/36/568694036.db2.gz LKSIZNLKLNOPFU-QHCPKHFHSA-N 1 0 443.595 3.987 40 0 IHABRO O=C1CCCC[C@]2(C[N@@H+](Cc3ccnc(N4CCCCC4)n3)C[C@H]2c2ccc(F)cc2)N1 ZINC000257269113 568697025 /nfs/dbraw/zinc/69/70/25/568697025.db2.gz MOPRYSXIJKNRSE-WIOPSUGQSA-N 1 0 437.563 3.634 40 0 IHABRO O=C(C[N@@H+]1[C@H](Cc2ccccc2)C[C@H]2NC(=O)CCCC[C@@H]21)Nc1ccnn1C1CCCC1 ZINC000257280337 568702453 /nfs/dbraw/zinc/70/24/53/568702453.db2.gz OKLPLUGFTUZWAT-ZLNRFVROSA-N 1 0 449.599 3.681 40 0 IHABRO Fc1ccc(Cc2cccc([C@@H]3CCC[N@H+](Cc4ccnc(N5CCOCC5)n4)C3)n2)cc1 ZINC000257299502 568711162 /nfs/dbraw/zinc/71/11/62/568711162.db2.gz RQIOOJKDTHAIRD-OAQYLSRUSA-N 1 0 447.558 3.818 40 0 IHABRO CC(=O)NCCn1nc([C@@H]2CCC[N@@H+](Cc3cccc(OC(C)C)c3)C2)c2cccnc21 ZINC000257317676 568719267 /nfs/dbraw/zinc/71/92/67/568719267.db2.gz VKSPBWNOZLGDLX-OAQYLSRUSA-N 1 0 435.572 3.734 40 0 IHABRO COc1ccc(C[N@@H+]2CCC[C@H]([C@](O)(CNC(=O)C(C)(C)C)c3ccccn3)C2)c(C)c1 ZINC000257318743 568719390 /nfs/dbraw/zinc/71/93/90/568719390.db2.gz VPFAOUPANAXFAV-HFZDXXHNSA-N 1 0 439.600 3.661 40 0 IHABRO COc1cc2c(cc1C[N@@H+]1CCC[C@H](c3cccc(Nc4cnccn4)n3)C1)OCCO2 ZINC000257337614 568727637 /nfs/dbraw/zinc/72/76/37/568727637.db2.gz YTOLMGHXJNSZJN-KRWDZBQOSA-N 1 0 433.512 3.775 40 0 IHABRO CC(C)(C)OC(=O)N[C@]1(C[NH3+])[C@@H](c2cccc(Cl)c2)[C@@H]1S(=O)(=O)c1ccccc1 ZINC000218632068 568761871 /nfs/dbraw/zinc/76/18/71/568761871.db2.gz UGWFIKWKIQAQFF-BBTUJRGHSA-N 1 0 436.961 3.502 40 0 IHABRO CC(C)n1cnc([C@H]2C[N@H+](Cc3cccs3)C[C@]23CCN(Cc2ccncc2)C3=O)c1 ZINC000306123140 568762575 /nfs/dbraw/zinc/76/25/75/568762575.db2.gz AFNOWIHCNVJUDF-ZJSXRUAMSA-N 1 0 435.597 3.939 40 0 IHABRO Cc1cccc(C[N@H+]2C[C@H](c3cn(C(C)C)cn3)[C@]3(CCN(Cc4ccncc4)C3=O)C2)n1 ZINC000306128254 568765161 /nfs/dbraw/zinc/76/51/61/568765161.db2.gz GVLOYIYSYUYNKW-BVAGGSTKSA-N 1 0 444.583 3.581 40 0 IHABRO CC(C)n1nccc1[C@H]1C[N@@H+](C(c2ccccc2)c2ccccc2)C[C@]12OCCN(C)C2=O ZINC000306131208 568766756 /nfs/dbraw/zinc/76/67/56/568766756.db2.gz JYPSHEJIKUOVIO-KCWPFWIISA-N 1 0 444.579 3.880 40 0 IHABRO COc1cccc(-c2ccc3nc([C@@H]4CCC[N@H+](Cc5cnn(C)c5)C4)nn3c2)c1OC ZINC000306132177 568767199 /nfs/dbraw/zinc/76/71/99/568767199.db2.gz LAXANGJXHGJGNR-LJQANCHMSA-N 1 0 432.528 3.527 40 0 IHABRO O=C1N(Cc2ccncc2)CCO[C@]12C[N@H+](Cc1ccccc1Cl)C[C@@H]2c1cccnc1 ZINC000306137471 568770186 /nfs/dbraw/zinc/77/01/86/568770186.db2.gz QXHLOHRQTQHRIS-RDGATRHJSA-N 1 0 448.954 3.527 40 0 IHABRO CC(C)C[NH+]1CCC2(CCCN(C(=O)Nc3ccccc3)[C@@H]2CNC(=O)N(C)C)CC1 ZINC000306137610 568770229 /nfs/dbraw/zinc/77/02/29/568770229.db2.gz RBIFINZNSGHTFA-OAQYLSRUSA-N 1 0 429.609 3.692 40 0 IHABRO CC(C)n1cnc([C@@H]2C[N@H+](Cc3ccsc3)C[C@]23CCN(Cc2cccnc2)C3=O)c1 ZINC000306140798 568771715 /nfs/dbraw/zinc/77/17/15/568771715.db2.gz VEJQGDQBXYEMSN-XUZZJYLKSA-N 1 0 435.597 3.939 40 0 IHABRO C[NH+](C)CCNc1nc(Nc2ccc(Br)c(F)c2)cc(-c2ccccc2)n1 ZINC000329002842 568809064 /nfs/dbraw/zinc/80/90/64/568809064.db2.gz KJXRXEYQIPTIDR-UHFFFAOYSA-N 1 0 430.325 3.606 40 0 IHABRO C[NH+](C)CCCNc1nc(Nc2ccc(Br)c(F)c2)cc(-c2ccccc2)n1 ZINC000329022683 568809727 /nfs/dbraw/zinc/80/97/27/568809727.db2.gz OPNYLJUQRBSDOV-UHFFFAOYSA-N 1 0 444.352 3.996 40 0 IHABRO Cc1ccc2c(c1C)NC(=O)[C@]21[C@H]2C(=O)N(c3cccc(Cl)c3C)C(=O)[C@@H]2[C@H]2CCC[N@@H+]21 ZINC000103535687 568897543 /nfs/dbraw/zinc/89/75/43/568897543.db2.gz UOUDTJKJGXFWJA-KYCQWFEFSA-N 1 0 449.938 3.696 40 0 IHABRO CNC(=O)[C@]1(Cc2ccc(-c3ccncc3)cc2)C[N@H+](C[C@H](C)c2ccccc2)CCO1 ZINC000247975869 569206635 /nfs/dbraw/zinc/20/66/35/569206635.db2.gz WHFVWYAFFYCGAW-IDISGSTGSA-N 1 0 429.564 3.912 40 0 IHABRO COc1ccc(OCC[N@@H+]2[C@H](Cc3ccc(F)cc3)C[C@@H]3NC(=O)CCCC[C@H]32)cc1 ZINC000019712124 569235189 /nfs/dbraw/zinc/23/51/89/569235189.db2.gz QOSPLMICSQFORZ-FGCOXFRFSA-N 1 0 426.532 3.958 40 0 IHABRO CCN(CC)C(=O)c1cnc([C@@H]2CC[N@H+](Cc3c[nH]nc3-c3ccc(OC)cc3)C2)nc1C ZINC000019757513 569237103 /nfs/dbraw/zinc/23/71/03/569237103.db2.gz AZJJQDAZPXATSH-LJQANCHMSA-N 1 0 448.571 3.655 40 0 IHABRO C[C@@H]1CC[C@@H]2[N@H+](C1)C[C@H]1[C@@H]3C[C@H]4[C@H](CC(=O)[C@H]5C[C@@H](O)CC[C@]45C)[C@@H]3CC[C@H]1[C@]2(C)O ZINC000070707831 569250027 /nfs/dbraw/zinc/25/00/27/569250027.db2.gz IQDIERHFZVCNRZ-DOSBOWFQSA-N 1 0 429.645 3.886 40 0 IHABRO COC[C@]1(C[NH3+])[C@@H](c2ccc(Br)cc2)[C@H]1S(=O)(=O)c1ccc(Cl)cc1 ZINC000242464041 569327814 /nfs/dbraw/zinc/32/78/14/569327814.db2.gz DTPFLKOMZAQSHM-RCCFBDPRSA-N 1 0 444.778 3.634 40 0 IHABRO CCOC[C@]1(C[NH3+])[C@@H](c2ccc(Br)cc2)[C@@H]1S(=O)(=O)c1ccc(C)cc1 ZINC000218229386 569456862 /nfs/dbraw/zinc/45/68/62/569456862.db2.gz BQPFAFUNMDBNGR-SLFFLAALSA-N 1 0 438.387 3.679 40 0 IHABRO COC[C@]1(C[NH3+])[C@@H](c2ccc(Br)cc2)[C@@H]1S(=O)(=O)c1ccc(Cl)cc1 ZINC000218240318 569456876 /nfs/dbraw/zinc/45/68/76/569456876.db2.gz DTPFLKOMZAQSHM-OKZBNKHCSA-N 1 0 444.778 3.634 40 0 IHABRO CCOC[C@@]1(C[NH3+])[C@H](c2ccc(Br)cc2)[C@@H]1S(=O)(=O)c1ccc(C)cc1 ZINC000218229165 569456891 /nfs/dbraw/zinc/45/68/91/569456891.db2.gz BQPFAFUNMDBNGR-AABGKKOBSA-N 1 0 438.387 3.679 40 0 IHABRO CC1=C[C@@H](C[NH+]2CCN(CCO)CC2)[C@H](C(C)C)C[C@H]1Cc1nnc(-c2ccccc2)o1 ZINC000030882787 291365921 /nfs/dbraw/zinc/36/59/21/291365921.db2.gz XHJYYSLYIQQMBC-HJOGWXRNSA-N 1 0 438.616 3.744 40 0 biogenic,in-vitro IHABRO COc1ccccc1-n1cccc1[C@H]1[C@H](c2ccccn2)NC(=S)N1CCC[NH+](C)C ZINC000223217552 193953222 /nfs/dbraw/zinc/95/32/22/193953222.db2.gz XSGGOQPFQCSGEL-GOTSBHOMSA-N 1 0 435.597 3.805 40 0 IHABRO COc1ccc(-n2cccc2[C@H]2[C@H](c3ccccn3)NC(=S)N2CCC[NH+](C)C)cc1 ZINC000223237875 193956373 /nfs/dbraw/zinc/95/63/73/193956373.db2.gz LUSACEARKGVBFH-GOTSBHOMSA-N 1 0 435.597 3.805 40 0 IHABRO CC(=O)Nc1ccc([C@H](O)C[NH+]2CCC3(CC2)C[C@H](O)c2cc(Cl)ccc2O3)cc1 ZINC000019022380 519734528 /nfs/dbraw/zinc/73/45/28/519734528.db2.gz GNLMBSOASQKPCZ-LEWJYISDSA-N 1 0 430.932 3.683 40 0 IHABRO COC(=O)[C@@H]1Cc2c3ccccc3[nH]c2[C@H]2C[C@@H]([NH+]3CCOCC3)C[C@@H](c3ccccc3)N21 ZINC000012603088 523807803 /nfs/dbraw/zinc/80/78/03/523807803.db2.gz NBBWHPWQXANBEL-IODBPXAYSA-N 1 0 445.563 3.845 40 0 biogenic,in-vitro IHABRO Cc1cc(C[NH+]2CCCCC2)oc1C(=O)N1CC=C(n2c(C)nc(=O)c3ccccc32)CC1 ZINC000072348216 524675983 /nfs/dbraw/zinc/67/59/83/524675983.db2.gz WSLJRGBETLYCIL-UHFFFAOYSA-N 1 0 446.551 3.979 40 0 IHABRO COc1ccccc1[C@@H](c1nnnn1Cc1ccccc1)N1CC[NH+](C2CCCCC2)CC1 ZINC000035291462 524743311 /nfs/dbraw/zinc/74/33/11/524743311.db2.gz ZFBHHJZTCVXAGC-VWLOTQADSA-N 1 0 446.599 3.770 40 0 IHABRO Cc1ccc2c(c1C)NC(=O)[C@]21[C@@H]2C(=O)N(c3cccc(Cl)c3C)C(=O)[C@@H]2[C@H]2CCC[N@@H+]21 ZINC000034688895 555803184 /nfs/dbraw/zinc/80/31/84/555803184.db2.gz UOUDTJKJGXFWJA-MVOHMCPASA-N 1 0 449.938 3.696 40 0 IHABRO COC(=O)c1cc(NC(=O)C2CC[NH+](Cc3cccc(Cl)c3)CC2)cc(C(=O)OC)c1 ZINC000039741994 556438085 /nfs/dbraw/zinc/43/80/85/556438085.db2.gz YVFRFMYSEXMRDN-UHFFFAOYSA-N 1 0 444.915 3.764 40 0 IHABRO COc1ccccc1N1CCN(C(=O)[C@H]2CCC[N@H+](Cc3ccccc3Cl)C2)CC1 ZINC000038836150 556623409 /nfs/dbraw/zinc/62/34/09/556623409.db2.gz QTDSRPIWRYAELM-FQEVSTJZSA-N 1 0 427.976 3.909 40 0 IHABRO C[C@@H](NC(=O)C1CC[NH+](Cc2ccc(Cl)cc2)CC1)c1ccc(S(C)(=O)=O)cc1 ZINC000044857126 556672863 /nfs/dbraw/zinc/67/28/63/556672863.db2.gz VYZXFNDLNORRMD-MRXNPFEDSA-N 1 0 434.989 3.833 40 0 IHABRO Cc1ccc2c(c1)[C@H](O)CC1(CC[NH+](C[C@H](O)c3ccc4c(c3)OCCCO4)CC1)O2 ZINC000019219289 556713656 /nfs/dbraw/zinc/71/36/56/556713656.db2.gz CDRIOIPMAHWFRW-RTWAWAEBSA-N 1 0 425.525 3.540 40 0 IHABRO Cc1ccc2c(c1)[C@@H](O)CC1(CC[NH+](C[C@@H](O)c3ccc(NC(=O)C4CC4)cc3)CC1)O2 ZINC000019219264 556713797 /nfs/dbraw/zinc/71/37/97/556713797.db2.gz CWBYIGABAUUDPH-XZOQPEGZSA-N 1 0 436.552 3.728 40 0 IHABRO Cc1ccc2c(cc(C(=O)N3CCC[C@H]3c3nc4c(c(=O)[nH]3)CC[N@@H+](C(C)C)C4)n2C)c1 ZINC000019221206 556715345 /nfs/dbraw/zinc/71/53/45/556715345.db2.gz BBVDPKRNXYXNIK-NRFANRHFSA-N 1 0 433.556 3.726 40 0 IHABRO CN1C(=O)CCCC[C@]12CN(C(=O)c1cccc(Cn3ccnc3)c1)C[C@H]2c1ccccc1 ZINC000257295035 556716770 /nfs/dbraw/zinc/71/67/70/556716770.db2.gz QWRBPEWQLWXPCX-RPLLCQBOSA-N 1 0 442.563 3.942 40 0 IHABRO COCC(=O)N[C@@H](c1ccccn1)C1CC[NH+](Cc2cnc(-c3ccccc3C)nc2)CC1 ZINC000019237546 556722383 /nfs/dbraw/zinc/72/23/83/556722383.db2.gz ROCWPPBSTBOGDN-RUZDIDTESA-N 1 0 445.567 3.563 40 0 IHABRO COc1cccc(C[N@@H+]2CCC[C@H](c3nn(C)cc3-c3ccnc(N4CCCC4)n3)C2)c1 ZINC000019290176 556730094 /nfs/dbraw/zinc/73/00/94/556730094.db2.gz XAEAPUYVSFWOIL-FQEVSTJZSA-N 1 0 432.572 3.866 40 0 IHABRO O=C(c1cccc(F)c1)N1CCC[C@H]1c1nc2c(c(=O)[nH]1)C[N@H+](CC1CCCCC1)CC2 ZINC000019293541 556733090 /nfs/dbraw/zinc/73/30/90/556733090.db2.gz KHQJABSVCBTSBE-QFIPXVFZSA-N 1 0 438.547 3.825 40 0 IHABRO O=C(c1ccc(F)cc1)N1CCC[C@@H]1c1nc2c(c(=O)[nH]1)C[N@H+](CC1CCCCC1)CC2 ZINC000019331990 556737246 /nfs/dbraw/zinc/73/72/46/556737246.db2.gz ZJCAHXIYASGFQI-JOCHJYFZSA-N 1 0 438.547 3.825 40 0 IHABRO O=C(Cc1ccc(F)cc1)N1CCCC[C@H]1c1nc2c(c(=O)[nH]1)CC[N@@H+](C1CCCC1)C2 ZINC000019333335 556737939 /nfs/dbraw/zinc/73/79/39/556737939.db2.gz PZAWRDIHDHJBMD-QFIPXVFZSA-N 1 0 438.547 3.918 40 0 IHABRO O=C(C1CCCC1)N1CCCC[C@H]1c1nc2c(c(=O)[nH]1)C[N@H+](Cc1cccs1)CC2 ZINC000019343564 556741454 /nfs/dbraw/zinc/74/14/54/556741454.db2.gz USBMAXDGRCVXMD-FQEVSTJZSA-N 1 0 426.586 3.634 40 0 IHABRO NC(=O)C1([NH+]2CCCCC2)CCN(c2ncc(-c3ccncc3)c(-c3cccs3)n2)CC1 ZINC000019343927 556741756 /nfs/dbraw/zinc/74/17/56/556741756.db2.gz IVNFJLHAAAOKQJ-UHFFFAOYSA-N 1 0 448.596 3.577 40 0 IHABRO O=C(Cc1ccccc1)N1CCCC[C@@H]1c1nc2c(c(=O)[nH]1)C[N@H+](Cc1cccs1)CC2 ZINC000019370241 556747723 /nfs/dbraw/zinc/74/77/23/556747723.db2.gz MKFONCWCVJHGJC-JOCHJYFZSA-N 1 0 448.592 3.686 40 0 IHABRO O=C(NCc1ccc(CO)cc1)[C@@H]1C[N@H+](Cc2ccccc2)C[C@H]1C(=O)c1ccc(F)cc1 ZINC000019372577 556749073 /nfs/dbraw/zinc/74/90/73/556749073.db2.gz GXJXDWCSGGZBSR-JWQCQUIFSA-N 1 0 446.522 3.565 40 0 IHABRO O=C1CCCC[C@]2(C[N@H+](Cc3cccc(Oc4ncccn4)c3)C[C@H]2c2ccccn2)N1 ZINC000019402273 556753709 /nfs/dbraw/zinc/75/37/09/556753709.db2.gz YJIKAWBHSVOEKR-SQJMNOBHSA-N 1 0 429.524 3.692 40 0 IHABRO COc1ccc(OC)c([C@@H]2C[N@H+](Cc3ccccc3)C[C@H]2NC(=O)c2ccnn2C(C)C)c1 ZINC000019454589 556765027 /nfs/dbraw/zinc/76/50/27/556765027.db2.gz ICELBKCZKMGYLA-XZOQPEGZSA-N 1 0 448.567 3.879 40 0 IHABRO C[C@H](C(=O)N1CC[C@@H](c2nc3c(c(=O)[nH]2)CC[N@@H+](C2CCCCC2)C3)C1)c1ccccc1 ZINC000019459020 556766459 /nfs/dbraw/zinc/76/64/59/556766459.db2.gz DSVBFHRNFXXDHL-AZUAARDMSA-N 1 0 434.584 3.580 40 0 IHABRO CC1CCC([N@@H+]2CCc3nc([C@@H]4CCCN(C(=O)c5ccncc5)C4)[nH]c(=O)c3C2)CC1 ZINC000019495967 556768615 /nfs/dbraw/zinc/76/86/15/556768615.db2.gz KOKZUSBRQHRGKO-SKINQDTJSA-N 1 0 435.572 3.534 40 0 IHABRO CC1CC[NH+](CC(=O)N[C@H](Cc2cc(=O)[nH]c(-c3ccncc3)n2)c2ccc(F)cc2)CC1 ZINC000019496880 556769138 /nfs/dbraw/zinc/76/91/38/556769138.db2.gz VZFCHFPMDJGMKX-JOCHJYFZSA-N 1 0 449.530 3.515 40 0 IHABRO CCC(=O)N[C@@H]1c2ccccc2CC[C@@]12C[N@H+](Cc1ccccc1)C[C@@H]2C(=O)NC(C)C ZINC000019499282 556771069 /nfs/dbraw/zinc/77/10/69/556771069.db2.gz SPTBKQXXKNZLTF-HYZYYIOASA-N 1 0 433.596 3.843 40 0 IHABRO CCC(=O)Nc1ccc([C@@H](O)C[NH+]2CCC3(CC2)C[C@@H](O)c2cc(F)ccc2O3)cc1 ZINC000019499323 556771161 /nfs/dbraw/zinc/77/11/61/556771161.db2.gz WJBWBACQVGDOPO-RTWAWAEBSA-N 1 0 428.504 3.558 40 0 IHABRO CCCn1cc(C(=O)NC2CC[NH+](Cc3cc(-c4ccc(F)cc4)nn3C)CC2)c(C)n1 ZINC000019526044 556783848 /nfs/dbraw/zinc/78/38/48/556783848.db2.gz SCNYIYZOHNXDKF-UHFFFAOYSA-N 1 0 438.551 3.536 40 0 IHABRO COc1ccc(C[N@@H+]2CCC[C@@](Cc3ccccc3-c3cncnc3)(C(N)=O)C2)c(F)c1 ZINC000019551747 556795990 /nfs/dbraw/zinc/79/59/90/556795990.db2.gz LPVKYIOYCPAORX-VWLOTQADSA-N 1 0 434.515 3.602 40 0 IHABRO COc1ccc([C@@H](O)C[NH+]2CCC3(CC2)C[C@H](O)c2cc(Cl)ccc2O3)cc1OC ZINC000019559905 556801596 /nfs/dbraw/zinc/80/15/96/556801596.db2.gz CSWLEDBZLRTTHX-OALUTQOASA-N 1 0 433.932 3.741 40 0 IHABRO COc1ccc2c(c1)[C@@H](O)CC1(CC[NH+](C[C@H](O)c3c[nH]c4ccc(F)cc43)CC1)O2 ZINC000019562171 556803606 /nfs/dbraw/zinc/80/36/06/556803606.db2.gz SXCSUEQAIXKWFT-VXKWHMMOSA-N 1 0 426.488 3.700 40 0 IHABRO CCn1ccnc1C[N@@H+]1CC[C@](Cc2ccc(-c3ccncc3)cc2)(C(=O)NC(C)C)C1 ZINC000019578059 556815741 /nfs/dbraw/zinc/81/57/41/556815741.db2.gz JIORYCGDWXWEFV-AREMUKBSSA-N 1 0 431.584 3.924 40 0 IHABRO Cc1ccc2cc(CN(Cc3ccco3)C(=S)NCCC[NH+](C)C)c(=O)[nH]c2c1C ZINC000004132253 556819195 /nfs/dbraw/zinc/81/91/95/556819195.db2.gz OSWWRQNQLXFJGL-UHFFFAOYSA-N 1 0 426.586 3.566 40 0 IHABRO CN(C)c1ccc(C(=O)N2CCCC[C@@H]2c2nc3c(c(=O)[nH]2)CC[N@@H+](C2CCCC2)C3)cc1 ZINC000019584791 556822108 /nfs/dbraw/zinc/82/21/08/556822108.db2.gz IUGMXDRVANKUMY-HSZRJFAPSA-N 1 0 449.599 3.916 40 0 IHABRO CN1CCN(c2ncc(-c3ccncc3)c([C@@H]3CCC[N@H+](Cc4ccc(F)cc4)C3)n2)CC1 ZINC000019590123 556824867 /nfs/dbraw/zinc/82/48/67/556824867.db2.gz DEEMJQCZSHRIGI-JOCHJYFZSA-N 1 0 446.574 3.809 40 0 IHABRO Cc1cc(Cc2ccc(F)cc2)cc(C2CCN(C(=O)[C@H](C)C[NH+]3CCOCC3)CC2)n1 ZINC000019691611 556847112 /nfs/dbraw/zinc/84/71/12/556847112.db2.gz SHWJNSSJUUGMPY-LJQANCHMSA-N 1 0 439.575 3.794 40 0 IHABRO CCN(CC)C(=O)C[NH+]1CCC(c2nc(N(C)C)ncc2-c2cccc(Cl)c2)CC1 ZINC000019694160 556849469 /nfs/dbraw/zinc/84/94/69/556849469.db2.gz RQPSFRIVZZJBCX-UHFFFAOYSA-N 1 0 429.996 3.911 40 0 IHABRO CN(C)c1cc([C@@H]2CC(=O)N(c3ccc(F)cc3)C2)nc(C[N@H+](C)C2CCCCC2)n1 ZINC000019697390 556854540 /nfs/dbraw/zinc/85/45/40/556854540.db2.gz PNHIOWIBTSLWKS-QGZVFWFLSA-N 1 0 425.552 3.967 40 0 IHABRO CC1CCN(C(=O)C[NH+]2CCC([C@@H]3CC=CCN(CCc4ccccc4)C3=O)CC2)CC1 ZINC000019698371 556856457 /nfs/dbraw/zinc/85/64/57/556856457.db2.gz VMHBBGYAAJHHEI-VWLOTQADSA-N 1 0 437.628 3.604 40 0 IHABRO Cc1nc(C2CCN(C(=O)C3CC[NH+](C(C)C)CC3)CC2)nc2c1CCCN2CC1CC1 ZINC000019705693 556862830 /nfs/dbraw/zinc/86/28/30/556862830.db2.gz KBTQULNGEFNFBO-UHFFFAOYSA-N 1 0 439.648 3.774 40 0 IHABRO CC1CC[NH+](CCC(=O)N2CCC(c3ccc(C(=O)NC4CCCC4)cn3)CC2)CC1 ZINC000019705777 556863045 /nfs/dbraw/zinc/86/30/45/556863045.db2.gz TXECNWGFNDSWEB-UHFFFAOYSA-N 1 0 426.605 3.582 40 0 IHABRO COc1cccc(CN2CCCc3c(C)nc([C@@H]4CCC[N@H+](Cc5cnn(C)c5)C4)nc32)c1 ZINC000019706943 556865675 /nfs/dbraw/zinc/86/56/75/556865675.db2.gz ZGOWCZHACFASSJ-JOCHJYFZSA-N 1 0 446.599 3.860 40 0 IHABRO CNc1nc(C2CC[NH+](C)CC2)nc2c1CCN(C(=O)[C@@H](C)Cc1cccc(Cl)c1)C2 ZINC000019710697 556874351 /nfs/dbraw/zinc/87/43/51/556874351.db2.gz JSQYLDVBVBBFBL-INIZCTEOSA-N 1 0 442.007 3.744 40 0 IHABRO Cc1nc([C@H]2CCC[N@H+](Cc3cccc(Oc4ncccn4)c3)C2)nc2c1CCC(=O)N2C ZINC000019741486 556883985 /nfs/dbraw/zinc/88/39/85/556883985.db2.gz QUEPRSXUWRUVMH-IBGZPJMESA-N 1 0 444.539 3.656 40 0 IHABRO Cc1nc([C@H]2CCC[N@H+](Cc3ccccn3)C2)nc2c1CCCN2CCc1ccccn1 ZINC000019752972 556896747 /nfs/dbraw/zinc/89/67/47/556896747.db2.gz HDVDQUZEDMRYJS-NRFANRHFSA-N 1 0 428.584 3.950 40 0 IHABRO CCS(=O)(=O)N1CCCC[C@H]1c1nnc(C2CC[NH+](Cc3cccc(C)c3)CC2)o1 ZINC000072344904 556915892 /nfs/dbraw/zinc/91/58/92/556915892.db2.gz GVZDQQIIFMPCQH-FQEVSTJZSA-N 1 0 432.590 3.634 40 0 IHABRO CS(=O)(=O)N1CCCC[C@@H]1c1nnc(C2CC[NH+](Cc3cc4ccccc4o3)CC2)o1 ZINC000072344923 556916157 /nfs/dbraw/zinc/91/61/57/556916157.db2.gz FIJUTDNGSSMPOT-LJQANCHMSA-N 1 0 444.557 3.682 40 0 IHABRO COc1cccc(C[N@@H+]2CCC[C@@H](c3cc(C(=O)NC4Cc5ccccc5C4)on3)C2)c1 ZINC000072352773 556925165 /nfs/dbraw/zinc/92/51/65/556925165.db2.gz XPGQKUDOMPLSGW-OAQYLSRUSA-N 1 0 431.536 3.960 40 0 IHABRO Cc1ccc([C@@H]2[C@@H](NC(=O)c3cccc(C)c3)C(=O)N/[N+]2=C\c2ccccc2Cl)cc1 ZINC000409060100 556936978 /nfs/dbraw/zinc/93/69/78/556936978.db2.gz SQWKUKAMHHIBBR-VNGKGULCSA-O 1 0 432.931 3.973 40 0 IHABRO Cc1ccc([C@@H]2[C@H](NC(=O)c3ccc(Cl)cc3)C(=O)N/[N+]2=C\c2ccccc2C)cc1 ZINC000409059979 556936992 /nfs/dbraw/zinc/93/69/92/556936992.db2.gz TZTVWZGUORCLKY-LMOLPZMTSA-O 1 0 432.931 3.973 40 0 IHABRO Cc1ccc([C@H]2[C@@H](NC(=O)c3ccc(Cl)cc3)C(=O)N/[N+]2=C\c2ccc(F)cc2)cc1 ZINC000409060247 556937326 /nfs/dbraw/zinc/93/73/26/556937326.db2.gz ZZHPLGYBJQNRIN-VTPLCQIWSA-O 1 0 436.894 3.804 40 0 IHABRO COc1ccc([C@H]2[C@@H](NC(=O)c3ccc(Cl)cc3)C(=O)N/[N+]2=C\c2ccc(C)cc2)cc1 ZINC000409060781 556937717 /nfs/dbraw/zinc/93/77/17/556937717.db2.gz VXGZGEGTFIHMPZ-WSBKAMHLSA-O 1 0 448.930 3.673 40 0 IHABRO COc1ccc([C@H]2[C@H](NC(=O)c3ccc(Cl)cc3)C(=O)N/[N+]2=C\c2ccc(C)cc2)cc1 ZINC000409060779 556937719 /nfs/dbraw/zinc/93/77/19/556937719.db2.gz VXGZGEGTFIHMPZ-WAUWHALJSA-O 1 0 448.930 3.673 40 0 IHABRO COc1cccc(/C=[N+]2\NC(=O)[C@H](NC(=O)c3ccc(Cl)cc3)[C@@H]2c2ccc(C)cc2)c1 ZINC000409054506 556938064 /nfs/dbraw/zinc/93/80/64/556938064.db2.gz ASZRSARRRZTDBU-WSBKAMHLSA-O 1 0 448.930 3.673 40 0 IHABRO COc1ccc(C(=O)N[C@H]2C(=O)N/[N+](=C\c3ccccc3Cl)[C@@H]2c2ccc(C)cc2)cc1 ZINC000409062220 556939912 /nfs/dbraw/zinc/93/99/12/556939912.db2.gz QDBYZKXYRLOGTK-VNGKGULCSA-O 1 0 448.930 3.673 40 0 IHABRO CC(=O)N1CCc2nc([C@H]3CCC[N@@H+](C)C3)nc(NCC(C)(C)c3ccc(C)cc3)c2C1 ZINC000072372278 556941890 /nfs/dbraw/zinc/94/18/90/556941890.db2.gz MDWONGRXZFZPPV-FQEVSTJZSA-N 1 0 435.616 3.889 40 0 IHABRO CC(C)Nc1n[nH]c2nc([C@@H]3CCCN3C(=O)c3ccc(OCC[NH+](C)C)cc3)ccc12 ZINC000072374559 556948572 /nfs/dbraw/zinc/94/85/72/556948572.db2.gz GAQRXDTZKWIFQI-NRFANRHFSA-N 1 0 436.560 3.696 40 0 IHABRO O=C1C[C@]2(CN1c1ccc(F)cc1)COCC[N@H+](Cc1ccc(-c3csnn3)cc1)C2 ZINC000585104705 557037968 /nfs/dbraw/zinc/03/79/68/557037968.db2.gz RKQSRURNIKPOGB-QHCPKHFHSA-N 1 0 438.528 3.600 40 0 IHABRO O=C(NC[C@@H]1CC[C@H]2CN(C(=O)c3cccnc3)c3ccccc3C[N@H+]12)c1ccsc1 ZINC000585110083 557042452 /nfs/dbraw/zinc/04/24/52/557042452.db2.gz HBHIWNDLKZGPPR-SFTDATJTSA-N 1 0 432.549 3.567 40 0 IHABRO Cc1c2ccc(O)cc2oc(=O)c1CC(=O)N1CCCC2=C[C@H]3C[C@H](C[N@@H+]4CCCC[C@H]34)[C@@H]21 ZINC000208205351 557079431 /nfs/dbraw/zinc/07/94/31/557079431.db2.gz CYCFHTMRVZWAHH-VKUUMZLYSA-N 1 0 448.563 3.771 40 0 IHABRO C[C@H]1CC[C@H]2[N@H+](C1)C[C@H]1[C@H]3C[C@@H]4[C@H](CC(=O)[C@H]5C[C@@H](O)CC[C@]45C)[C@@H]3CC[C@H]1[C@]2(C)O ZINC000085885413 557104185 /nfs/dbraw/zinc/10/41/85/557104185.db2.gz IQDIERHFZVCNRZ-UHGBGSFLSA-N 1 0 429.645 3.886 40 0 IHABRO CCN1CC[C@]2(C[N@H+](CC(C)C)CC23CCN(C(=O)Nc2ccccc2F)CC3)C1=O ZINC000096144337 557172131 /nfs/dbraw/zinc/17/21/31/557172131.db2.gz PXHQEGUBHYGGLZ-DEOSSOPVSA-N 1 0 430.568 3.650 40 0 IHABRO COc1cccc(-c2ccc3ccc(-n4ccc(C(=O)N5CC[C@@H]([NH+](C)C)C5)n4)n3c2)c1 ZINC000096155465 557179743 /nfs/dbraw/zinc/17/97/43/557179743.db2.gz OQFXKYVXHXKMQX-OAQYLSRUSA-N 1 0 429.524 3.577 40 0 IHABRO COc1cccc(NC(=O)c2ccc3nnc([C@H]4CC[N@H+](Cc5ccccc5)C4)n3c2)c1 ZINC000096156171 557180772 /nfs/dbraw/zinc/18/07/72/557180772.db2.gz PMLXVHAFMQGSNT-IBGZPJMESA-N 1 0 427.508 3.980 40 0 IHABRO COc1ccc(NC(=O)c2ccc3nnc([C@H]4CC[N@H+](Cc5ccccc5)C4)n3c2)cc1 ZINC000096156165 557180895 /nfs/dbraw/zinc/18/08/95/557180895.db2.gz CGTUVWJURZYXNK-IBGZPJMESA-N 1 0 427.508 3.980 40 0 IHABRO COc1cccc(NC(=O)c2ccc3nnc([C@@H]4CC[N@H+](Cc5ccccc5)C4)n3c2)c1 ZINC000096156170 557180913 /nfs/dbraw/zinc/18/09/13/557180913.db2.gz PMLXVHAFMQGSNT-LJQANCHMSA-N 1 0 427.508 3.980 40 0 IHABRO Cc1ccc(N2CCN(Cc3ccccc3)C3(CC[NH+](CC4CCOCC4)CC3)C2=O)cn1 ZINC000096230403 557184846 /nfs/dbraw/zinc/18/48/46/557184846.db2.gz LJLOQXXLDJYIGZ-UHFFFAOYSA-N 1 0 448.611 3.500 40 0 IHABRO CC1(C(=O)N2CCOC[C@@H](Cc3cccn4nccc34)C2)CC[NH+](Cc2ccccc2)CC1 ZINC000585262087 557200681 /nfs/dbraw/zinc/20/06/81/557200681.db2.gz SZBJUQLWVQCCEC-QHCPKHFHSA-N 1 0 446.595 3.654 40 0 IHABRO Cc1nccn1CCOc1ccc(C[N@@H+]2C[C@H](O)[C@@H](Oc3cc(C)cc(C)c3C)C2)cc1 ZINC000585268819 557210414 /nfs/dbraw/zinc/21/04/14/557210414.db2.gz KWZQEHVJAZOZRI-AHWVRZQESA-N 1 0 435.568 3.820 40 0 IHABRO COc1cccc(OC[C@H](O)C[N@H+](C)Cc2ccc(OCc3c(C)noc3C)cc2)c1 ZINC000585270338 557214248 /nfs/dbraw/zinc/21/42/48/557214248.db2.gz VDRJZPJLUPXCCB-HXUWFJFHSA-N 1 0 426.513 3.751 40 0 IHABRO Cc1ccc(C)c(OC[C@@]2(O)C[N@H+](C[C@@]3(O)CC[C@H](C(C)(C)C)CC3)CC[C@@H]2O)c1C ZINC000585285543 557224936 /nfs/dbraw/zinc/22/49/36/557224936.db2.gz ZOMIEUDDEDLDEQ-RLBRRGQKSA-N 1 0 433.633 3.756 40 0 IHABRO OC[C@H]1[C@H](O)C[C@@H]([NH2+]Cc2ccc(Cl)cc2)[C@@H]1Cc1ccnc(-c2ccccc2F)n1 ZINC000604382091 557236853 /nfs/dbraw/zinc/23/68/53/557236853.db2.gz DCMYCNBEIPKCHZ-OHUMZHCVSA-N 1 0 441.934 3.626 40 0 biogenic,in-vitro IHABRO CO[C@H]1CC[C@H](C(=O)N2CCCC[C@H]2c2nc3c(c(=O)[nH]2)CC[N@@H+](C2CCCC2)C3)CC1 ZINC000100237359 557253864 /nfs/dbraw/zinc/25/38/64/557253864.db2.gz ZQGJHGDYSLBEHP-KPLVRAHFSA-N 1 0 442.604 3.742 40 0 IHABRO COc1ccc(-c2noc(CN(C)C(=O)[C@@H]3CCC[N@H+](Cc4ccc(F)cc4)C3)n2)cc1 ZINC000222601289 557359858 /nfs/dbraw/zinc/35/98/58/557359858.db2.gz YFORRCQAVOMWHD-LJQANCHMSA-N 1 0 438.503 3.755 40 0 IHABRO C[C@H]1CC[C@@H]2[N@@H+](C[C@@H]3[C@@H]4C[C@H]5[C@@H](CC(=O)[C@H]6C[C@@H](O)CC[C@]56C)[C@@H]4CC[C@H]3[C@]2(C)O)C1 ZINC000100473464 557408454 /nfs/dbraw/zinc/40/84/54/557408454.db2.gz IQDIERHFZVCNRZ-IAPAPKABSA-N 1 0 429.645 3.886 40 0 biogenic IHABRO C[NH+](C)CCCN1C(=S)N[C@@H](c2ccccn2)[C@H]1c1ccc(Br)s1 ZINC000223211645 557446426 /nfs/dbraw/zinc/44/64/26/557446426.db2.gz NFRANPVOBVNHQA-JKSUJKDBSA-N 1 0 425.421 3.830 40 0 IHABRO COc1ccccc1-n1cccc1[C@@H]1[C@H](c2ccccn2)NC(=S)N1CCC[NH+](C)C ZINC000223217521 557447138 /nfs/dbraw/zinc/44/71/38/557447138.db2.gz XSGGOQPFQCSGEL-XZOQPEGZSA-N 1 0 435.597 3.805 40 0 IHABRO CN(c1ccccc1F)S(=O)(=O)c1cccc(C(=O)NCCC[NH+]2CCCCCC2)c1 ZINC000224158670 557568249 /nfs/dbraw/zinc/56/82/49/557568249.db2.gz DZGZNFDUARIYMG-UHFFFAOYSA-N 1 0 447.576 3.647 40 0 IHABRO CC1CC[NH+](CCCNC(=O)c2cccc(S(=O)(=O)N(C)c3ccc(F)cc3)c2)CC1 ZINC000224174707 557570644 /nfs/dbraw/zinc/57/06/44/557570644.db2.gz LAMRYFAXEJYSAU-UHFFFAOYSA-N 1 0 447.576 3.503 40 0 IHABRO CC[C@@H]1CCCC[N@@H+]1CCCNC(=O)c1ccc(N(C)S(=O)(=O)c2cccs2)cc1 ZINC000224185282 557572534 /nfs/dbraw/zinc/57/25/34/557572534.db2.gz BPMPBPAQNQDSFA-LJQANCHMSA-N 1 0 449.642 3.958 40 0 IHABRO COc1cc(C[NH+]2CCC(NC(=S)Nc3ccc(F)cc3)CC2)cc(OC)c1OC ZINC000225227927 557702628 /nfs/dbraw/zinc/70/26/28/557702628.db2.gz NDFFBYCPKJLYOD-UHFFFAOYSA-N 1 0 433.549 3.803 40 0 IHABRO C[C@@H]1CC[C@@H]2[N@H+](C1)C[C@@H]1[C@@H]3C[C@@H]4[C@H](CC(=O)[C@@H]5C[C@H](O)CC[C@]45C)[C@@H]3CC[C@@H]1[C@@]2(C)O ZINC000242522388 557847771 /nfs/dbraw/zinc/84/77/71/557847771.db2.gz IQDIERHFZVCNRZ-PIGRYFRLSA-N 1 0 429.645 3.886 40 0 IHABRO COC(=O)[C@H]1CN(C(=O)[C@H]2CCC[N@H+](Cc3ccc(Cl)cc3)C2)c2ccccc2O1 ZINC000260825648 557858200 /nfs/dbraw/zinc/85/82/00/557858200.db2.gz IOUMJKRXAIVOLK-LAUBAEHRSA-N 1 0 428.916 3.519 40 0 IHABRO CC[C@@H]1c2ccc(O)c3c2[C@]24CC[N@@H+](C)[C@H]1[C@]21C=C[C@@](OC)([C@H](C(C)(C)O)C1)[C@@]4(C)O3 ZINC000253505434 560037615 /nfs/dbraw/zinc/03/76/15/560037615.db2.gz WFNORGSBXRKKDN-IRUPWCJPSA-N 1 0 425.569 3.725 40 0 biogenic,in-vitro IHABRO Cc1cccc(OC[C@]2(O)COCC[N@H+](C[C@@]3(O)CC[C@H](c4ccccc4)CC3)C2)c1 ZINC000585288277 568619261 /nfs/dbraw/zinc/61/92/61/568619261.db2.gz ZWORZDLSCSHYNP-DMTNHVFBSA-N 1 0 425.569 3.526 40 0 IHABRO Cc1cccc(C[N@@H+]2CC[C@H](c3cc4nc(C)c(CCC(=O)NC5CC5)c(C)n4n3)C2)c1 ZINC000257244510 568685898 /nfs/dbraw/zinc/68/58/98/568685898.db2.gz ILRAVZDUZSQBNO-NRFANRHFSA-N 1 0 431.584 3.855 40 0 IHABRO CNc1nc([C@H]2CC[N@H+](Cc3cccc(OC4CCCC4)c3)C2)nc2c1CN(C(C)=O)CC2 ZINC000257262784 568694428 /nfs/dbraw/zinc/69/44/28/568694428.db2.gz LMXBAVJPTIFOBR-FQEVSTJZSA-N 1 0 449.599 3.734 40 0 IHABRO C[N@@H+]1[C@H](Cc2ccccc2)[C@@H]2C[C@@]3(C)[C@H](CCCC[C@@H]13)N2S(=O)(=O)c1cccnc1 ZINC000257262659 568694463 /nfs/dbraw/zinc/69/44/63/568694463.db2.gz LMHFZUQJRWAVQI-QWQGWLCTSA-N 1 0 425.598 3.719 40 0 IHABRO COc1ccc(Nc2cc(C)[nH+]c([C@H]3CCN(C(=O)Cn4nnc5ccccc54)C3)c2)cc1 ZINC000257293935 568708553 /nfs/dbraw/zinc/70/85/53/568708553.db2.gz QRTLWSIMQMKFAG-SFHVURJKSA-N 1 0 442.523 3.903 40 0 IHABRO COc1cccc(Nc2cc(C)[nH+]c([C@H]3CCN(C(=O)CCCN4CCCC4=O)C3)c2)c1 ZINC000257296729 568709798 /nfs/dbraw/zinc/70/97/98/568709798.db2.gz REDSHVOYANEFLB-IBGZPJMESA-N 1 0 436.556 3.861 40 0 IHABRO CN1C(=O)CCC[C@]12C[N@H+](CC(=O)N1CCCc3ccccc31)C[C@H]2c1ccc(F)cc1 ZINC000257307369 568714331 /nfs/dbraw/zinc/71/43/31/568714331.db2.gz SYIFXZDVYLNHOO-BKMJKUGQSA-N 1 0 435.543 3.585 40 0 IHABRO O=C(NCCn1nc([C@@H]2CCC[N@@H+](Cc3cccc(F)c3F)C2)c2cccnc21)C1CC1 ZINC000257325214 568722589 /nfs/dbraw/zinc/72/25/89/568722589.db2.gz WRYUOUNQTBWKME-GOSISDBHSA-N 1 0 439.510 3.615 40 0 IHABRO O=C(CC1CCCC1)N1CCC[C@@]2(CN(c3ncccn3)CC23C[NH+](CC2CC2)C3)CC1 ZINC000306123405 568762836 /nfs/dbraw/zinc/76/28/36/568762836.db2.gz AMDJTSIJVHYHKP-VWLOTQADSA-N 1 0 437.632 3.588 40 0 IHABRO Cc1nc(CN2CC[C@]3(C[N@@H+](Cc4ccoc4)C[C@@H]3c3cn(C(C)C)cn3)C2=O)cs1 ZINC000306124982 568763517 /nfs/dbraw/zinc/76/35/17/568763517.db2.gz CDUQUZQRBVISDK-NFBKMPQASA-N 1 0 439.585 3.840 40 0 IHABRO COCCN1CC[C@]2(C[N@H+](Cc3ccc(Cl)cc3)C[C@@H]2c2cn(C(C)C)cn2)C1=O ZINC000306125216 568763654 /nfs/dbraw/zinc/76/36/54/568763654.db2.gz CJQSKGUPFAVBAU-NFBKMPQASA-N 1 0 430.980 3.582 40 0 IHABRO Cc1ccsc1C[N@@H+]1C[C@@H](c2cccnc2)[C@]2(C1)OCCN(Cc1ccsc1)C2=O ZINC000306128626 568765527 /nfs/dbraw/zinc/76/55/27/568765527.db2.gz HGHWWYJQVDDHLF-REWPJTCUSA-N 1 0 439.606 3.910 40 0 IHABRO CC(C)n1cnc([C@@H]2C[N@H+](Cc3ccsc3)C[C@@]23CCN(Cc2ccncc2)C3=O)c1 ZINC000306139318 568771260 /nfs/dbraw/zinc/77/12/60/568771260.db2.gz SUOHZGZVYLOBHQ-URXFXBBRSA-N 1 0 435.597 3.939 40 0 IHABRO C[NH+](C)CCNc1nc(Nc2ccc(Cl)c(C(F)(F)F)c2)cc(C(F)(F)F)n1 ZINC000328975502 568808099 /nfs/dbraw/zinc/80/80/99/568808099.db2.gz FLFAYFYFGIECMS-UHFFFAOYSA-N 1 0 427.780 3.729 40 0 IHABRO Cc1ccc(Nc2cc(-c3cccnc3)nc(NCCC[NH+](C)C)n2)cc1C(F)(F)F ZINC000329008970 568809331 /nfs/dbraw/zinc/80/93/31/568809331.db2.gz LTSBRVJLMMXLHN-UHFFFAOYSA-N 1 0 430.478 3.817 40 0 IHABRO C[NH+](C)CCNc1nc(Nc2ccc(C(F)(F)F)cc2Cl)cc(-c2ccccn2)n1 ZINC000329062323 568810753 /nfs/dbraw/zinc/81/07/53/568810753.db2.gz WWRTZKCGYKBBRG-UHFFFAOYSA-N 1 0 436.869 3.772 40 0 IHABRO O=S1(=O)CC[C@@H](N(CC[NH2+]Cc2cccc(Cl)c2)Cc2ccc(Cl)cc2)C1 ZINC000575421392 568863129 /nfs/dbraw/zinc/86/31/29/568863129.db2.gz PZQXPLIHRWFUPJ-HXUWFJFHSA-N 1 0 427.397 3.772 40 0 IHABRO O=C(c1ccccc1F)N1CCc2c(=O)[nH]c([C@H]3CC[N@H+](C[C@@H]4CC=CCC4)C3)nc2C1 ZINC000247798799 569206150 /nfs/dbraw/zinc/20/61/50/569206150.db2.gz DSJRLLXGMSUEIF-MSOLQXFVSA-N 1 0 436.531 3.665 40 0 IHABRO Cc1ccc2[nH]c(=O)c([C@@H](c3nnnn3C3CCCCC3)N3CC[N@@H+]4CCC[C@H]4C3)cc2c1 ZINC000253499119 569208647 /nfs/dbraw/zinc/20/86/47/569208647.db2.gz PDTZOUQQAWYXDX-REWPJTCUSA-N 1 0 447.587 3.610 40 0 IHABRO C[C@@H]1CC[C@H]2[C@H](C)[C@H]3CC[C@@]4(O)[C@@H]5C[C@@H](O)[C@H]6C[C@@H](O)CC[C@@]6(C)[C@H]5C[C@H]4[C@@H]3C[N@@H+]2C1 ZINC000252694632 569210926 /nfs/dbraw/zinc/21/09/26/569210926.db2.gz NQGYOUYEGZOZBN-ODGHNUJJSA-N 1 0 431.661 3.678 40 0 biogenic IHABRO COCCNC(=O)c1ccccc1NC(=O)C1CC[NH+](Cc2cccc(Cl)c2)CC1 ZINC000009062670 569219643 /nfs/dbraw/zinc/21/96/43/569219643.db2.gz UHSPMJMKARXQEG-UHFFFAOYSA-N 1 0 429.948 3.567 40 0 IHABRO COc1cc(C)c(C[N@@H+]2CC[C@H](c3nc(N(C)C)ncc3-c3cnn(C)c3)C2)c(C)c1C ZINC000019693189 569228562 /nfs/dbraw/zinc/22/85/62/569228562.db2.gz SEELMRWDXSCVCY-IBGZPJMESA-N 1 0 434.588 3.866 40 0 IHABRO CN(C)C(=O)c1sc2ncccc2c1[C@H]1CCN(C(=O)CCC[NH+]2CCCCCC2)C1 ZINC000019702312 569231945 /nfs/dbraw/zinc/23/19/45/569231945.db2.gz LYMZCAISCDMPAU-SFHVURJKSA-N 1 0 442.629 3.970 40 0 IHABRO CC[N@H+](CC(=O)N1CCCC1)[C@@H]1CCO[C@H](c2ccc(C(=O)Nc3nccs3)cc2)C1 ZINC000019712666 569235351 /nfs/dbraw/zinc/23/53/51/569235351.db2.gz OKYGRAKKPIQQPY-UXHICEINSA-N 1 0 442.585 3.560 40 0 IHABRO CCN(CC)C(=O)C[N@@H+]1CC[C@H]2[C@H]1CCCCC(=O)N2Cc1cccc(C(F)(F)F)c1 ZINC000019713156 569235389 /nfs/dbraw/zinc/23/53/89/569235389.db2.gz JGXMMONBIFOBHZ-UXHICEINSA-N 1 0 439.522 3.919 40 0 IHABRO Nc1nn(CC(=O)c2cc(C(F)(F)F)ccc2Cl)c(=S)n1Nc1cc[nH+]cc1 ZINC000028535045 569410979 /nfs/dbraw/zinc/41/09/79/569410979.db2.gz YGNGIABWLSHKHM-UHFFFAOYSA-N 1 0 428.827 3.822 40 0 IHABRO CC(C)(C)OC(=O)N[C@]1(C[NH3+])[C@H](c2ccccc2)[C@@H]1S(=O)(=O)c1ccc(Cl)cc1 ZINC000218058954 569456173 /nfs/dbraw/zinc/45/61/73/569456173.db2.gz WAPZTEYKJAHIHL-LVCYWYKZSA-N 1 0 436.961 3.502 40 0 IHABRO CC(C)(C)OC(=O)N[C@@]1(C[NH3+])[C@@H](c2ccccc2)[C@@H]1S(=O)(=O)c1ccc(Cl)cc1 ZINC000218059022 569456217 /nfs/dbraw/zinc/45/62/17/569456217.db2.gz WAPZTEYKJAHIHL-WFXMLNOXSA-N 1 0 436.961 3.502 40 0 IHABRO CCC[C@](C)(O)[C@H]1C[C@]23C=C[C@]1(OC)[C@@]1(C)Oc4c5c(ccc4O)C[C@H]2[N@@H+](C)CC[C@]513 ZINC000096316389 291367065 /nfs/dbraw/zinc/36/70/65/291367065.db2.gz GGSNWFNWEAZKML-BPJYJMSRSA-N 1 0 425.569 3.554 40 0 biogenic,in-vitro IHABRO CCC(CC)C(=O)N1CCC(O)(c2csc(CN3CCc4ccccc4C3)n2)CC1 ZINC000225474605 291366229 /nfs/dbraw/zinc/36/62/29/291366229.db2.gz OTSCWAGGSMKPMA-UHFFFAOYSA-N 1 0 427.614 3.948 40 0 biogenic,in-vitro IHABRO CN(C)c1ccc(C(=O)NC[C@H]2C[C@@H]3CC[N@@H+]2C[C@@H]3c2cc(-c3ccccc3)nn2C)cc1 ZINC000008635321 291367882 /nfs/dbraw/zinc/36/78/82/291367882.db2.gz FPZUWICWECAIKT-QTJGBDASSA-N 1 0 443.595 3.761 40 0 biogenic,in-vitro IHABRO COc1ccc(C[N@@H+]2C[C@@H]3CN(C(=O)Nc4ccc(F)cc4)CCN3C(C)(C)C2)cc1 ZINC000253395740 291371108 /nfs/dbraw/zinc/37/11/08/291371108.db2.gz CJDZGOQXLPKJPH-OAQYLSRUSA-N 1 0 426.536 3.647 40 0 biogenic,in-vitro IHABRO CCC(=O)c1ccc2c(c1)N(CCCN1CC[NH+](CCO)CC1)c1ccccc1S2 ZINC000022446644 521250328 /nfs/dbraw/zinc/25/03/28/521250328.db2.gz XZSMZRXAEFNJCU-UHFFFAOYSA-N 1 0 425.598 3.882 40 0 world IHABRO COc1cc(C[NH+]2CCC(c3nc(-c4cccnc4)cc(=O)[nH]3)CC2)cc(OC)c1OC ZINC000012234351 522369105 /nfs/dbraw/zinc/36/91/05/522369105.db2.gz XBSHZNHYSPMXSN-UHFFFAOYSA-N 1 0 436.512 3.650 40 0 IHABRO COc1cc(C[NH+]2CCC(c3nc(-c4ccncc4)cc(=O)[nH]3)CC2)cc(OC)c1OC ZINC000012327766 522370984 /nfs/dbraw/zinc/37/09/84/522370984.db2.gz PXIVEJPUQNGUTE-UHFFFAOYSA-N 1 0 436.512 3.650 40 0 IHABRO COc1cc2cc(CN(CCC[NH+](C)C)C(=O)Nc3ccccc3)c(=O)[nH]c2cc1OC ZINC000012709020 523057875 /nfs/dbraw/zinc/05/78/75/523057875.db2.gz JQPZPRDXNXHUSC-UHFFFAOYSA-N 1 0 438.528 3.531 40 0 IHABRO CC[N@@H+]1CCC[C@H]1CN(Cc1cc2cc3c(cc2[nH]c1=O)OCO3)C(=O)Nc1ccccc1 ZINC000001342309 555691160 /nfs/dbraw/zinc/69/11/60/555691160.db2.gz XOXXUBSUXBBLRM-FQEVSTJZSA-N 1 0 448.523 3.775 40 0 IHABRO CCOC(=O)c1ccc(NC(=O)[C@H]2C[C@@H](CC(C)C)[NH2+][C@]23C(=O)Nc2ccc(C)cc23)cc1 ZINC000009058974 556243588 /nfs/dbraw/zinc/24/35/88/556243588.db2.gz VORDSJCBYIFJSS-KCPMXOJXSA-N 1 0 449.551 3.982 40 0 IHABRO COc1ccc(C[N@@H+]2CCC[C@H](c3nn(CCNC(C)=O)c4ncccc34)C2)c(C)c1C ZINC000012671356 556409136 /nfs/dbraw/zinc/40/91/36/556409136.db2.gz XOUGNCQKAJEJJE-NRFANRHFSA-N 1 0 435.572 3.572 40 0 IHABRO Cc1ccccc1C[NH+]1CCC(C(=O)Nc2ccccc2C(=O)NC[C@@H]2CCCO2)CC1 ZINC000039751487 556438742 /nfs/dbraw/zinc/43/87/42/556438742.db2.gz DAYRNFJLAGZARM-QFIPXVFZSA-N 1 0 435.568 3.755 40 0 IHABRO O=C(Nc1ccccc1C(=O)N1CCOCC1)[C@H]1CCC[N@@H+](Cc2ccccc2Cl)C1 ZINC000030939804 556515945 /nfs/dbraw/zinc/51/59/45/556515945.db2.gz MRBTTYBGNLVBBN-IBGZPJMESA-N 1 0 441.959 3.663 40 0 IHABRO CCn1ncc(-c2noc3nc(C4CC4)cc(C(=O)NCCC4CC[NH+](C)CC4)c32)c1C ZINC000036619497 556524264 /nfs/dbraw/zinc/52/42/64/556524264.db2.gz UKSNXNKLVALJRI-UHFFFAOYSA-N 1 0 436.560 3.754 40 0 IHABRO C[C@H]1C[C@H](C)C[NH+](CCCNC(=O)c2ccc(NS(=O)(=O)c3ccccc3)cc2)C1 ZINC000013648202 556544789 /nfs/dbraw/zinc/54/47/89/556544789.db2.gz CAJUGKHOCZYFGS-OALUTQOASA-N 1 0 429.586 3.585 40 0 IHABRO COc1cc(C[NH2+]CCc2ccc(S(N)(=O)=O)cc2)ccc1OCc1cccc(C)c1 ZINC000016349343 556602031 /nfs/dbraw/zinc/60/20/31/556602031.db2.gz LOTJDFWHHLROCG-UHFFFAOYSA-N 1 0 440.565 3.562 40 0 IHABRO O=C1c2cccc3c(N4CC[NH2+]CC4)ccc(c23)C(=O)N1c1cccc(Br)c1 ZINC000016386219 556604295 /nfs/dbraw/zinc/60/42/95/556604295.db2.gz NAHWVLCDLQLIPX-UHFFFAOYSA-N 1 0 436.309 3.813 40 0 IHABRO CCOc1cc(C[NH2+]CCc2ccc(OC)c(OC)c2)ccc1OCC(=O)NC(C)(C)C ZINC000016688917 556627028 /nfs/dbraw/zinc/62/70/28/556627028.db2.gz KYCLFFJTRQCXGF-UHFFFAOYSA-N 1 0 444.572 3.728 40 0 IHABRO CC[C@H](NC(=O)C1CC[NH+](Cc2ccc(C)cc2)CC1)c1ccc(S(C)(=O)=O)cc1 ZINC000044856975 556672905 /nfs/dbraw/zinc/67/29/05/556672905.db2.gz HHACRKPUAAZAHP-QHCPKHFHSA-N 1 0 428.598 3.878 40 0 IHABRO O=C(C[C@@H]1CCCCO1)N1CCCC[C@H]1c1nc2c(c(=O)[nH]1)CC[N@@H+](C1CCCCC1)C2 ZINC000019014869 556692028 /nfs/dbraw/zinc/69/20/28/556692028.db2.gz WXPNYVUTICKDGZ-UGKGYDQZSA-N 1 0 442.604 3.886 40 0 IHABRO C[C@H](C(=O)N1CCC[C@H]([C@@H]2C[C@H](C(F)F)n3nc(C(C)(C)C)cc3N2)C1)[NH+]1CCCC1 ZINC000019078266 556695573 /nfs/dbraw/zinc/69/55/73/556695573.db2.gz MSXGFFFIKZDDKB-VSZNYVQBSA-N 1 0 437.579 3.894 40 0 IHABRO C[C@@H](C(=O)c1ccc(F)cc1)N1CCC(O)(C[N@@H+]2CCCC[C@@H]2c2cccnc2)CC1 ZINC000019080828 556695836 /nfs/dbraw/zinc/69/58/36/556695836.db2.gz CDHKEHPWTKXFLB-WMZHIEFXSA-N 1 0 425.548 3.846 40 0 IHABRO Cc1ccc(C(=O)N2CCc3nc([C@H]4CCC[N@@H+]4C4CCCCC4)[nH]c(=O)c3C2)s1 ZINC000019217029 556712541 /nfs/dbraw/zinc/71/25/41/556712541.db2.gz LBGHUHADMHABPQ-LJQANCHMSA-N 1 0 426.586 3.808 40 0 IHABRO O=C(c1ccccc1CN1CCOCC1)N1CCCC[C@H]2C[N@H+](Cc3ccccc3)C[C@H]21 ZINC000257262700 556712699 /nfs/dbraw/zinc/71/26/99/556712699.db2.gz LMMDZQNUNWQPRB-AZGAKELHSA-N 1 0 433.596 3.646 40 0 IHABRO COc1ccc(C[N@@H+]2CC[C@H]3[C@@H](C2)[C@H](c2cccc(C)c2)CN3C(C)=O)c(OC)c1OC ZINC000019235214 556719696 /nfs/dbraw/zinc/71/96/96/556719696.db2.gz XHBMZGPLLDTCGB-VABKMULXSA-N 1 0 438.568 3.857 40 0 IHABRO Cc1cccc2[nH]c(C(=O)N3CCCC[C@@H]3c3nc4c(c(=O)[nH]3)C[N@H+](C(C)C)CC4)cc21 ZINC000019236671 556721225 /nfs/dbraw/zinc/72/12/25/556721225.db2.gz GYEBSURTENLBON-JOCHJYFZSA-N 1 0 433.556 3.694 40 0 IHABRO Cc1ccccc1C[N@H+]1CCC[C@@H](c2nc(N3CCN(C)CC3)ncc2-c2ccncc2)C1 ZINC000019237178 556722170 /nfs/dbraw/zinc/72/21/70/556722170.db2.gz UBEIEZIFIYGRSU-XMMPIXPASA-N 1 0 442.611 3.978 40 0 IHABRO Cc1ccccc1-c1ncc(C[N@@H+]2CC=CC[C@@]3(C(=O)N4CCN(C)CC4)CCC[C@@H]23)cn1 ZINC000019237540 556722393 /nfs/dbraw/zinc/72/23/93/556722393.db2.gz URXQMLRSSMRDIF-SHQCIBLASA-N 1 0 445.611 3.527 40 0 IHABRO Cc1ccsc1C[N@@H+]1CCc2nc([C@@H]3CCCN3C(=O)[C@H]3CC=CCC3)[nH]c(=O)c2C1 ZINC000019238664 556723816 /nfs/dbraw/zinc/72/38/16/556723816.db2.gz DTAQOTVZXUPCDE-PXNSSMCTSA-N 1 0 438.597 3.718 40 0 IHABRO CC(C)[N@@H+]1CCc2c(=O)[nH]c([C@@H]3CCCN3C(=O)c3cc4cc(F)ccc4n3C)nc2C1 ZINC000019448405 556757856 /nfs/dbraw/zinc/75/78/56/556757856.db2.gz HPXDFKPDHYCNLK-FQEVSTJZSA-N 1 0 437.519 3.557 40 0 IHABRO C[C@H]1CCCC[N@@H+]1CCC(=O)NCc1ccc(-c2ccnc3nc(C(F)(F)F)nn32)cc1 ZINC000019496370 556769015 /nfs/dbraw/zinc/76/90/15/556769015.db2.gz ALNVTPUTLPULEU-HNNXBMFYSA-N 1 0 446.477 3.691 40 0 IHABRO COc1cccc(C[N@@H+]2CCC[C@H](c3cc(C(=O)N4CCC(C)CC4)on3)C2)c1OC ZINC000019496755 556769205 /nfs/dbraw/zinc/76/92/05/556769205.db2.gz AWQIEMHJCPZYPW-SFHVURJKSA-N 1 0 427.545 3.944 40 0 IHABRO CCOc1ncc(C2(O)CC[NH+](Cc3c(OC)ccc4ccccc43)CC2)c(OCC)n1 ZINC000019531711 556792298 /nfs/dbraw/zinc/79/22/98/556792298.db2.gz QIAQZXZRMVOVJC-UHFFFAOYSA-N 1 0 437.540 3.919 40 0 IHABRO COc1ccc(OC)c(C[NH+]2CCC([C@@H](NC(=O)c3ccccn3)c3ccccn3)CC2)c1 ZINC000019551467 556795664 /nfs/dbraw/zinc/79/56/64/556795664.db2.gz ZOHODIDTIQEUCD-RUZDIDTESA-N 1 0 446.551 3.877 40 0 IHABRO COc1ccc(C[N@@H+]2CCC[C@H](c3n[nH]cc3-c3ccnc(N4CCCC4)n3)C2)c(F)c1 ZINC000019551765 556795981 /nfs/dbraw/zinc/79/59/81/556795981.db2.gz QSUSPBGBAFDRRF-SFHVURJKSA-N 1 0 436.535 3.994 40 0 IHABRO Cc1c(C[N@H+]2CCC[C@@](Cc3cccc(-c4cccnc4)c3)(C(=O)N(C)C)C2)cnn1C ZINC000019553626 556797369 /nfs/dbraw/zinc/79/73/69/556797369.db2.gz ROKYWDCPQFWCIV-SANMLTNESA-N 1 0 431.584 3.704 40 0 IHABRO COc1c(C[N@@H+]2CCC[C@](Cc3ccc(-c4ccccc4)cc3)(C(N)=O)C2)c(C)nn1C ZINC000019577953 556815534 /nfs/dbraw/zinc/81/55/34/556815534.db2.gz WONMOBFJAGAMQU-AREMUKBSSA-N 1 0 432.568 3.714 40 0 IHABRO CCn1ccnc1C[N@@H+]1CC[C@@](Cc2ccc(-c3ccncc3)cc2)(C(=O)NC(C)C)C1 ZINC000019578056 556815703 /nfs/dbraw/zinc/81/57/03/556815703.db2.gz JIORYCGDWXWEFV-SANMLTNESA-N 1 0 431.584 3.924 40 0 IHABRO COc1ccc2c(c1)c([C@H](O)C[NH+]1CCC3(CC1)C[C@@H](O)c1ccccc1O3)c(C)n2C ZINC000019581540 556819605 /nfs/dbraw/zinc/81/96/05/556819605.db2.gz LWWKYMNXUATLNO-DHIUTWEWSA-N 1 0 436.552 3.879 40 0 IHABRO CC[NH+](CC)CCCN(Cc1cc2ccc(OC)cc2[nH]c1=O)C(=S)NCC(C)C ZINC000004162023 556820299 /nfs/dbraw/zinc/82/02/99/556820299.db2.gz HVTMESMBQHDNIE-UHFFFAOYSA-N 1 0 432.634 3.601 40 0 IHABRO COCc1ccc(OC)c(C[N@@H+]2CCC[C@H]([C@@H]3C[C@H](C(F)(F)F)n4ncnc4N3)C2)c1 ZINC000019594341 556829962 /nfs/dbraw/zinc/82/99/62/556829962.db2.gz FOKXKGDTTXVOHN-VDZJLULYSA-N 1 0 439.482 3.633 40 0 IHABRO Cc1ccc2cc(CN(Cc3cccs3)C(=S)NCCC[NH+](C)C)c(=O)[nH]c2c1 ZINC000006409748 556835140 /nfs/dbraw/zinc/83/51/40/556835140.db2.gz ZDBUQCJZTONGIN-UHFFFAOYSA-N 1 0 428.627 3.726 40 0 IHABRO COc1ccccc1NC(=S)N(CCC[NH+](C)C)Cc1cc2cccc(C)c2[nH]c1=O ZINC000006443336 556836224 /nfs/dbraw/zinc/83/62/24/556836224.db2.gz AXHUKSCPZMCEDD-UHFFFAOYSA-N 1 0 438.597 3.996 40 0 IHABRO Cc1cccc(C[NH+]2CCC(c3nc(N(C)C)ncc3-c3cccc(C(N)=O)c3)CC2)c1 ZINC000019687669 556842212 /nfs/dbraw/zinc/84/22/12/556842212.db2.gz FFMPCYYKJFSDRU-UHFFFAOYSA-N 1 0 429.568 3.997 40 0 IHABRO Cc1ccc(-c2ncc(C[NH+]3CCC(c4nc(C)c5c(n4)N(C)C(=O)CC5)CC3)cn2)cc1 ZINC000019739357 556877523 /nfs/dbraw/zinc/87/75/23/556877523.db2.gz WZJPENIASKRIEE-UHFFFAOYSA-N 1 0 442.567 3.839 40 0 IHABRO Cc1c(C[NH+]2CCC(c3nc(C)c4c(n3)N(C)C(=O)CC4)CC2)c(-c2ccccc2)nn1C ZINC000019739326 556877570 /nfs/dbraw/zinc/87/75/70/556877570.db2.gz LDWOVSHMWCPAFL-UHFFFAOYSA-N 1 0 444.583 3.783 40 0 IHABRO C[C@@]1(C2CC[NH+](CC(=O)N3CCCCC3)CC2)CCCCN(Cc2ccccc2)C1=O ZINC000019744112 556889748 /nfs/dbraw/zinc/88/97/48/556889748.db2.gz FVRQJNKTULXFNO-SANMLTNESA-N 1 0 425.617 3.930 40 0 IHABRO COc1cc(C)ccc1C[NH+]1CCC(Cc2nn(C)cc2C(=O)NCc2ccccn2)CC1 ZINC000019756672 556900618 /nfs/dbraw/zinc/90/06/18/556900618.db2.gz VDICVMOEHOCJLB-UHFFFAOYSA-N 1 0 447.583 3.517 40 0 IHABRO COc1c(C)cccc1C[NH+]1CCC(Cc2nn(C)cc2C(=O)NCc2ccccn2)CC1 ZINC000019756725 556900749 /nfs/dbraw/zinc/90/07/49/556900749.db2.gz AJZXZZHQZVCMHL-UHFFFAOYSA-N 1 0 447.583 3.517 40 0 IHABRO O=C(NCCO)c1cc([C@@H]2CC[N@H+](Cc3cnn(C4CCCCC4)c3)C2)nc2ccccc21 ZINC000019761725 556905293 /nfs/dbraw/zinc/90/52/93/556905293.db2.gz CKGYPRAULOEPIM-HXUWFJFHSA-N 1 0 447.583 3.648 40 0 IHABRO COc1ccc(-c2ncc(C[N@@H+]3CC[C@H](c4cc(C(N)=O)c5ccccc5n4)C3)cn2)cc1 ZINC000019761917 556905889 /nfs/dbraw/zinc/90/58/89/556905889.db2.gz RELJHKCWLMWACQ-IBGZPJMESA-N 1 0 439.519 3.789 40 0 IHABRO CCn1ncc(C[N@@H+]2CCC[C@@H]([C@H](NC(=O)c3ccccc3OC)c3ccccn3)C2)c1C ZINC000072330541 556906306 /nfs/dbraw/zinc/90/63/06/556906306.db2.gz ZMWMGFAFRVEDCI-NLFFAJNJSA-N 1 0 447.583 3.998 40 0 IHABRO Cc1nc([C@@H]2CCC[N@H+](CCOc3ccc(F)cc3)C2)ncc1C(=O)N1CCCCC1 ZINC000019763181 556907910 /nfs/dbraw/zinc/90/79/10/556907910.db2.gz QSPYCYALQKJJKQ-LJQANCHMSA-N 1 0 426.536 3.809 40 0 IHABRO COCCOc1cccc(C[N@@H+]2CCC[C@@H]2c2nc(N(C)C)ncc2-c2cc(C)no2)c1 ZINC000072341493 556914037 /nfs/dbraw/zinc/91/40/37/556914037.db2.gz DPYQTTUXJJJLTE-OAQYLSRUSA-N 1 0 437.544 3.868 40 0 IHABRO C[NH+]1CCC(C(=O)N2CCC[C@H](c3nc(N)ncc3-c3ccc(C(F)(F)F)cc3)C2)CC1 ZINC000072346258 556917836 /nfs/dbraw/zinc/91/78/36/556917836.db2.gz WWIZXGILYBVWCX-KRWDZBQOSA-N 1 0 447.505 3.792 40 0 IHABRO COCCNC(=O)c1sc2ccccc2c1[C@@H]1CC[N@H+](Cc2cccnc2N(C)C)C1 ZINC000072352309 556923970 /nfs/dbraw/zinc/92/39/70/556923970.db2.gz AXUQSGFJFQWRLM-QGZVFWFLSA-N 1 0 438.597 3.728 40 0 IHABRO COc1cc2c(cc1C[N@@H+]1CCC[C@H](c3ccc(Nc4cnccn4)cn3)C1)OCCO2 ZINC000072353460 556926927 /nfs/dbraw/zinc/92/69/27/556926927.db2.gz BUSPTUGPFFAAFU-KRWDZBQOSA-N 1 0 433.512 3.775 40 0 IHABRO Cc1ccc([C@@H]2[C@H](NC(=O)c3ccc(F)cc3)C(=O)N/[N+]2=C\c2ccc(Cl)cc2)cc1 ZINC000409052406 556930853 /nfs/dbraw/zinc/93/08/53/556930853.db2.gz DRCOGQVBNAJHDZ-NGTVUAHZSA-O 1 0 436.894 3.804 40 0 IHABRO CN1CC[NH+](Cc2ccc(-c3c[nH]nc3[C@@H]3CCCN(C(=O)OC(C)(C)C)C3)cc2)CC1 ZINC000072360814 556933256 /nfs/dbraw/zinc/93/32/56/556933256.db2.gz MXCFYXRVLCZHJJ-OAQYLSRUSA-N 1 0 439.604 3.939 40 0 IHABRO CNc1cc([C@H]2CCC[N@H+](Cc3cccc(OC(C)C)c3)C2)nc(CN(C)C(C)=O)n1 ZINC000072370137 556933979 /nfs/dbraw/zinc/93/39/79/556933979.db2.gz DUCCNYYCDAUKQY-FQEVSTJZSA-N 1 0 425.577 3.663 40 0 IHABRO COc1ccc([C@@H]2[C@H](NC(=O)c3ccc(C)cc3)C(=O)N/[N+]2=C\c2ccc(Cl)cc2)cc1 ZINC000409057310 556934601 /nfs/dbraw/zinc/93/46/01/556934601.db2.gz JRGROZKRZOXDKF-LMOLPZMTSA-O 1 0 448.930 3.673 40 0 IHABRO Cc1ccc(/C=[N+]2\NC(=O)[C@H](NC(=O)c3ccc(C)cc3)[C@@H]2c2ccc(Cl)cc2)cc1 ZINC000409057428 556934821 /nfs/dbraw/zinc/93/48/21/556934821.db2.gz PVOWQMRARWMRJT-WSBKAMHLSA-O 1 0 432.931 3.973 40 0 IHABRO COc1ccc(C(=O)N[C@@H]2C(=O)N/[N+](=C\c3ccccc3C)[C@H]2c2ccc(Cl)cc2)cc1 ZINC000409059077 556936361 /nfs/dbraw/zinc/93/63/61/556936361.db2.gz OVBONPFCSQLIQT-WAUWHALJSA-O 1 0 448.930 3.673 40 0 IHABRO COc1cccc(/C=[N+]2\NC(=O)[C@@H](NC(=O)c3cccc(C)c3)[C@H]2c2ccc(Cl)cc2)c1 ZINC000409054362 556938103 /nfs/dbraw/zinc/93/81/03/556938103.db2.gz JFWZJHMWMWGZSE-LMOLPZMTSA-O 1 0 448.930 3.673 40 0 IHABRO CCOc1ccc(/C=[N+]2\NC(=O)[C@H](NC(=O)c3ccc(F)cc3)[C@H]2c2ccc(C)cc2)cc1 ZINC000409061935 556939572 /nfs/dbraw/zinc/93/95/72/556939572.db2.gz KDVBRJJRNFFMLV-SEKQKOPYSA-O 1 0 446.502 3.549 40 0 IHABRO CCOc1ccc(/C=[N+]2\NC(=O)[C@@H](NC(=O)c3ccc(F)cc3)[C@@H]2c2ccc(C)cc2)cc1 ZINC000409061933 556939605 /nfs/dbraw/zinc/93/96/05/556939605.db2.gz KDVBRJJRNFFMLV-GXTRAYHQSA-O 1 0 446.502 3.549 40 0 IHABRO COc1ccc([C@H]2[C@H](NC(=O)c3ccc(Cl)cc3)C(=O)N/[N+]2=C\c2ccccc2C)cc1 ZINC000409061141 556943063 /nfs/dbraw/zinc/94/30/63/556943063.db2.gz WAWGTWMWIKCTCV-WAUWHALJSA-O 1 0 448.930 3.673 40 0 IHABRO COc1ccc([C@@H]2[C@H](NC(=O)c3ccc(Cl)cc3)C(=O)N/[N+]2=C\c2ccccc2C)cc1 ZINC000409061139 556943084 /nfs/dbraw/zinc/94/30/84/556943084.db2.gz WAWGTWMWIKCTCV-LMOLPZMTSA-O 1 0 448.930 3.673 40 0 IHABRO COc1ccc([C@@H]2[C@@H](NC(=O)c3ccc(Cl)cc3)C(=O)N/[N+]2=C\c2ccccc2C)cc1 ZINC000409061140 556943109 /nfs/dbraw/zinc/94/31/09/556943109.db2.gz WAWGTWMWIKCTCV-VNGKGULCSA-O 1 0 448.930 3.673 40 0 IHABRO Cc1cccc(C(=O)N[C@H]2C(=O)N/[N+](=C\c3ccc(F)cc3)[C@@H]2c2ccc(Cl)cc2)c1 ZINC000409073784 556946751 /nfs/dbraw/zinc/94/67/51/556946751.db2.gz TUNJUACKVGHJOB-MYPDDRRYSA-O 1 0 436.894 3.804 40 0 IHABRO Cc1nc(N2CCCCC2)ncc1-c1ccnc(N2CC[NH+](Cc3ccccc3)CC2)n1 ZINC000019960317 556954871 /nfs/dbraw/zinc/95/48/71/556954871.db2.gz JEZWAGUHYPBQRY-UHFFFAOYSA-N 1 0 429.572 3.555 40 0 IHABRO Cc1ccc(C(=O)NCC(=O)NC2CC[NH+](CC3(c4ccc(Cl)cc4)CCC3)CC2)o1 ZINC000072393394 556964256 /nfs/dbraw/zinc/96/42/56/556964256.db2.gz ZZPRWAGORUKHRE-UHFFFAOYSA-N 1 0 443.975 3.674 40 0 IHABRO Cc1noc(C)c1C(=O)NC[C@@H]1CC[C@H]2CN(C(=O)c3ccccc3)c3ccccc3C[N@H+]12 ZINC000585110138 557042851 /nfs/dbraw/zinc/04/28/51/557042851.db2.gz NMBWSBITNVBAJJ-VXKWHMMOSA-N 1 0 444.535 3.715 40 0 IHABRO CCCCOc1cccc(C(=O)NC(=S)Nc2ccc(N3CC[NH+](C)CC3)cc2)c1 ZINC000005946314 557145031 /nfs/dbraw/zinc/14/50/31/557145031.db2.gz WGFPGDIUWMRJOL-UHFFFAOYSA-N 1 0 426.586 3.744 40 0 IHABRO Cc1noc(C)c1C[NH+]1CCC2(CC1)COc1ccccc1S(=O)(=O)N(CC(C)C)C2 ZINC000096145154 557174035 /nfs/dbraw/zinc/17/40/35/557174035.db2.gz DBMCKLYGXLRRNR-UHFFFAOYSA-N 1 0 447.601 3.613 40 0 IHABRO COc1cc(C[NH2+]CCCSc2nnnn2C)cc(Cl)c1OCc1cccs1 ZINC000022108467 557177935 /nfs/dbraw/zinc/17/79/35/557177935.db2.gz IEFMPGKXZPVULW-UHFFFAOYSA-N 1 0 439.994 3.785 40 0 IHABRO Cc1nc(CN2CCN(C)C(=O)C23CC[NH+](Cc2ccc(C(C)C)cc2)CC3)cs1 ZINC000096230309 557184696 /nfs/dbraw/zinc/18/46/96/557184696.db2.gz QXKHERGZBXIHTQ-UHFFFAOYSA-N 1 0 426.630 3.884 40 0 IHABRO C[N@@H+]1C[C@H]2C3(CC[C@@]2(C(=O)N2CCCC2)C1)CCN(C(=O)Nc1ccc(Cl)cc1)CC3 ZINC000096262435 557189881 /nfs/dbraw/zinc/18/98/81/557189881.db2.gz PZOMXQPOZHOQFZ-GBXCKJPGSA-N 1 0 445.007 3.918 40 0 IHABRO Cn1cc(-c2cnc(Nc3ccccc3)nc2)cc1C(=O)N1CCN(c2cc[nH+]cc2)CC1 ZINC000096266344 557192351 /nfs/dbraw/zinc/19/23/51/557192351.db2.gz YCOWGSFKKNLGMO-UHFFFAOYSA-N 1 0 439.523 3.583 40 0 IHABRO Cc1cc(C(=O)NCCC[NH+]2CCC(C)CC2)ccc1NS(=O)(=O)c1ccccc1 ZINC000010112537 557205273 /nfs/dbraw/zinc/20/52/73/557205273.db2.gz VNJWDJJPCLXWOL-UHFFFAOYSA-N 1 0 429.586 3.648 40 0 IHABRO Cc1cc(C)n(CCOc2cccc(C[N@@H+]3CCC[C@](O)(COc4ccccc4)C3)c2)n1 ZINC000585272255 557217239 /nfs/dbraw/zinc/21/72/39/557217239.db2.gz ROYOQLDPJLDGCM-AREMUKBSSA-N 1 0 435.568 3.985 40 0 IHABRO CC(=O)N1CC[N@@H+]([C@H]2CC[C@H](c3ccccc3)CC2)C[C@@](O)(COc2ccc(C)cc2)C1 ZINC000585281872 557220130 /nfs/dbraw/zinc/22/01/30/557220130.db2.gz DEUUIUORUBUBPJ-RGSZASNESA-N 1 0 436.596 3.995 40 0 IHABRO CCN1C[C@]2(CC1=O)CN(C(=O)Nc1ccccc1)CC[N@H+](Cc1ccc(C)s1)C2 ZINC000097952815 557230539 /nfs/dbraw/zinc/23/05/39/557230539.db2.gz OZAPCCJMLKTHNY-HSZRJFAPSA-N 1 0 426.586 3.645 40 0 IHABRO COc1ccc(-c2noc(CN(C)C(=O)C3CC[NH+](Cc4ccc(C)cc4)CC3)n2)cc1 ZINC000219409209 557243108 /nfs/dbraw/zinc/24/31/08/557243108.db2.gz ZNCCKFUCJYRKAX-UHFFFAOYSA-N 1 0 434.540 3.924 40 0 IHABRO [NH3+][C@H](C(=O)NC[C@H]1CC[C@H](c2ccnc(Nc3ccc(F)cn3)n2)CC1)c1ccccc1 ZINC000100708860 557270673 /nfs/dbraw/zinc/27/06/73/557270673.db2.gz DCLRZWISRJFEIB-JKSBSHDWSA-N 1 0 434.519 3.844 40 0 IHABRO Cc1cc(-c2cnc(C)nc2[C@H]2CC[C@H](CNC(=O)C[NH+]3CCC(C)CC3)CC2)on1 ZINC000100743649 557274296 /nfs/dbraw/zinc/27/42/96/557274296.db2.gz RXZIHDMFUHADNM-BGYRXZFFSA-N 1 0 425.577 3.870 40 0 IHABRO CCOc1ccc(-n2cccc2[C@@H]2[C@@H](c3ccccn3)NC(=S)N2CC[NH+](C)C)cc1 ZINC000223279969 557454996 /nfs/dbraw/zinc/45/49/96/557454996.db2.gz RLPIIBPRDLKKFZ-DHIUTWEWSA-N 1 0 435.597 3.805 40 0 IHABRO Cc1ccc(S(=O)(=O)N(C)c2cccc(C(=O)NCCC[NH+]3CCC(C)CC3)c2)cc1 ZINC000224262753 557582399 /nfs/dbraw/zinc/58/23/99/557582399.db2.gz LADHIJLHVZBVMQ-UHFFFAOYSA-N 1 0 443.613 3.672 40 0 IHABRO Cc1ccc(C(=O)NCCC[N@H+]2CCC[C@@H](C)C2)cc1N(C)S(=O)(=O)c1ccccc1 ZINC000224301468 557587639 /nfs/dbraw/zinc/58/76/39/557587639.db2.gz IXRXBQICDJJBFJ-LJQANCHMSA-N 1 0 443.613 3.672 40 0 IHABRO CCN(c1ccc(C(=O)NCCC[NH+]2CCCCCC2)cc1)S(=O)(=O)c1ccccc1 ZINC000224362208 557597953 /nfs/dbraw/zinc/59/79/53/557597953.db2.gz PEYSYJQDKKBBLV-UHFFFAOYSA-N 1 0 443.613 3.898 40 0 IHABRO CCN(c1ccc(C(=O)NCc2ccc(C[NH+]3CCCCC3)cc2)cc1)S(=O)(=O)CC ZINC000224533430 557617591 /nfs/dbraw/zinc/61/75/91/557617591.db2.gz YTZODVKIEDMYQP-UHFFFAOYSA-N 1 0 443.613 3.779 40 0 IHABRO COc1ccccc1NC(=S)NC1CC[NH+](Cc2cc(OC)c(OC)c(OC)c2)CC1 ZINC000225228199 557702564 /nfs/dbraw/zinc/70/25/64/557702564.db2.gz YEAJAKVWZGQTJU-UHFFFAOYSA-N 1 0 445.585 3.672 40 0 IHABRO CC(C)(C)c1ccc(-c2cn(C[C@H]3C[C@H]4CC[N@@H+]3C[C@@H]4C(=O)NCc3ccco3)nn2)cc1 ZINC000008297626 560108510 /nfs/dbraw/zinc/10/85/10/560108510.db2.gz JFYPCOMTCPKZLT-LSWJPFSZSA-N 1 0 447.583 3.862 40 0 biogenic,in-vitro IHABRO C[NH+]1CCN(c2cc(C(=O)N3CCC[C@@H](Cc4cccc5cccnc54)CC3)ccn2)CC1 ZINC000257251769 568689456 /nfs/dbraw/zinc/68/94/56/568689456.db2.gz JSCVORFIXBVRLV-OAQYLSRUSA-N 1 0 443.595 3.867 40 0 IHABRO C[N@H+](CCc1ccccc1)[C@@H]1[C@@H](O)[C@H](Oc2ccc(F)cc2)C[C@H]1NC(=O)OC(C)(C)C ZINC000257272070 568698533 /nfs/dbraw/zinc/69/85/33/568698533.db2.gz NAYVSFZIAYASLM-LUKWVAJMSA-N 1 0 444.547 3.774 40 0 IHABRO O=C(c1ccc(OCC[NH+]2CCCCC2)cc1)N1CCC[C@H]1c1cncc(-n2ccnc2)n1 ZINC000257274262 568699476 /nfs/dbraw/zinc/69/94/76/568699476.db2.gz NKFWZTWQWOKLHI-QHCPKHFHSA-N 1 0 446.555 3.504 40 0 IHABRO Cc1ccc(Nc2cc(C)[nH+]c([C@H]3CCCN(S(=O)(=O)c4cn(C)cn4)C3)c2)cc1 ZINC000257292861 568708195 /nfs/dbraw/zinc/70/81/95/568708195.db2.gz QNFZIZGCZBIPMX-SFHVURJKSA-N 1 0 425.558 3.744 40 0 IHABRO CCCc1cc(Nc2ncc(C)s2)nc(C2CCN(C(=O)[C@@]3(C)CCC[NH2+]3)CC2)n1 ZINC000257305648 568713860 /nfs/dbraw/zinc/71/38/60/568713860.db2.gz SQWNCHMHDUATIX-JOCHJYFZSA-N 1 0 428.606 3.786 40 0 IHABRO CC(=O)N1[C@@H]2CCC[C@@H]3N(C(=O)C[NH+]4CCCCCC4)[C@@H](C[C@@]32C)[C@@H]1Cc1ccccc1 ZINC000257310270 568715660 /nfs/dbraw/zinc/71/56/60/568715660.db2.gz UEKXVWINVXQXIV-GAYSTUHSSA-N 1 0 437.628 3.864 40 0 IHABRO C[NH+]1CCC(C(=O)N2CC[C@@]3(C)[C@@H]2CCC(=O)N3Cc2ccc(C(F)(F)F)cc2)CC1 ZINC000257315081 568717636 /nfs/dbraw/zinc/71/76/36/568717636.db2.gz UZVIXGPBQBEWPB-UGKGYDQZSA-N 1 0 437.506 3.529 40 0 IHABRO CCCn1cnc2sc(C(=O)N3[C@H]4C[C@@]5(C)[C@@H]3CCCC[C@H]5[N@H+](C)C4)c(C)c2c1=O ZINC000257322585 568721057 /nfs/dbraw/zinc/72/10/57/568721057.db2.gz WGPBIABJNFKULI-OIMWQHCXSA-N 1 0 428.602 3.654 40 0 IHABRO CCCc1cc(Nc2ncc(C)s2)nc(C2CCN(C(=O)[C@@H]3CCCC[NH2+]3)CC2)n1 ZINC000257342146 568729435 /nfs/dbraw/zinc/72/94/35/568729435.db2.gz ZNGLZZDSJWWQDL-SFHVURJKSA-N 1 0 428.606 3.786 40 0 IHABRO O=C1N(Cc2ccsc2)CCO[C@]12C[N@H+](Cc1ccc(F)cc1)C[C@@H]2c1cccnc1 ZINC000306124902 568763530 /nfs/dbraw/zinc/76/35/30/568763530.db2.gz CBVLAKFNIALMSF-VWNXMTODSA-N 1 0 437.540 3.679 40 0 IHABRO O=C1N(Cc2ccncc2)CCO[C@@]12C[N@H+](Cc1ccc(Cl)cc1)C[C@@H]2c1cccnc1 ZINC000306126180 568764151 /nfs/dbraw/zinc/76/41/51/568764151.db2.gz DOYWLJZAPUBVST-ILBGXUMGSA-N 1 0 448.954 3.527 40 0 IHABRO O=C1N(Cc2ccsc2)CCO[C@@]12C[N@H+](Cc1ccsc1)C[C@@H]2c1cccnc1 ZINC000306128467 568765142 /nfs/dbraw/zinc/76/51/42/568765142.db2.gz HAZXZJMYRAXVRQ-IFMALSPDSA-N 1 0 425.579 3.602 40 0 IHABRO O=C1N(Cc2ccccc2)CCO[C@@]12C[N@H+](Cc1ccc(F)cc1)C[C@H]2c1cccnc1 ZINC000306130347 568766192 /nfs/dbraw/zinc/76/61/92/568766192.db2.gz JDBLHQKLMNNDSU-AZGAKELHSA-N 1 0 431.511 3.618 40 0 IHABRO O=C1N(Cc2ccsc2)CCO[C@@]12C[N@H+](CCc1ccccc1)C[C@@H]2c1cccnc1 ZINC000306131408 568766766 /nfs/dbraw/zinc/76/67/66/568766766.db2.gz KDUFRPLLOXSLFE-ILBGXUMGSA-N 1 0 433.577 3.583 40 0 IHABRO O=C(c1ccncc1)N1CCC2(CC1)Oc1ccccc1-c1c2cnn1CC[NH+]1CCCC1 ZINC000306136062 568769120 /nfs/dbraw/zinc/76/91/20/568769120.db2.gz PIBDDHICHAIJLI-UHFFFAOYSA-N 1 0 443.551 3.565 40 0 IHABRO C[NH+]1CCC(n2ncc3c2-c2ccccc2OC32CCN(C(=O)c3ccncc3)CC2)CC1 ZINC000306140561 568771734 /nfs/dbraw/zinc/77/17/34/568771734.db2.gz UXILORXYOMLGJC-UHFFFAOYSA-N 1 0 443.551 3.736 40 0 IHABRO O=C1N(Cc2ccsc2)CCO[C@]12C[N@H+](Cc1cccs1)C[C@@H]2c1cccnc1 ZINC000306142185 568772695 /nfs/dbraw/zinc/77/26/95/568772695.db2.gz WSFJZCVPOZAWBT-IRLDBZIGSA-N 1 0 425.579 3.602 40 0 IHABRO O=C1N(Cc2ccsc2)CCO[C@@]12C[N@H+](Cc1cccs1)C[C@H]2c1cccnc1 ZINC000306142186 568772735 /nfs/dbraw/zinc/77/27/35/568772735.db2.gz WSFJZCVPOZAWBT-RBBKRZOGSA-N 1 0 425.579 3.602 40 0 IHABRO O=C(NC1CC[NH+](Cc2ccccc2)CC1)/C(=C\c1ccco1)NC(=O)c1ccccc1 ZINC000028631843 568864607 /nfs/dbraw/zinc/86/46/07/568864607.db2.gz YFGHONBNTIVMPW-HKOYGPOVSA-N 1 0 429.520 3.831 40 0 IHABRO COc1cccc2c(O)c(C(=O)N3CCCC4=C[C@H]5C[C@H](C[N@@H+]6CCCC[C@@H]56)[C@H]43)cnc12 ZINC000257198870 568921746 /nfs/dbraw/zinc/92/17/46/568921746.db2.gz KLBWCGJSKVOXMZ-QNJCZANYSA-N 1 0 433.552 3.984 40 0 IHABRO Cc1cccc2cc([C@H](c3nnnn3CCc3ccccc3)N3CCC[C@@H](C)C3)c(=O)[nH]c12 ZINC000227120774 569183048 /nfs/dbraw/zinc/18/30/48/569183048.db2.gz IYAMYDGJJLKJQR-HOYKHHGWSA-N 1 0 442.567 3.887 40 0 IHABRO CCCCOc1ccc(C(=O)NC(=S)Nc2ccccc2N2CC[NH+](C)CC2)cc1 ZINC000006386645 569218519 /nfs/dbraw/zinc/21/85/19/569218519.db2.gz IKXFHSUXUTXHCS-UHFFFAOYSA-N 1 0 426.586 3.744 40 0 IHABRO C[C@H]1Cc2cc(C[N@@H+]3CCNC(=O)[C@@H](Cc4ccc(-c5ccncc5)cc4)C3)ccc2O1 ZINC000019498204 569226851 /nfs/dbraw/zinc/22/68/51/569226851.db2.gz MFOUOGIBOBVVPZ-DFBJGRDBSA-N 1 0 427.548 3.863 40 0 IHABRO COc1cc(C[N@@H+]2CC[C@@H](c3nc(N(C)C)ncc3-c3cncnc3)C2)ccc1OC(C)C ZINC000019695016 569229515 /nfs/dbraw/zinc/22/95/15/569229515.db2.gz NGKVSDKOFRURJB-LJQANCHMSA-N 1 0 448.571 3.785 40 0 IHABRO COc1ccc(C[N@@H+]2CC[C@@H](c3nc(N(C)C)ncc3-c3cncnc3)C2)cc1OC(C)C ZINC000019695052 569229547 /nfs/dbraw/zinc/22/95/47/569229547.db2.gz YFZNPOPWEOKOCK-LJQANCHMSA-N 1 0 448.571 3.785 40 0 IHABRO COc1ccc(C[N@@H+]2CC[C@H](c3c4cccnc4sc3C(N)=O)C2)cc1Cn1cccn1 ZINC000019702231 569231728 /nfs/dbraw/zinc/23/17/28/569231728.db2.gz QKEKEPHNPSVQIM-KRWDZBQOSA-N 1 0 447.564 3.638 40 0 IHABRO COc1ccc(Br)cc1/C=C/C(=O)Nc1ccccc1N1CC[NH+](C)CC1 ZINC000034695619 569247237 /nfs/dbraw/zinc/24/72/37/569247237.db2.gz CPPAJGWMPSVELY-JXMROGBWSA-N 1 0 430.346 3.861 40 0 IHABRO CC(C)(C)OC(=O)N[C@]1(C[NH3+])[C@@H](c2ccc(Cl)cc2)[C@H]1S(=O)(=O)c1ccccc1 ZINC000252515872 569288167 /nfs/dbraw/zinc/28/81/67/569288167.db2.gz OFWVXHUKENCCBU-WAOWUJCRSA-N 1 0 436.961 3.502 40 0 IHABRO CCCC[C@](C)(O)[C@@H]1C[C@]23C=C[C@]1(OC)[C@@]1(C)Oc4c5c(ccc4O)C[C@H]2[N@@H+](C)CC[C@]513 ZINC000096316373 291366652 /nfs/dbraw/zinc/36/66/52/291366652.db2.gz NODDVOPQRZIFJX-CNUVDNFDSA-N 1 0 439.596 3.944 40 0 biogenic,in-vitro IHABRO COc1ccc2c(c1Oc1nnnn1-c1ccccc1)[C@]13C=CC=C[C@@H]1[C@H](C2)[N@@H+](C)CC3 ZINC000096316428 291371884 /nfs/dbraw/zinc/37/18/84/291371884.db2.gz LESJUFQCEZICRC-RNHFSVANSA-N 1 0 427.508 3.703 40 0 biogenic,in-vitro IHABRO COc1cccc(-n2cccc2[C@H]2[C@H](c3ccccn3)NC(=S)N2CCC[NH+](C)C)c1 ZINC000223237626 193956231 /nfs/dbraw/zinc/95/62/31/193956231.db2.gz FLLGAMXOQKULOM-GOTSBHOMSA-N 1 0 435.597 3.805 40 0 IHABRO COc1cccc(-n2cccc2[C@H]2[C@@H](c3ccccn3)NC(=S)N2CCC[NH+](C)C)c1 ZINC000223237523 193956334 /nfs/dbraw/zinc/95/63/34/193956334.db2.gz FLLGAMXOQKULOM-PKTZIBPZSA-N 1 0 435.597 3.805 40 0 IHABRO CCOc1c(Cl)cc(C[NH2+]CCCSc2nnnn2-c2ccccc2)cc1OC ZINC000022109030 520599262 /nfs/dbraw/zinc/59/92/62/520599262.db2.gz GFYWQIZUVNFYBC-UHFFFAOYSA-N 1 0 433.965 3.995 40 0 IHABRO COc1cc(C[NH2+]CCCSc2nnnn2C)ccc1OCc1ccccc1Cl ZINC000022109143 522451453 /nfs/dbraw/zinc/45/14/53/522451453.db2.gz WXGKCNNBCGGRBX-UHFFFAOYSA-N 1 0 433.965 3.723 40 0 IHABRO CC[C@@H](C)Oc1cccc(C(=O)Nc2cc(C(=O)OC)ccc2N2CC[NH+](C)CC2)c1 ZINC000408567389 555910610 /nfs/dbraw/zinc/91/06/10/555910610.db2.gz DKYBHKFJQSFGLM-QGZVFWFLSA-N 1 0 425.529 3.655 40 0 IHABRO CCOc1ccc(C(=O)Nc2cc(C(=O)OC)ccc2N2CC[NH+](C)CC2)cc1Cl ZINC000408569518 555912964 /nfs/dbraw/zinc/91/29/64/555912964.db2.gz OJORIDZCIPTGBP-UHFFFAOYSA-N 1 0 431.920 3.529 40 0 IHABRO Cc1ccc(S(=O)(=O)N(C)c2ccccc2C(=O)NCCC[NH+]2CCCCCC2)cc1 ZINC000010111218 556325548 /nfs/dbraw/zinc/32/55/48/556325548.db2.gz DPIJGSGECMLMPS-UHFFFAOYSA-N 1 0 443.613 3.816 40 0 IHABRO CCCn1ncc(C[NH+]2CCC3(C[C@]4(CO3)NC(=O)c3cc(Cl)ccc3N4)CC2)c1C ZINC000012085566 556399367 /nfs/dbraw/zinc/39/93/67/556399367.db2.gz KHFIUFISEHEPJG-HSZRJFAPSA-N 1 0 443.979 3.562 40 0 IHABRO CC[NH+](CC)Cc1ccc(NC(=O)C2CCN(S(=O)(=O)c3cccs3)CC2)cc1 ZINC000030851941 556509081 /nfs/dbraw/zinc/50/90/81/556509081.db2.gz POWZROBENYYNTL-UHFFFAOYSA-N 1 0 435.615 3.629 40 0 IHABRO CC[NH+]1CCN(c2ccc(NC(=S)NC(=O)c3cc(Cl)ccc3OC)cc2)CC1 ZINC000032125292 556534581 /nfs/dbraw/zinc/53/45/81/556534581.db2.gz VXPGVZXGEGLTBG-UHFFFAOYSA-N 1 0 432.977 3.617 40 0 IHABRO NS(=O)(=O)c1ccc(CC[NH2+]Cc2cccc(OCc3ccc(Cl)cc3)c2)cc1 ZINC000016399553 556605224 /nfs/dbraw/zinc/60/52/24/556605224.db2.gz YBXDUJTXSPHZEU-UHFFFAOYSA-N 1 0 430.957 3.899 40 0 IHABRO O=C(NC[C@H]1CCCO1)c1ccccc1NC(=O)[C@@H]1CCC[N@@H+](Cc2ccc(F)cc2)C1 ZINC000038870016 556626479 /nfs/dbraw/zinc/62/64/79/556626479.db2.gz SJZLVFSKRGLGTE-TZIWHRDSSA-N 1 0 439.531 3.585 40 0 IHABRO CC(=O)Oc1ccc(C[N@@H+]2CCC[C@H](c3cc(N)n4nc(-c5ccco5)cc4n3)C2)cc1 ZINC000019023064 556694514 /nfs/dbraw/zinc/69/45/14/556694514.db2.gz TXBFYCSYVOZTJO-SFHVURJKSA-N 1 0 431.496 3.876 40 0 IHABRO C[C@H](C(=O)N1CCC([C@@H]2C[C@H](C(F)F)n3nc(C(C)(C)C)cc3N2)CC1)[NH+]1CCCC1 ZINC000019077888 556695184 /nfs/dbraw/zinc/69/51/84/556695184.db2.gz BJRXHDWKZORMAW-BPQIPLTHSA-N 1 0 437.579 3.894 40 0 IHABRO C[C@@H](C(=O)N1CCC[C@H]([C@@H]2C[C@H](C(F)F)n3nc(C(C)(C)C)cc3N2)C1)[NH+]1CCCC1 ZINC000019078269 556695516 /nfs/dbraw/zinc/69/55/16/556695516.db2.gz MSXGFFFIKZDDKB-XLAORIBOSA-N 1 0 437.579 3.894 40 0 IHABRO COc1cc(C[N@@H+]2CCC[C@@H]([C@@H](NC(=O)C(C)(C)C)c3ccccn3)C2)cc2c1OCO2 ZINC000019081835 556696440 /nfs/dbraw/zinc/69/64/40/556696440.db2.gz ZSDHGEOVOSZXSC-XMSQKQJNSA-N 1 0 439.556 3.935 40 0 IHABRO CC(C)C(=O)N1CCCc2cc([C@H](O)C[NH+]3CCC(COc4ccccn4)CC3)ccc21 ZINC000019085727 556699305 /nfs/dbraw/zinc/69/93/05/556699305.db2.gz PKSBJTWIUYPMJS-XMMPIXPASA-N 1 0 437.584 3.841 40 0 IHABRO Cc1cc2[nH]c(=O)[nH]c2cc1NC(=O)c1cc(C2CC[NH+](Cc3cccc(F)c3)CC2)no1 ZINC000019125895 556703190 /nfs/dbraw/zinc/70/31/90/556703190.db2.gz IAFVZVIWLSXOCZ-UHFFFAOYSA-N 1 0 449.486 3.924 40 0 IHABRO COc1ccc(OC[C@H](O)C[N@H+](C)Cc2ccc(OCc3c(C)noc3C)cc2)cc1 ZINC000257239510 556710357 /nfs/dbraw/zinc/71/03/57/556710357.db2.gz HPQROAGSTVFLKF-HXUWFJFHSA-N 1 0 426.513 3.751 40 0 IHABRO Cc1ccccc1C[N@@H+]1CCC[C@@H]1c1c(-c2ccnc(N3CCCC3)n2)cnn1CCO ZINC000019237195 556722093 /nfs/dbraw/zinc/72/20/93/556722093.db2.gz VUPUDRYTKIDKJZ-HSZRJFAPSA-N 1 0 432.572 3.578 40 0 IHABRO Cc1ccsc1C[N@@H+]1CCc2nc([C@H]3CCCN3C(=O)[C@H]3CC=CCC3)[nH]c(=O)c2C1 ZINC000019238666 556723791 /nfs/dbraw/zinc/72/37/91/556723791.db2.gz DTAQOTVZXUPCDE-FXAWDEMLSA-N 1 0 438.597 3.718 40 0 IHABRO COc1ccc(NC(=S)N(CC[NH+](C)C)Cc2cc3ccc(C)c(C)c3[nH]c2=O)cc1 ZINC000000880625 556732323 /nfs/dbraw/zinc/73/23/23/556732323.db2.gz IAQPHNJNAWAQPU-UHFFFAOYSA-N 1 0 438.597 3.914 40 0 IHABRO COc1ccc(NC(=S)N(CC[NH+](C)C)Cc2cc3c(C)ccc(C)c3[nH]c2=O)cc1 ZINC000000880646 556732635 /nfs/dbraw/zinc/73/26/35/556732635.db2.gz GLHFBLKKTKDVOI-UHFFFAOYSA-N 1 0 438.597 3.914 40 0 IHABRO O=C(C1CC1)N1CCCc2cc([C@@H](O)C[NH+]3CCC(O)(c4ccc(F)cc4)CC3)ccc21 ZINC000019332962 556737497 /nfs/dbraw/zinc/73/74/97/556737497.db2.gz SVWKEKLZZWAMQW-DEOSSOPVSA-N 1 0 438.543 3.532 40 0 IHABRO O=C(N[C@H](c1ccccn1)[C@@H]1CCC[N@H+](Cc2ccccc2-n2cccn2)C1)[C@@H]1CCCO1 ZINC000019348949 556744131 /nfs/dbraw/zinc/74/41/31/556744131.db2.gz XFLDUEHBXKIJLB-ZODMCCGTSA-N 1 0 445.567 3.516 40 0 IHABRO COc1ccccc1C1(O)CC[NH+](Cc2cn(CC(=O)NC(C)C)c3ccccc23)CC1 ZINC000019449929 556760721 /nfs/dbraw/zinc/76/07/21/556760721.db2.gz ZTAROMZMEIDUDY-UHFFFAOYSA-N 1 0 435.568 3.658 40 0 IHABRO CC1CC[NH+](CC(=O)N[C@@H](Cc2cc(=O)[nH]c(-c3ccncc3)n2)c2ccc(F)cc2)CC1 ZINC000019496879 556769034 /nfs/dbraw/zinc/76/90/34/556769034.db2.gz VZFCHFPMDJGMKX-QFIPXVFZSA-N 1 0 449.530 3.515 40 0 IHABRO CCC(=O)Nc1ccc([C@H](O)C[NH+]2CCC3(CC2)C[C@H](O)c2cc(F)ccc2O3)cc1 ZINC000019499326 556771209 /nfs/dbraw/zinc/77/12/09/556771209.db2.gz WJBWBACQVGDOPO-LEWJYISDSA-N 1 0 428.504 3.558 40 0 IHABRO CCC(CC)C(=O)N1CCC[C@@H](c2nc3c(c(=O)[nH]2)C[N@H+](Cc2cccs2)CC3)C1 ZINC000019500144 556772023 /nfs/dbraw/zinc/77/20/23/556772023.db2.gz IKFYEMZOQRBVRT-QGZVFWFLSA-N 1 0 428.602 3.944 40 0 IHABRO CCCC(=O)N1CCc2nc([C@@H]3CCC[N@H+](Cc4ccc(C(C)C)cc4)C3)[nH]c(=O)c2C1 ZINC000019501584 556773026 /nfs/dbraw/zinc/77/30/26/556773026.db2.gz MJKNNFIUKLMBID-OAQYLSRUSA-N 1 0 436.600 3.958 40 0 IHABRO CCN(CC[NH+](C)C)c1nc(-c2ccncc2)nc2c1CN(Cc1ccccc1F)CC2 ZINC000019526593 556784781 /nfs/dbraw/zinc/78/47/81/556784781.db2.gz KLXLVSSGTVOFDR-UHFFFAOYSA-N 1 0 434.563 3.624 40 0 IHABRO CCOc1ncc(C2(O)[C@@H]3CCC[C@H]2C[N@@H+](Cc2ccc(OC)cc2F)C3)c(OCC)n1 ZINC000019531640 556792014 /nfs/dbraw/zinc/79/20/14/556792014.db2.gz UTEVMNBIMKWEMA-QLCVBSLISA-N 1 0 445.535 3.541 40 0 IHABRO COc1ccc(C[N@@H+]2CCC[C@@H](c3n[nH]cc3-c3ccnc(N4CCCC4)n3)C2)c(F)c1 ZINC000019551763 556796015 /nfs/dbraw/zinc/79/60/15/556796015.db2.gz QSUSPBGBAFDRRF-GOSISDBHSA-N 1 0 436.535 3.994 40 0 IHABRO Cc1cc2cc(CN(Cc3ccco3)C(=S)NCCC[NH+](C)C)c(=O)[nH]c2cc1C ZINC000004132944 556819220 /nfs/dbraw/zinc/81/92/20/556819220.db2.gz PPIBUTKNVUKGIY-UHFFFAOYSA-N 1 0 426.586 3.566 40 0 IHABRO COc1ccc2c(c1)OC1(CC[NH+](C[C@@H](O)c3c(C)n(C)c4ccccc43)CC1)C[C@@H]2O ZINC000019581800 556819876 /nfs/dbraw/zinc/81/98/76/556819876.db2.gz VGIPPHQKHBQJPV-XZOQPEGZSA-N 1 0 436.552 3.879 40 0 IHABRO CN(C)c1cc([C@H]2CCC[N@H+](Cc3ccc4c(c3)OCCO4)C2)nc(-c2ccncc2)n1 ZINC000019584582 556821846 /nfs/dbraw/zinc/82/18/46/556821846.db2.gz GKYOTTMILXCMDQ-FQEVSTJZSA-N 1 0 431.540 3.755 40 0 IHABRO CNC(=O)[C@@]1(Cc2ccccc2-c2cncnc2)CCC[N@H+](Cc2ccccc2OC)C1 ZINC000019591314 556826431 /nfs/dbraw/zinc/82/64/31/556826431.db2.gz AJKIDCOKPCKVQC-AREMUKBSSA-N 1 0 430.552 3.723 40 0 IHABRO CNC(=O)[C@]1(Cc2ccccc2-c2cncnc2)CCC[N@H+](Cc2cccc(OC)c2)C1 ZINC000019591295 556826469 /nfs/dbraw/zinc/82/64/69/556826469.db2.gz QGDHARIZOADQMP-SANMLTNESA-N 1 0 430.552 3.723 40 0 IHABRO CNC(=O)[C@]1(Cc2ccc(-c3ccncc3)cc2)CC[N@H+](Cc2ccc(OC)cc2OC)C1 ZINC000019591705 556827447 /nfs/dbraw/zinc/82/74/47/556827447.db2.gz HZWMTRYTBPZNPI-MHZLTWQESA-N 1 0 445.563 3.947 40 0 IHABRO CN(C)c1ncc(-c2ccc(C(N)=O)cc2)c([C@H]2CCC[N@H+](Cc3ccccc3F)C2)n1 ZINC000019694680 556850739 /nfs/dbraw/zinc/85/07/39/556850739.db2.gz ZAWDKBXCKRENPY-FQEVSTJZSA-N 1 0 433.531 3.827 40 0 IHABRO C[C@@H]1CCCC[N@@H+]1CC(=O)N1CCC(c2nc(N(C)C)ncc2-c2ccccc2F)CC1 ZINC000019695114 556851320 /nfs/dbraw/zinc/85/13/20/556851320.db2.gz TXEHWZVMANXQKV-GOSISDBHSA-N 1 0 439.579 3.929 40 0 IHABRO CNc1cc([C@@H]2CCC[NH2+]C2)nc(CN(C)Cc2ccc(OC3CCCC3)c(OC)c2)n1 ZINC000019710017 556871935 /nfs/dbraw/zinc/87/19/35/556871935.db2.gz VZGWVNNBEIFBEY-LJQANCHMSA-N 1 0 439.604 3.947 40 0 IHABRO Cn1cc(C(=O)NCc2ccccc2)c(CC2CC[NH+](Cc3c[nH]nc3C(C)(C)C)CC2)n1 ZINC000019756721 556900716 /nfs/dbraw/zinc/90/07/16/556900716.db2.gz TUJJPHCSUHAXJS-UHFFFAOYSA-N 1 0 448.615 3.825 40 0 IHABRO COc1ccccc1CNC(=O)c1cn(C)nc1CC1CC[NH+](C[C@H]2CC=CCC2)CC1 ZINC000019756706 556900758 /nfs/dbraw/zinc/90/07/58/556900758.db2.gz FWCZTUNOLRGDMF-NRFANRHFSA-N 1 0 436.600 3.970 40 0 IHABRO CCN(CC)S(=O)(=O)N1CCC[C@@H](c2cc(Nc3cccc(OC)c3)cc(C)[nH+]2)C1 ZINC000072352075 556923021 /nfs/dbraw/zinc/92/30/21/556923021.db2.gz WGZTYWWRYSPXMZ-GOSISDBHSA-N 1 0 432.590 3.908 40 0 IHABRO COc1ccc(C(=O)N[C@H]2C(=O)N/[N+](=C\c3ccc(C)cc3)[C@@H]2c2ccc(Cl)cc2)cc1 ZINC000409057980 556934961 /nfs/dbraw/zinc/93/49/61/556934961.db2.gz QSFQBPFREVVWPL-VNGKGULCSA-O 1 0 448.930 3.673 40 0 IHABRO COc1ccc(/C=[N+]2\NC(=O)[C@@H](NC(=O)c3cccc(C)c3)[C@@H]2c2ccc(Cl)cc2)cc1 ZINC000409059518 556936463 /nfs/dbraw/zinc/93/64/63/556936463.db2.gz QEQAYLKJYNJCPV-WAUWHALJSA-O 1 0 448.930 3.673 40 0 IHABRO COc1ccc(C(=O)N[C@H]2C(=O)N/[N+](=C\c3ccc(Cl)cc3)[C@H]2c2ccc(C)cc2)cc1 ZINC000409059877 556936841 /nfs/dbraw/zinc/93/68/41/556936841.db2.gz YDABERZIOAKJGF-WSBKAMHLSA-O 1 0 448.930 3.673 40 0 IHABRO Cc1ccc([C@@H]2[C@@H](NC(=O)c3ccc(Cl)cc3)C(=O)N/[N+]2=C\c2ccccc2C)cc1 ZINC000409059980 556937052 /nfs/dbraw/zinc/93/70/52/556937052.db2.gz TZTVWZGUORCLKY-VNGKGULCSA-O 1 0 432.931 3.973 40 0 IHABRO COc1cccc(/C=[N+]2\NC(=O)[C@@H](NC(=O)c3ccc(Cl)cc3)[C@H]2c2ccc(C)cc2)c1 ZINC000409054503 556938107 /nfs/dbraw/zinc/93/81/07/556938107.db2.gz ASZRSARRRZTDBU-LMOLPZMTSA-O 1 0 448.930 3.673 40 0 IHABRO COc1ccc([C@@H]2[C@H](NC(=O)c3ccccc3)C(=O)N/[N+]2=C\c2ccc(C(C)C)cc2)cc1 ZINC000409054684 556938337 /nfs/dbraw/zinc/93/83/37/556938337.db2.gz AZTPOAJULHTWQO-HCOVDNQSSA-O 1 0 442.539 3.835 40 0 IHABRO Cc1ccc(/C=[N+]2\NC(=O)[C@H](NC(=O)c3cccc(C)c3)[C@H]2c2ccc(Cl)cc2)cc1 ZINC000409064247 556940872 /nfs/dbraw/zinc/94/08/72/556940872.db2.gz BUULJJIFMJFRJN-VNGKGULCSA-O 1 0 432.931 3.973 40 0 IHABRO CC(=O)N1CCc2c(nc([C@@H]3CCC[N@H+](C)C3)nc2NCc2cccc(OC(C)C)c2)C1 ZINC000072373393 556946556 /nfs/dbraw/zinc/94/65/56/556946556.db2.gz CESSMXJGQKDHQJ-HXUWFJFHSA-N 1 0 437.588 3.590 40 0 IHABRO COc1ccc([C@@H]2[C@H](NC(=O)c3cccc(C)c3)C(=O)N/[N+]2=C\c2ccccc2Cl)cc1 ZINC000409073802 556946790 /nfs/dbraw/zinc/94/67/90/556946790.db2.gz TWTRGMAVPQFQHH-LMOLPZMTSA-O 1 0 448.930 3.673 40 0 IHABRO COc1cccc(OC)c1C(=O)N1CCC[C@H](c2cc(Nc3ncccn3)cc(C)[nH+]2)C1 ZINC000072374884 556949444 /nfs/dbraw/zinc/94/94/44/556949444.db2.gz FBJGDOILJBBPED-KRWDZBQOSA-N 1 0 433.512 3.961 40 0 IHABRO CNc1cc(Nc2nccc([C@H]3CCC[N@H+](Cc4ccc5ncccc5c4)C3)n2)ncn1 ZINC000072377991 556956652 /nfs/dbraw/zinc/95/66/52/556956652.db2.gz DUZJLENHACXCGT-IBGZPJMESA-N 1 0 426.528 3.980 40 0 IHABRO COc1ccc(C(C)(C)C)cc1C[N@@H+]1C[C@H]2[C@H](CC[C@]2(O)c2cnc(OC)nc2OC)C1 ZINC000072395404 556967291 /nfs/dbraw/zinc/96/72/91/556967291.db2.gz QAXJRDVKFFXARX-BXEPQMNJSA-N 1 0 441.572 3.530 40 0 IHABRO CCC(=O)N[C@H]1C[N@@H+](Cc2c(C)nn(CC)c2C)C[C@@H]1c1cn(C)c2ccc(OC)cc12 ZINC000072395727 556968077 /nfs/dbraw/zinc/96/80/77/556968077.db2.gz YGHGVUIWEOHBOL-PKTZIBPZSA-N 1 0 437.588 3.514 40 0 IHABRO CCC(C)(C)n1nnnc1[C@H](c1ccccc1OC)N1CC[NH+](C2CCCCC2)CC1 ZINC000020140070 556989410 /nfs/dbraw/zinc/98/94/10/556989410.db2.gz RZGFCIXNRWMHQZ-QFIPXVFZSA-N 1 0 426.609 3.867 40 0 IHABRO CC[NH+](CC)CCN(Cc1cc2c(C)ccc(C)c2[nH]c1=O)C(=S)NCc1ccco1 ZINC000006193284 557148426 /nfs/dbraw/zinc/14/84/26/557148426.db2.gz LQMYMQKXVAPEBI-UHFFFAOYSA-N 1 0 440.613 3.956 40 0 IHABRO Cc1c(C)n(C[C@H](O)C[N@@H+](C)Cc2ccc(OCCN3CCCC3=O)cc2)c2ccccc12 ZINC000585270555 557151139 /nfs/dbraw/zinc/15/11/39/557151139.db2.gz MLLVJLLOYGPLJY-HSZRJFAPSA-N 1 0 449.595 3.752 40 0 IHABRO COc1ccc(C[NH+]2CCC3(C[C@H](CC(=O)N4CCOCC4)c4ccccc43)CC2)cc1 ZINC000096052813 557166100 /nfs/dbraw/zinc/16/61/00/557166100.db2.gz PGMAHOYYWOEMCD-QFIPXVFZSA-N 1 0 434.580 3.965 40 0 IHABRO C[C@H]1CCCCN1C(=O)c1cnc(-c2noc3cc(N4CC[NH+](C)CC4)ccc32)s1 ZINC000096154608 557178547 /nfs/dbraw/zinc/17/85/47/557178547.db2.gz RJQOVQJWMRLUOR-HNNXBMFYSA-N 1 0 425.558 3.718 40 0 IHABRO Cc1ccc(N2CCN(Cc3ccccc3)C3(CC[NH+](Cc4ccoc4)CC3)C2=O)cn1 ZINC000096230397 557184945 /nfs/dbraw/zinc/18/49/45/557184945.db2.gz KSXCFPZHOFZDJO-UHFFFAOYSA-N 1 0 430.552 3.867 40 0 IHABRO CC(C)(C)OC(=O)N[C@@H]1CC[C@@H](Oc2ccccc2)[C@H](O)[C@H]1[N@@H+]1CCc2ccccc2C1 ZINC000585261662 557195016 /nfs/dbraw/zinc/19/50/16/557195016.db2.gz NVWOATMGLNAVBP-LWSSLDFYSA-N 1 0 438.568 3.909 40 0 IHABRO C[C@]12C[C@@H](c3ccccc3)N(CC(=O)N3CC(=O)Nc4ccccc43)[C@H]1CCCCC[NH2+]2 ZINC000585261865 557197227 /nfs/dbraw/zinc/19/72/27/557197227.db2.gz ZTYQKWOQEKIKAU-FXSPECFOSA-N 1 0 432.568 3.710 40 0 IHABRO CC(C)(O)COc1ccc(C[N@@H+]2C[C@H](O)[C@@H](Oc3ccc(Cl)c(Cl)c3)C2)cc1 ZINC000585269164 557210223 /nfs/dbraw/zinc/21/02/23/557210223.db2.gz RRRZYGAVUQFEFL-PMACEKPBSA-N 1 0 426.340 3.767 40 0 IHABRO Cc1nccn1CCOc1ccc(C[NH+]2CCC(O)(COc3ccc(C)cc3)CC2)cc1 ZINC000585271658 557214923 /nfs/dbraw/zinc/21/49/23/557214923.db2.gz BHPWTPJUGCCOJH-UHFFFAOYSA-N 1 0 435.568 3.985 40 0 IHABRO OC1(COc2ccccc2F)CC[NH+](Cc2ccc(OCCCn3cccn3)cc2)CC1 ZINC000585273040 557215299 /nfs/dbraw/zinc/21/52/99/557215299.db2.gz MWSALAJSYPRBGC-UHFFFAOYSA-N 1 0 439.531 3.897 40 0 IHABRO CC(C)(C)[C@H]1CC[C@](O)(C[N@@H+]2CCOC[C@](O)(COc3ccc(F)c(Cl)c3)C2)CC1 ZINC000585287606 557227537 /nfs/dbraw/zinc/22/75/37/557227537.db2.gz PLFAPROCNKXCAB-IMRHEYAYSA-N 1 0 443.987 3.889 40 0 IHABRO COc1cccc(-c2noc(CN(C)C(=O)C3CC[NH+](Cc4cccc(C)c4)CC3)n2)c1 ZINC000219407334 557243084 /nfs/dbraw/zinc/24/30/84/557243084.db2.gz BKMULAVYNZWXJV-UHFFFAOYSA-N 1 0 434.540 3.924 40 0 IHABRO COc1ccc(Br)cc1S(=O)(=O)NCc1cccc(C[NH+]2CCCC2)c1 ZINC000026843062 557249464 /nfs/dbraw/zinc/24/94/64/557249464.db2.gz NDAFLXWRVUDODQ-UHFFFAOYSA-N 1 0 439.375 3.532 40 0 IHABRO CN(C)C(=O)c1sc2ncccc2c1[C@H]1CC[C@H](CNC(=O)C[NH+]2CCCCC2)CC1 ZINC000100688416 557269866 /nfs/dbraw/zinc/26/98/66/557269866.db2.gz GERRVRUHGZUEOQ-HDICACEKSA-N 1 0 442.629 3.874 40 0 IHABRO COc1ccc([C@@H](c2nnnn2Cc2ccccc2)N2CC[NH+](C3CCCCC3)CC2)cc1 ZINC000022929140 557277417 /nfs/dbraw/zinc/27/74/17/557277417.db2.gz BBWRCOBWMOERQI-VWLOTQADSA-N 1 0 446.599 3.770 40 0 IHABRO [NH2+]=C1Nc2nc3ccccc3n2[C@@H](C2=C(N3CCOCC3)/C(=C/c3ccccc3)CC2)N1 ZINC000101373622 557291966 /nfs/dbraw/zinc/29/19/66/557291966.db2.gz REDKNEXDARFHQB-NGIFANIDSA-N 1 0 426.524 3.548 40 0 IHABRO CC(C)(C)c1ccc(C[S@](=O)[C@@H]2CCCC[C@H]2OC(=O)CCN2CCOCC2)cc1 ZINC000248156593 557300898 /nfs/dbraw/zinc/30/08/98/557300898.db2.gz DSUICHSCVSACPM-WOGZVKCMSA-N 1 0 435.630 3.810 40 0 IHABRO O=c1cc(CSc2nc3ccccc3o2)nc(N2CC[NH+](Cc3ccccc3)CC2)[nH]1 ZINC000013639795 557384974 /nfs/dbraw/zinc/38/49/74/557384974.db2.gz NTEYETVRIYFWME-UHFFFAOYSA-N 1 0 433.537 3.526 40 0 IHABRO CC1CC[NH+](CCCNC(=O)c2cccc(S(=O)(=O)N(C)c3ccccc3F)c2)CC1 ZINC000224159730 557568389 /nfs/dbraw/zinc/56/83/89/557568389.db2.gz WGLSLFNTSFYKEL-UHFFFAOYSA-N 1 0 447.576 3.503 40 0 IHABRO C[C@@H]1CCC[N@H+](CCCNC(=O)c2cccc(S(=O)(=O)N(C)c3ccccc3F)c2)C1 ZINC000224163713 557568991 /nfs/dbraw/zinc/56/89/91/557568991.db2.gz VWFQOFUNEKONRT-GOSISDBHSA-N 1 0 447.576 3.503 40 0 IHABRO O=C(Nc1nnc(SCc2ccccc2)s1)c1ccc(CN2CCOCC2)cc1 ZINC000225244110 557704398 /nfs/dbraw/zinc/70/43/98/557704398.db2.gz HFPCNFXMQXMGLO-UHFFFAOYSA-N 1 0 426.567 3.915 40 0 IHABRO COCCOc1cc(C[N@@H+]2CCC[C@@](O)(COc3ccccc3F)CC2)ccc1OC ZINC000585269994 568616814 /nfs/dbraw/zinc/61/68/14/568616814.db2.gz AESWWJSSUMPXSV-DEOSSOPVSA-N 1 0 433.520 3.656 40 0 IHABRO C[NH+](C)CCOc1ccc(C(=O)N2CCC[C@@H](c3cccc(Nc4cnccn4)n3)C2)cc1 ZINC000257200305 568665199 /nfs/dbraw/zinc/66/51/99/568665199.db2.gz ACUWYLRZFITBRR-HXUWFJFHSA-N 1 0 446.555 3.575 40 0 IHABRO COc1cc(C(=O)N2CCC[C@](C)(c3cc(N)nc(C)n3)C2)ccc1OCc1ccccn1 ZINC000257215615 568672263 /nfs/dbraw/zinc/67/22/63/568672263.db2.gz CQWSRTBIZBHFKA-VWLOTQADSA-N 1 0 447.539 3.544 40 0 IHABRO Cc1nc2cc([C@@H]3CC[N@H+](Cc4cccnc4)C3)nn2c(C)c1CCC(=O)NC(C)(C)C ZINC000257234345 568681061 /nfs/dbraw/zinc/68/10/61/568681061.db2.gz GTCKRTKWWUGWHD-HXUWFJFHSA-N 1 0 434.588 3.578 40 0 IHABRO Cc1nc([C@H]2CC[N@@H+](Cc3ccc(C(C)C)cc3)C2)nc(C)c1CC(=O)N1CCOCC1 ZINC000257239907 568683758 /nfs/dbraw/zinc/68/37/58/568683758.db2.gz HRHZBALLCWFRPU-QHCPKHFHSA-N 1 0 436.600 3.608 40 0 IHABRO C[N@@H+]1[C@H]2C[C@@]3(C)[C@@H]1CCCC[C@H]3N(C(=O)CN1CCCCCC1=O)[C@@H]2Cc1ccccc1 ZINC000257241630 568684298 /nfs/dbraw/zinc/68/42/98/568684298.db2.gz HYVIBKKZRNOCFN-PFGYYQCGSA-N 1 0 437.628 3.864 40 0 IHABRO COc1ccc([C@@H]2C[C@]3(C)NC(=O)CCC[C@@H]3N2CC(=O)Nc2nc(C)c(C)s2)cc1 ZINC000257261572 568693824 /nfs/dbraw/zinc/69/38/24/568693824.db2.gz LHXQLIAVNYDXMG-YDHSSHFGSA-N 1 0 442.585 3.581 40 0 IHABRO C[N@H+](CCC(=O)N1CCC[C@@H]1c1cncc(Cc2cccc(F)c2)n1)Cc1ccccn1 ZINC000257272117 568698508 /nfs/dbraw/zinc/69/85/08/568698508.db2.gz NBCYGUXJGWSXOQ-XMMPIXPASA-N 1 0 433.531 3.787 40 0 IHABRO COc1ccccc1[C@@H]1CN(C(=O)C2(C)CC[NH+](Cc3ccccc3)CC2)CCN1C(C)=O ZINC000257275531 568700255 /nfs/dbraw/zinc/70/02/55/568700255.db2.gz NPUGYJYPMKHGIY-DEOSSOPVSA-N 1 0 449.595 3.729 40 0 IHABRO CCc1nc(C)c(C[N@H+]2CCN(CC)C(=O)[C@@H](Cc3ccccc3-c3cccnc3)C2)[nH]1 ZINC000257285411 568704512 /nfs/dbraw/zinc/70/45/12/568704512.db2.gz PGZBTSIOFBCNEK-QFIPXVFZSA-N 1 0 431.584 3.866 40 0 IHABRO O=C(c1ccccc1C[NH+]1CCCCC1)N1CCOC[C@H](Cc2nccn3cccc23)C1 ZINC000257295586 568709119 /nfs/dbraw/zinc/70/91/19/568709119.db2.gz QYZYYECFQHRLFB-OAQYLSRUSA-N 1 0 432.568 3.652 40 0 IHABRO Cc1csc(Nc2cc(C)[nH+]c([C@H]3CCCN(C(=O)CCc4nc(C)no4)C3)c2)n1 ZINC000257297564 568710446 /nfs/dbraw/zinc/71/04/46/568710446.db2.gz RHVHOSSIXNHKKB-INIZCTEOSA-N 1 0 426.546 3.929 40 0 IHABRO Cc1nc2cc(NC(=O)C[N@@H+]3[C@H](Cc4ccccc4)C[C@H]4NC(=O)CCCC[C@@H]43)ccc2[nH]1 ZINC000257303091 568712671 /nfs/dbraw/zinc/71/26/71/568712671.db2.gz SFSMGLGJEZFKOI-HUVFLSCGSA-N 1 0 445.567 3.554 40 0 IHABRO Cc1cccc(CN2CCC[C@@H]2c2cc3nc(C)c(CCC(=O)NC4CC4)c(C)n3n2)n1 ZINC000257312630 568716527 /nfs/dbraw/zinc/71/65/27/568716527.db2.gz UOWJIOQOUWQGFZ-HSZRJFAPSA-N 1 0 432.572 3.598 40 0 IHABRO COc1ccc(C[N@@H+]2CCC[C@H]([C@@](O)(CNC(=O)C(C)(C)C)c3ccccn3)C2)c(C)c1 ZINC000257318744 568719554 /nfs/dbraw/zinc/71/95/54/568719554.db2.gz VPFAOUPANAXFAV-LVXARBLLSA-N 1 0 439.600 3.661 40 0 IHABRO Cc1cc(Nc2ncccn2)cc(C2CCN(S(=O)(=O)c3ccc(F)c(C)c3)CC2)[nH+]1 ZINC000257320521 568720150 /nfs/dbraw/zinc/72/01/50/568720150.db2.gz VXENYYJLDAUWBK-UHFFFAOYSA-N 1 0 441.532 3.939 40 0 IHABRO O=C(c1ccccc1C[NH+]1CCCCC1)N1CC[C@]2(CN(Cc3ccccc3)C(=O)O2)C1 ZINC000257337648 568727673 /nfs/dbraw/zinc/72/76/73/568727673.db2.gz YTTHFTNLTZOGSG-AREMUKBSSA-N 1 0 433.552 3.910 40 0 IHABRO O=C(c1ccc(OCC[NH+]2CCCC2)cc1)N1CCC[C@@H]1c1cccc(-n2ccnc2)n1 ZINC000257342783 568729960 /nfs/dbraw/zinc/72/99/60/568729960.db2.gz ZQDQGYIVRQYIAR-HSZRJFAPSA-N 1 0 431.540 3.719 40 0 IHABRO COC[C@@]1(C[NH3+])[C@H](c2ccc(Br)cc2)[C@@H]1S(=O)(=O)c1ccc(Cl)cc1 ZINC000218240111 568741025 /nfs/dbraw/zinc/74/10/25/568741025.db2.gz DTPFLKOMZAQSHM-SQNIBIBYSA-N 1 0 444.778 3.634 40 0 IHABRO CC(C)n1cnc([C@@H]2C[N@H+](Cc3cccs3)C[C@@]23CCN(Cc2ccncc2)C3=O)c1 ZINC000306123138 568762495 /nfs/dbraw/zinc/76/24/95/568762495.db2.gz AFNOWIHCNVJUDF-URXFXBBRSA-N 1 0 435.597 3.939 40 0 IHABRO Cc1cccc(C[N@@H+]2C[C@@H](c3cccnc3)[C@]3(C2)OCCN(Cc2ccsc2)C3=O)c1 ZINC000306137107 568769889 /nfs/dbraw/zinc/76/98/89/568769889.db2.gz QLOMMCQCVOCDBE-ZCYQVOJMSA-N 1 0 433.577 3.849 40 0 IHABRO Cc1cccc(C[N@@H+]2C[C@@H](c3cccnc3)[C@@]3(C2)OCCN(Cc2ccsc2)C3=O)c1 ZINC000306137106 568769944 /nfs/dbraw/zinc/76/99/44/568769944.db2.gz QLOMMCQCVOCDBE-UKILVPOCSA-N 1 0 433.577 3.849 40 0 IHABRO COc1cccc(C[NH+]2CCC3(CC2)CN(C)C[C@@H](C(=O)Nc2cccc(Cl)c2)O3)c1 ZINC000306139108 568771059 /nfs/dbraw/zinc/77/10/59/568771059.db2.gz SPSVFGPMBVZJLI-QFIPXVFZSA-N 1 0 443.975 3.653 40 0 IHABRO Cc1nc(CN2CC[C@]3(C[N@@H+](Cc4ccco4)C[C@H]3c3cn(C(C)C)cn3)C2=O)cs1 ZINC000306145171 568774197 /nfs/dbraw/zinc/77/41/97/568774197.db2.gz ZZYUBXUSCVRKCT-NZQKXSOJSA-N 1 0 439.585 3.840 40 0 IHABRO CCOC(=O)c1c2c(sc1NC(=O)c1cc(-c3ccccc3C)on1)C[C@H]([NH3+])CC2 ZINC000061997332 568791046 /nfs/dbraw/zinc/79/10/46/568791046.db2.gz CNFQVLBNHXHNFM-CYBMUJFWSA-N 1 0 425.510 3.957 40 0 IHABRO Cc1ccc(Nc2cc(-c3ccncc3)nc(NCCC[NH+](C)C)n2)c(Br)c1 ZINC000329001353 568808868 /nfs/dbraw/zinc/80/88/68/568808868.db2.gz KDRKSNKIPYCKJC-UHFFFAOYSA-N 1 0 441.377 3.561 40 0 IHABRO Cc1ccc2[nH]c(=O)c([C@H](c3nnnn3C3CCCCC3)N3CC[N@@H+]4CCC[C@H]4C3)cc2c1 ZINC000253499118 569208597 /nfs/dbraw/zinc/20/85/97/569208597.db2.gz PDTZOUQQAWYXDX-NZQKXSOJSA-N 1 0 447.587 3.610 40 0 IHABRO CC(C)COc1ccc(C(=O)NC(=S)Nc2ccccc2N2CC[NH+](C)CC2)cc1 ZINC000006708269 569218504 /nfs/dbraw/zinc/21/85/04/569218504.db2.gz MJFKOANKTQMGGY-UHFFFAOYSA-N 1 0 426.586 3.600 40 0 IHABRO COc1ccc(C[N@@H+]2CCC[C@H]([C@@H](NC(=O)[C@@H]3CCCO3)c3ccccn3)C2)c(C)c1C ZINC000019577340 569227244 /nfs/dbraw/zinc/22/72/44/569227244.db2.gz VNYUVYKEONCXHA-GVXSCFBNSA-N 1 0 437.584 3.956 40 0 IHABRO Cc1nc([C@]2(O)CCCN(C(=O)C[NH+]3CCCCC3)CC2)sc1COc1ccccc1 ZINC000019705285 569234173 /nfs/dbraw/zinc/23/41/73/569234173.db2.gz TZFAHWSOVZAIRA-DEOSSOPVSA-N 1 0 443.613 3.717 40 0 IHABRO CC(=O)NCc1cnn(-c2ccc(C)cc2)c1[C@@H]1CC[N@@H+](Cc2cnc(C(C)C)nc2)C1 ZINC000019708007 569234647 /nfs/dbraw/zinc/23/46/47/569234647.db2.gz YRBHIWOGNATQNX-OAQYLSRUSA-N 1 0 432.572 3.720 40 0 IHABRO CN(C)c1ncc(C[N@@H+]2CC[C@]3(C)[C@H]2CCCCC(=O)N3Cc2ccc(F)cc2)cn1 ZINC000019713673 569235633 /nfs/dbraw/zinc/23/56/33/569235633.db2.gz SMVGHPVDXBULDS-ZJSXRUAMSA-N 1 0 425.552 3.618 40 0 IHABRO O=C1N(Cc2ccc(F)cc2)CC=CCC12CC[NH+](Cc1ccnc(N3CCCC3)n1)CC2 ZINC000019742675 569236572 /nfs/dbraw/zinc/23/65/72/569236572.db2.gz TVFHFWAYYOKATN-UHFFFAOYSA-N 1 0 449.574 3.787 40 0 IHABRO CC[NH+](CC)CC(=O)N1CCCC[C@H]1c1ncc(C(=O)Nc2ccc(F)cc2)c(C)n1 ZINC000019764893 569238612 /nfs/dbraw/zinc/23/86/12/569238612.db2.gz CWILYYALEICDGM-FQEVSTJZSA-N 1 0 427.524 3.572 40 0 IHABRO CN(C)c1ncc(-c2ccc(C(N)=O)cc2)c([C@@H]2CCC[N@H+](CCc3ccccc3)C2)n1 ZINC000019694677 569326791 /nfs/dbraw/zinc/32/67/91/569326791.db2.gz HTXJXUUZVBPTHA-JOCHJYFZSA-N 1 0 429.568 3.731 40 0 IHABRO COCCNC(=O)c1cc([C@H]2CC[N@H+](Cc3ccc(C)cc3OC)C2)nc2ccccc21 ZINC000019761875 569328721 /nfs/dbraw/zinc/32/87/21/569328721.db2.gz BCPPJKACCLRDDR-IBGZPJMESA-N 1 0 433.552 3.918 40 0 IHABRO CC(=O)NC[C@H]1C[C@@H]2CC[N@@H+]1C[C@@H]2c1cc(-c2ccccc2Br)nc(C)n1 ZINC000008623367 291364693 /nfs/dbraw/zinc/36/46/93/291364693.db2.gz YRMIAPACWFKDLU-JZXOWHBKSA-N 1 0 429.362 3.528 40 0 biogenic,in-vitro IHABRO CCC[C@](C)(O)[C@@H]1C[C@]23C=C[C@]1(OC)[C@@]1(C)Oc4c5c(ccc4O)C[C@H]2[N@@H+](C)CC[C@]513 ZINC000096316387 291367069 /nfs/dbraw/zinc/36/70/69/291367069.db2.gz GGSNWFNWEAZKML-IUHQKKMASA-N 1 0 425.569 3.554 40 0 biogenic,in-vitro IHABRO CN(Cc1cccnc1)C(=O)[C@@H]1CCC[C@@H]([NH2+]Cc2cccc(Cl)c2)CN(C)C(=O)C1 ZINC000096113466 291368330 /nfs/dbraw/zinc/36/83/30/291368330.db2.gz NXJOTALSWQVIJJ-IFMALSPDSA-N 1 0 442.991 3.500 40 0 biogenic,in-vitro IHABRO COc1ccc(-n2cccc2[C@H]2[C@@H](c3ccccn3)NC(=S)N2CCC[NH+](C)C)cc1 ZINC000223237766 193956365 /nfs/dbraw/zinc/95/63/65/193956365.db2.gz LUSACEARKGVBFH-PKTZIBPZSA-N 1 0 435.597 3.805 40 0 IHABRO O=C1c2cccc3c(N4CC[NH2+]CC4)ccc(c23)C(=O)N1c1ccc(Br)cc1 ZINC000003015615 132260380 /nfs/dbraw/zinc/26/03/80/132260380.db2.gz UPVMXSLKBCIYCY-UHFFFAOYSA-N 1 0 436.309 3.813 40 0 IHABRO COc1cc(C[NH+]2CCC(O)(Cn3ccc4nc(Cl)ccc43)CC2)cc(OC)c1OC ZINC000012163209 522369601 /nfs/dbraw/zinc/36/96/01/522369601.db2.gz JNGSVNZCZMOWMN-UHFFFAOYSA-N 1 0 445.947 3.743 40 0 IHABRO NS(=O)(=O)c1ccc(CC[NH2+]Cc2ccc(OCc3ccc(Cl)cc3)cc2)cc1 ZINC000016401423 527312518 /nfs/dbraw/zinc/31/25/18/527312518.db2.gz SPWMZTSOBQKOQI-UHFFFAOYSA-N 1 0 430.957 3.899 40 0 IHABRO CC[NH+](CC)Cc1cc(OC(=O)c2cc(OC)c(OC)c(OC)c2)cc(C(=O)OC)c1 ZINC000001622051 555706356 /nfs/dbraw/zinc/70/63/56/555706356.db2.gz QOYTWCFNWSADSP-UHFFFAOYSA-N 1 0 431.485 3.560 40 0 IHABRO COc1cc([C@](O)(CC[NH+]2CCCCC2)c2ccc3c(c2)OCO3)cc(OC)c1OC ZINC000002048275 555728292 /nfs/dbraw/zinc/72/82/92/555728292.db2.gz MHJLLVYDIAGTRN-DEOSSOPVSA-N 1 0 429.513 3.553 40 0 IHABRO CCOC(=O)Oc1ccc([C@H](C[NH2+]C(C)C)OC(=O)OCC)cc1OC(=O)OCC ZINC000005830546 556067284 /nfs/dbraw/zinc/06/72/84/556067284.db2.gz MKFWHCDCVRHFGH-KRWDZBQOSA-N 1 0 427.450 3.969 40 0 IHABRO CCN(CC)S(=O)(=O)c1ccc(NC(=O)C2CC[NH+](Cc3ccc(C)cc3)CC2)cc1 ZINC000039751085 556438436 /nfs/dbraw/zinc/43/84/36/556438436.db2.gz PLYFETZMAPLOKL-UHFFFAOYSA-N 1 0 443.613 3.876 40 0 IHABRO COCCCNC(=O)c1ccccc1NC(=O)[C@H]1CCC[N@H+](Cc2ccccc2Cl)C1 ZINC000030941876 556516254 /nfs/dbraw/zinc/51/62/54/556516254.db2.gz SOMMHUZHFLFPDV-IBGZPJMESA-N 1 0 443.975 3.957 40 0 IHABRO COc1ccc(CNC(=O)[C@@H]2CCC[N@H+](Cc3ccccc3Cl)C2)c(OC)c1OC ZINC000044882760 556674358 /nfs/dbraw/zinc/67/43/58/556674358.db2.gz WHZQSCLVSBTPGZ-GOSISDBHSA-N 1 0 432.948 3.894 40 0 IHABRO COc1ccc(CNC(=O)[C@H]2CCC[N@H+](Cc3ccccc3Cl)C2)c(OC)c1OC ZINC000044882764 556674394 /nfs/dbraw/zinc/67/43/94/556674394.db2.gz WHZQSCLVSBTPGZ-SFHVURJKSA-N 1 0 432.948 3.894 40 0 IHABRO COc1cc(C[N@@H+]2CCC[C@H]([C@@H](NC(=O)C(C)(C)C)c3ccccn3)C2)cc2c1OCO2 ZINC000019081837 556696470 /nfs/dbraw/zinc/69/64/70/556696470.db2.gz ZSDHGEOVOSZXSC-PGRDOPGGSA-N 1 0 439.556 3.935 40 0 IHABRO CC(=O)Nc1ccc([C@@H](O)C[NH+]2CCC3(CC2)C[C@@H](O)c2cc(Cl)c(C)cc2O3)cc1 ZINC000019125655 556703197 /nfs/dbraw/zinc/70/31/97/556703197.db2.gz UQAUMGXHIRLYEN-YADHBBJMSA-N 1 0 444.959 3.991 40 0 IHABRO Cn1ccnc1COc1ccc(C[NH+]2CCC(O)(COc3ccc(F)cc3)CC2)cc1 ZINC000257307861 556718106 /nfs/dbraw/zinc/71/81/06/556718106.db2.gz TUKOVDYQMORMGB-UHFFFAOYSA-N 1 0 425.504 3.544 40 0 IHABRO CCc1ncc(C[N@@H+]2CC[C@](Cc3ccc(-c4cccnc4)cc3)(C(=O)N(C)C)C2)cn1 ZINC000019523319 556780761 /nfs/dbraw/zinc/78/07/61/556780761.db2.gz NXERKRHNRITEEV-AREMUKBSSA-N 1 0 429.568 3.624 40 0 IHABRO CCCOc1ccccc1C[NH+]1CCC(O)(Cn2nc(-c3cccs3)ccc2=O)CC1 ZINC000019525161 556782692 /nfs/dbraw/zinc/78/26/92/556782692.db2.gz QKRJPCLIOXUGKJ-UHFFFAOYSA-N 1 0 439.581 3.788 40 0 IHABRO CCOc1ncc([C@]2(O)CC[C@H]3C[N@H+](Cc4[nH]c5ccccc5c4C)C[C@H]32)c(OCC)n1 ZINC000019531777 556792219 /nfs/dbraw/zinc/79/22/19/556792219.db2.gz CAMKBURYNIVZEQ-WVFSIPRWSA-N 1 0 436.556 3.793 40 0 IHABRO COCCCNc1ncc(-c2ccc(F)cc2)c(-c2cnc(C3CC[NH2+]CC3)nc2C)n1 ZINC000019552681 556796525 /nfs/dbraw/zinc/79/65/25/556796525.db2.gz DXBMIESTIRTKLI-UHFFFAOYSA-N 1 0 436.535 3.964 40 0 IHABRO COc1cccc([C@@H]2CN(C(=O)C[N@@H+]3CCC4(C3)CCCCC4)C[C@H]2c2csnn2)c1 ZINC000019566030 556806562 /nfs/dbraw/zinc/80/65/62/556806562.db2.gz UWSOKDFSHQEBOG-LEWJYISDSA-N 1 0 440.613 3.913 40 0 IHABRO Cc1cc(C(=O)CN2CCC(O)(C[N@@H+]3CCCC[C@@H]3c3cccnc3)CC2)c(C)s1 ZINC000019567829 556807765 /nfs/dbraw/zinc/80/77/65/556807765.db2.gz BAGVEDPACJJYEH-JOCHJYFZSA-N 1 0 427.614 3.997 40 0 IHABRO COCC(=O)N[C@@H](c1ccccn1)[C@H]1CCC[N@H+](Cc2cc3c(cc2OC)CCCC3)C1 ZINC000019592990 556829149 /nfs/dbraw/zinc/82/91/49/556829149.db2.gz UBYJPRQFSOUNTN-HFZDXXHNSA-N 1 0 437.584 3.685 40 0 IHABRO Cc1cc(-c2cnc(N)nc2)cc(C2CC[NH+](CC(=O)N3CCCc4ccccc43)CC2)n1 ZINC000019691948 556847875 /nfs/dbraw/zinc/84/78/75/556847875.db2.gz PGRRQPMQELTEKW-UHFFFAOYSA-N 1 0 442.567 3.588 40 0 IHABRO Cc1cnc(-c2nc(C[N@H+](C)C[C@H]3CC=CCC3)ncc2C(=O)NCc2ccccc2)cn1 ZINC000019696827 556854076 /nfs/dbraw/zinc/85/40/76/556854076.db2.gz LRFCQVBMOQEDPS-NRFANRHFSA-N 1 0 442.567 3.960 40 0 IHABRO CNc1nc([C@H]2CCC[NH2+]2)nc2c1CN(CC(=O)Nc1ccccc1-c1ccccc1)CC2 ZINC000019710811 556874320 /nfs/dbraw/zinc/87/43/20/556874320.db2.gz RPXDDHKRAXAGDV-HSZRJFAPSA-N 1 0 442.567 3.607 40 0 IHABRO CCc1ncc(C[NH+]2CCC(c3ccc(C(=O)Nc4ccccc4OC)c(N)n3)CC2)cn1 ZINC000019765842 556910762 /nfs/dbraw/zinc/91/07/62/556910762.db2.gz FTTQTCFGKBSUPO-UHFFFAOYSA-N 1 0 446.555 3.657 40 0 IHABRO CCc1cc(N2CCOCC2)nc(C2=CC[N@H+](C[C@@H](O)c3ccc4ccccc4c3)CC2)n1 ZINC000072339554 556911765 /nfs/dbraw/zinc/91/17/65/556911765.db2.gz DTQVKVXGIZPSIC-RUZDIDTESA-N 1 0 444.579 3.852 40 0 IHABRO CCOc1ccc(C[N@@H+]2CCC[C@@H](c3cc(N(C)C)nc(-c4cccnc4)n3)C2)cc1CO ZINC000072352946 556925409 /nfs/dbraw/zinc/92/54/09/556925409.db2.gz ZQPVZFYDQCYLML-OAQYLSRUSA-N 1 0 447.583 3.875 40 0 IHABRO COc1cccc(-c2noc([C@H]3CC[N@H+](Cc4ccc(OC)c(OC)c4OC)C3)n2)c1 ZINC000072369912 556933741 /nfs/dbraw/zinc/93/37/41/556933741.db2.gz ZNXDPSAWPMPMEV-KRWDZBQOSA-N 1 0 425.485 3.761 40 0 IHABRO COc1ccc(/C=[N+]2\NC(=O)[C@H](NC(=O)c3ccc(Cl)cc3)[C@H]2c2ccc(C)cc2)cc1 ZINC000409058412 556935409 /nfs/dbraw/zinc/93/54/09/556935409.db2.gz OLVXTTQVOQUABJ-VNGKGULCSA-O 1 0 448.930 3.673 40 0 IHABRO O=C(N[C@H]1C(=O)N/[N+](=C\c2ccc(F)cc2)[C@@H]1c1ccc(Cl)cc1)c1ccc(F)cc1 ZINC000409054871 556938478 /nfs/dbraw/zinc/93/84/78/556938478.db2.gz OGQVLXXYTVFTGO-VNILXRMASA-O 1 0 440.857 3.634 40 0 IHABRO Cc1cccc(C(=O)N[C@H]2C(=O)N/[N+](=C\c3ccccc3C)[C@H]2c2ccc(Cl)cc2)c1 ZINC000409061916 556939588 /nfs/dbraw/zinc/93/95/88/556939588.db2.gz JYIPLLSJUOQTDN-WSBKAMHLSA-O 1 0 432.931 3.973 40 0 IHABRO Cc1ccc(/C=[N+]2\NC(=O)[C@@H](NC(=O)c3cccc(C)c3)[C@H]2c2ccc(Cl)cc2)cc1 ZINC000409064242 556940933 /nfs/dbraw/zinc/94/09/33/556940933.db2.gz BUULJJIFMJFRJN-LMOLPZMTSA-O 1 0 432.931 3.973 40 0 IHABRO CC(=O)N1CCC[C@H](c2ccccc2CC2(C(N)=O)CC[NH+](C3CCCCC3)CC2)C1 ZINC000072372436 556942796 /nfs/dbraw/zinc/94/27/96/556942796.db2.gz KZOVPQFKRUHESJ-QFIPXVFZSA-N 1 0 425.617 3.855 40 0 IHABRO Cc1ccc(/C=[N+]2\NC(=O)[C@@H](NC(=O)c3ccc(F)cc3)[C@H]2c2ccc(Cl)cc2)cc1 ZINC000409071917 556945730 /nfs/dbraw/zinc/94/57/30/556945730.db2.gz QKRNPVOHBVULID-NGTVUAHZSA-O 1 0 436.894 3.804 40 0 IHABRO COc1ccc([C@H]2[C@@H](NC(=O)c3cccc(C)c3)C(=O)N/[N+]2=C\c2ccccc2Cl)cc1 ZINC000409073811 556946780 /nfs/dbraw/zinc/94/67/80/556946780.db2.gz TWTRGMAVPQFQHH-WSBKAMHLSA-O 1 0 448.930 3.673 40 0 IHABRO O=c1cc([C@H]2CCC[N@H+](Cc3ccc(Sc4ncccn4)o3)C2)nc(-c2ccncc2)[nH]1 ZINC000072392976 556964530 /nfs/dbraw/zinc/96/45/30/556964530.db2.gz FGYYZTMRYHHOEN-KRWDZBQOSA-N 1 0 446.536 3.746 40 0 IHABRO COc1ccc2c(c1)c([C@H]1C[N@H+](Cc3c(C)nn(C(C)C)c3C)C[C@@H]1NC(C)=O)cn2C ZINC000072395732 556968102 /nfs/dbraw/zinc/96/81/02/556968102.db2.gz SYAKZDHRDJUYRM-RPWUZVMVSA-N 1 0 437.588 3.685 40 0 IHABRO CO[C@H]1CC[C@H](C(=O)NC2CC[NH+](Cc3cc(-c4ccc(F)cc4)nn3C)CC2)CC1 ZINC000257234007 556984918 /nfs/dbraw/zinc/98/49/18/556984918.db2.gz GRRGZOLTNQQQNX-LBZQVFOQSA-N 1 0 428.552 3.512 40 0 IHABRO COc1ccc(S(=O)(=O)NC(C)C)cc1NC(=O)c1ccc(C[NH+]2CCCCC2)cc1 ZINC000020111547 556986039 /nfs/dbraw/zinc/98/60/39/556986039.db2.gz HDOQJGDWMQCWLE-UHFFFAOYSA-N 1 0 445.585 3.620 40 0 IHABRO CCC(C)(C)n1nnnc1[C@@H](c1ccccc1OC)N1CC[NH+](C2CCCCC2)CC1 ZINC000020140073 556989489 /nfs/dbraw/zinc/98/94/89/556989489.db2.gz RZGFCIXNRWMHQZ-JOCHJYFZSA-N 1 0 426.609 3.867 40 0 IHABRO CC[NH+](CC)Cc1ccc(NC(=S)NC(=O)c2cc(OC)c(OC)c(OC)c2)cc1 ZINC000010003949 557200503 /nfs/dbraw/zinc/20/05/03/557200503.db2.gz MTNRPHOLXIMYHG-UHFFFAOYSA-N 1 0 431.558 3.681 40 0 IHABRO Cc1ccc(S(=O)(=O)Nc2ccc(C(=O)NCCC[NH+]3CCC(C)CC3)cc2)cc1 ZINC000010112518 557205127 /nfs/dbraw/zinc/20/51/27/557205127.db2.gz YITPLJPTRGVCLV-UHFFFAOYSA-N 1 0 429.586 3.648 40 0 IHABRO Cc1ncsc1CCOc1ccc(C[N@@H+]2C[C@H](O)[C@@H](Oc3cccc(F)c3)C2)cc1 ZINC000585268807 557209834 /nfs/dbraw/zinc/20/98/34/557209834.db2.gz DHKIMWMJTPXNBX-VXKWHMMOSA-N 1 0 428.529 3.836 40 0 IHABRO Cc1cnn(CCOc2ccc(C[NH+]3CCC(O)(COc4ccc(C)cc4)CC3)cc2)c1 ZINC000585273026 557215346 /nfs/dbraw/zinc/21/53/46/557215346.db2.gz MSAALKCBZLQBHP-UHFFFAOYSA-N 1 0 435.568 3.985 40 0 IHABRO Cc1ccc(OCC2(O)CC[NH+](CC3(O)CCN(c4ccc(F)cc4)CC3)CC2)c(C)c1 ZINC000585283179 557222859 /nfs/dbraw/zinc/22/28/59/557222859.db2.gz QSYSUPPEYINHGM-UHFFFAOYSA-N 1 0 442.575 3.680 40 0 IHABRO CCN1C[C@@]2(CC1=O)CN(C(=O)Nc1ccccc1)CC[N@H+](Cc1ccc(C)s1)C2 ZINC000097952816 557230733 /nfs/dbraw/zinc/23/07/33/557230733.db2.gz OZAPCCJMLKTHNY-QHCPKHFHSA-N 1 0 426.586 3.645 40 0 IHABRO CC[C@H](C)c1ccc(OCC(=O)Nc2cc(C(=O)OC)ccc2N2CC[NH+](C)CC2)cc1 ZINC000057313230 557244218 /nfs/dbraw/zinc/24/42/18/557244218.db2.gz DOOXOBVRQBSFMJ-SFHVURJKSA-N 1 0 439.556 3.756 40 0 IHABRO Cc1ccc2cc(CN(CCO)[C@H](c3nnnn3C3CCCCC3)C(C)C)c(=O)[nH]c2c1 ZINC000013498568 557328091 /nfs/dbraw/zinc/32/80/91/557328091.db2.gz ZRYCJIWSIKSPME-QFIPXVFZSA-N 1 0 438.576 3.520 40 0 IHABRO Cc1cc([C@@H]2[C@H](c3ccccn3)NC(=S)N2C(C)C)c(C)n1CCC[NH+]1CCOCC1 ZINC000222824021 557390491 /nfs/dbraw/zinc/39/04/91/557390491.db2.gz RRTAQKZWMMGAQP-XZOQPEGZSA-N 1 0 441.645 3.603 40 0 IHABRO Cc1ccc(C(=O)N/C(=C\c2ccco2)C(=O)Nc2ccc(N3CC[NH+](C)CC3)cc2)cc1 ZINC000223151593 557439523 /nfs/dbraw/zinc/43/95/23/557439523.db2.gz PAVQOJIHUQSNBK-MOHJPFBDSA-N 1 0 444.535 3.749 40 0 IHABRO CCOc1cc(C[NH2+]Cc2ccccc2Cl)cc(Br)c1OCC(N)=O ZINC000016688336 557475485 /nfs/dbraw/zinc/47/54/85/557475485.db2.gz LUCSSSPWPQUPEL-UHFFFAOYSA-N 1 0 427.726 3.655 40 0 IHABRO C[NH+]1CCC(Oc2ccc(CNS(=O)(=O)c3ccc4c(c3)CCC(C)(C)O4)cc2)CC1 ZINC000223707294 557504473 /nfs/dbraw/zinc/50/44/73/557504473.db2.gz NWAXIYZGTMZDOP-UHFFFAOYSA-N 1 0 444.597 3.742 40 0 IHABRO Cc1ccc([C@H](c2nnnn2CCc2ccccc2)N2CC[NH+](C3CCCC3)CC2)cc1 ZINC000020142228 557516014 /nfs/dbraw/zinc/51/60/14/557516014.db2.gz MJMKYGVKACMINZ-RUZDIDTESA-N 1 0 430.600 3.874 40 0 IHABRO C[C@@H]1C[C@H](C)C[N@@H+](CCCNC(=O)c2cccc(N(C)S(=O)(=O)c3ccccc3)c2)C1 ZINC000224256873 557581746 /nfs/dbraw/zinc/58/17/46/557581746.db2.gz XNCIXAYIAGDCQC-BGYRXZFFSA-N 1 0 443.613 3.610 40 0 IHABRO C[NH+]1CCC(Oc2ccc(CNC(=S)Nc3ccc(N4CCCC4=O)cc3)cc2)CC1 ZINC000225773305 557775543 /nfs/dbraw/zinc/77/55/43/557775543.db2.gz XDKLHTZMEHWFHW-UHFFFAOYSA-N 1 0 438.597 3.773 40 0 IHABRO COC(=O)c1ccc(C)c(NC(=S)NCc2ccc(OC3CC[NH+](C)CC3)cc2)c1 ZINC000225772669 557775598 /nfs/dbraw/zinc/77/55/98/557775598.db2.gz XVBAXSKIFJGVRJ-UHFFFAOYSA-N 1 0 427.570 3.741 40 0 IHABRO C[NH+]1CCC(Oc2ccc(CNC(=S)Nc3cccc(N4CCCC4=O)c3)cc2)CC1 ZINC000225773675 557775859 /nfs/dbraw/zinc/77/58/59/557775859.db2.gz KEEOSPLKOHLKPL-UHFFFAOYSA-N 1 0 438.597 3.773 40 0 IHABRO COC(=O)c1ccc(N2CC[NH+](C)CC2)c(NC(=O)c2ccc(OCC(C)C)cc2)c1 ZINC000059294580 557820025 /nfs/dbraw/zinc/82/00/25/557820025.db2.gz SBNBNMQPJWVZEK-UHFFFAOYSA-N 1 0 425.529 3.512 40 0 IHABRO COc1ccc2c(c1Oc1nnnn1-c1ccccc1)[C@@]13C=CC=C[C@H]1[C@@H](C2)[N@@H+](C)CC3 ZINC000253504732 560037720 /nfs/dbraw/zinc/03/77/20/560037720.db2.gz LESJUFQCEZICRC-WZOHSFFVSA-N 1 0 427.508 3.703 40 0 biogenic,in-vitro IHABRO O=C(CN1CCC(c2cncc(Nc3ccccn3)n2)CC1)N1CCCc2ccccc21 ZINC000257256918 568691813 /nfs/dbraw/zinc/69/18/13/568691813.db2.gz KNJZZKDHKUWWDK-UHFFFAOYSA-N 1 0 428.540 3.774 40 0 IHABRO Cc1nc([C@@H]2CCC[N@H+](Cc3ccccc3Cl)C2)nc(C)c1CC(=O)N1CCOCC1 ZINC000257274795 568699652 /nfs/dbraw/zinc/69/96/52/568699652.db2.gz NMRLYZYYQMVEKO-HXUWFJFHSA-N 1 0 442.991 3.528 40 0 IHABRO COc1ccccc1[C@H]1CN(C(=O)C2(C)CC[NH+](Cc3ccccc3)CC2)CCN1C(C)=O ZINC000257275532 568700279 /nfs/dbraw/zinc/70/02/79/568700279.db2.gz NPUGYJYPMKHGIY-XMMPIXPASA-N 1 0 449.595 3.729 40 0 IHABRO COc1cccc(Nc2cc(C)[nH+]c([C@@H]3CCN(C(=O)CCn4ccccc4=O)C3)c2)c1 ZINC000257320956 568720055 /nfs/dbraw/zinc/72/00/55/568720055.db2.gz VZMBRRNXRPHQSV-LJQANCHMSA-N 1 0 432.524 3.710 40 0 IHABRO C[N@@H+]1CCCCC[C@@H]2N(C(=O)CCNC(=O)c3cccnc3)[C@H](Cc3ccccc3)C[C@@]21C ZINC000257340671 568728907 /nfs/dbraw/zinc/72/89/07/568728907.db2.gz ZHDADQRYFFTNMH-DXBVXKBHSA-N 1 0 448.611 3.678 40 0 IHABRO COc1cccc(C[N@@H+]2C[C@H](c3cccnc3)[C@]3(C2)OCCN(Cc2ccsc2)C3=O)c1 ZINC000306123585 568762817 /nfs/dbraw/zinc/76/28/17/568762817.db2.gz AQXFDUSELITRMN-NOZRDPDXSA-N 1 0 449.576 3.549 40 0 IHABRO c1csc(C[N@H+]2CCN(CC3CC3)[C@H](c3cn4c(cccc4N4CCOCC4)n3)C2)c1 ZINC000306125941 568763959 /nfs/dbraw/zinc/76/39/59/568763959.db2.gz DGNYXVQSWMPMSO-QFIPXVFZSA-N 1 0 437.613 3.501 40 0 IHABRO Cc1cccc(C[N@H+]2C[C@@H](c3cn(C(C)C)cn3)[C@]3(CCN(Cc4ccncc4)C3=O)C2)n1 ZINC000306128256 568765131 /nfs/dbraw/zinc/76/51/31/568765131.db2.gz GVLOYIYSYUYNKW-OZXSUGGESA-N 1 0 444.583 3.581 40 0 IHABRO Cc1ccc(Nc2cc(C(F)(F)F)nc(NCCC[NH+](C)C)n2)c(Br)c1 ZINC000329013597 568809316 /nfs/dbraw/zinc/80/93/16/568809316.db2.gz MQZXXGWGTCGRBG-UHFFFAOYSA-N 1 0 432.288 3.517 40 0 IHABRO C[NH+](C)CCCNc1nc(Nc2ccc(F)cc2Br)cc(-c2ccccc2)n1 ZINC000329025777 568809698 /nfs/dbraw/zinc/80/96/98/568809698.db2.gz PIUTYPQUOAOWPT-UHFFFAOYSA-N 1 0 444.352 3.996 40 0 IHABRO C[NH+](C)CCNc1nc(NCc2ccccc2F)cc(-c2cccc(OC(F)(F)F)c2)n1 ZINC000329054881 568810618 /nfs/dbraw/zinc/81/06/18/568810618.db2.gz VMKRXZQMLJIHPA-UHFFFAOYSA-N 1 0 449.452 3.611 40 0 IHABRO C[C@@H]1[C@H]2CC[C@@]3(O)[C@@H]4C[C@H](O)[C@H]5C[C@H](O)CC[C@]5(C)[C@H]4C[C@H]3[C@@H]2C[N@@H+]2C[C@@H](C)CC[C@@H]12 ZINC000070688115 568918218 /nfs/dbraw/zinc/91/82/18/568918218.db2.gz NQGYOUYEGZOZBN-PMVNFQONSA-N 1 0 431.661 3.678 40 0 biogenic IHABRO CCn1ncc(C[N@@H+]2CCC[C@@H]([C@@H](NC(=O)c3ccccc3OC)c3ccccn3)C2)c1C ZINC000019523936 569226769 /nfs/dbraw/zinc/22/67/69/569226769.db2.gz ZMWMGFAFRVEDCI-CJFMBICVSA-N 1 0 447.583 3.998 40 0 IHABRO COc1ccc(C[N@@H+]2CC[C@H](c3nc(N(C)C)ncc3-c3cncnc3)C2)cc1OC(C)C ZINC000019695053 569229521 /nfs/dbraw/zinc/22/95/21/569229521.db2.gz YFZNPOPWEOKOCK-IBGZPJMESA-N 1 0 448.571 3.785 40 0 IHABRO CC(C)[N@@H+]1CC[C@H](c2c(CNC(=O)c3cc(C(F)(F)F)n[nH]3)cnn2-c2ccccc2)C1 ZINC000019707992 569234548 /nfs/dbraw/zinc/23/45/48/569234548.db2.gz RYYTYIMQJDYMAX-HNNXBMFYSA-N 1 0 446.477 3.742 40 0 IHABRO CCN(CC)C(=O)c1cnc([C@H]2CC[N@H+](Cc3c[nH]nc3-c3ccc(OC)cc3)C2)nc1C ZINC000019757517 569237139 /nfs/dbraw/zinc/23/71/39/569237139.db2.gz AZJJQDAZPXATSH-IBGZPJMESA-N 1 0 448.571 3.655 40 0 IHABRO CCCCOc1cccc(C(=O)NC(=S)Nc2ccccc2N2CC[NH+](C)CC2)c1 ZINC000033629964 569245135 /nfs/dbraw/zinc/24/51/35/569245135.db2.gz RBGUNBFIQNSQIM-UHFFFAOYSA-N 1 0 426.586 3.744 40 0 IHABRO C[NH+](C)CCCNc1nc(-c2ccccc2)cc(=NNc2c(F)c(F)cc(F)c2F)[nH]1 ZINC000329069727 569582860 /nfs/dbraw/zinc/58/28/60/569582860.db2.gz ZAIZMNDZWYVRDX-UHFFFAOYSA-N 1 0 434.441 4.503 40 0 IHABRO COc1ccc(C[NH2+]C[C@H]2O[C@H](Cc3cc(COc4ccccc4)on3)CC[C@@H]2O)cc1 ZINC000077262984 291371140 /nfs/dbraw/zinc/37/11/40/291371140.db2.gz AHSOGQZHTBGHGG-ZKMPZPQNSA-N 1 0 438.524 3.503 40 0 biogenic,in-vitro IHABRO CC(C)C(=O)N1CCCc2cc([C@H](O)C[NH+]3CCN(c4ccc(F)cc4)CC3)ccc21 ZINC000019085741 519469917 /nfs/dbraw/zinc/46/99/17/519469917.db2.gz WLBFYCOZGIBFSM-XMMPIXPASA-N 1 0 425.548 3.617 40 0 IHABRO COc1cc(C[NH2+]CCCSc2nnnn2C)ccc1OCc1ccc(Cl)cc1 ZINC000022109138 522450591 /nfs/dbraw/zinc/45/05/91/522450591.db2.gz LUMHVWXKISTSQK-UHFFFAOYSA-N 1 0 433.965 3.723 40 0 IHABRO Cc1c(Nc2cc(-c3ccncc3)nc(NCCC[NH+](C)C)n2)cccc1C(F)(F)F ZINC000328985718 525824189 /nfs/dbraw/zinc/82/41/89/525824189.db2.gz HUMQJKKDRIYDJM-UHFFFAOYSA-N 1 0 430.478 3.817 40 0 IHABRO C[C@H]([NH2+]Cc1cc(Br)c(OCC(N)=O)c(Br)c1)c1ccccc1 ZINC000036612928 556511497 /nfs/dbraw/zinc/51/14/97/556511497.db2.gz GRQAHBWYRPAKGG-NSHDSACASA-N 1 0 442.151 3.927 40 0 IHABRO O=C1C=C(N2CC[NH+](C(c3ccccc3)c3ccccc3)CC2)C(=O)N1c1ccc(F)cc1 ZINC000015307225 556518381 /nfs/dbraw/zinc/51/83/81/556518381.db2.gz JBITWOKFEMWDBI-UHFFFAOYSA-N 1 0 441.506 3.990 40 0 IHABRO CC[NH+]1CCN(c2ccc(NC(=S)NC(=O)c3cccc(Br)c3)cc2)CC1 ZINC000032125322 556534860 /nfs/dbraw/zinc/53/48/60/556534860.db2.gz ZILBDOGKXGDZFJ-UHFFFAOYSA-N 1 0 447.402 3.718 40 0 IHABRO Cc1cc(S(=O)(=O)NCc2ccc(C[NH+]3CCCCC3)cc2)ccc1N1CCCC1=O ZINC000044875200 556673927 /nfs/dbraw/zinc/67/39/27/556673927.db2.gz IZXUXXPEOARNDS-UHFFFAOYSA-N 1 0 441.597 3.586 40 0 IHABRO CC(C)C(=O)N1CCC[C@@H](c2cc(=O)[nH]c(C3CC[NH+](Cc4ccsc4)CC3)n2)C1 ZINC000019085473 556699393 /nfs/dbraw/zinc/69/93/93/556699393.db2.gz AWKNJKUKFLFHDV-LJQANCHMSA-N 1 0 428.602 3.573 40 0 IHABRO CCn1c(C)[n+](-c2ccccc2)c2ccc(S(=O)(=O)N(C(C)=O)c3ccccc3)cc21 ZINC000000829504 556700275 /nfs/dbraw/zinc/70/02/75/556700275.db2.gz GZWOXVKBWJQEHT-UHFFFAOYSA-N 1 0 434.541 3.988 40 0 IHABRO Cc1cc(-c2cnc3cc(C)nn3c2[C@@H]2CCC[N@@H+](CC(=O)N(C(C)C)C(C)C)C2)on1 ZINC000019124112 556702542 /nfs/dbraw/zinc/70/25/42/556702542.db2.gz OTWHISXVBUPTTA-LJQANCHMSA-N 1 0 438.576 3.826 40 0 IHABRO CC(=O)Nc1cccc([C@@H]2C[N@H+](CCOc3ccc(F)cc3)C[C@]23CCCCC(=O)N3)c1 ZINC000257320334 556704130 /nfs/dbraw/zinc/70/41/30/556704130.db2.gz VWIGQIIJFOYTLL-UKILVPOCSA-N 1 0 439.531 3.691 40 0 IHABRO Cc1ccc(Cl)c(OC[C@@]2(O)CCC[N@H+](CC(=O)NCCc3ccccc3)CC2)c1 ZINC000257327128 556705187 /nfs/dbraw/zinc/70/51/87/556705187.db2.gz XABPTKXFCDGDED-XMMPIXPASA-N 1 0 430.976 3.603 40 0 IHABRO COc1ccc(NC(=S)N(CC[NH+](C)C)Cc2cc3c(C)cc(C)cc3[nH]c2=O)cc1 ZINC000000880659 556732536 /nfs/dbraw/zinc/73/25/36/556732536.db2.gz IXEYZBUDUFAGKW-UHFFFAOYSA-N 1 0 438.597 3.914 40 0 IHABRO COc1ccccc1NC(=S)N(CC[NH+](C)C)Cc1cc2cc(C)c(C)cc2[nH]c1=O ZINC000000880671 556732601 /nfs/dbraw/zinc/73/26/01/556732601.db2.gz XICRYWVHSLURCP-UHFFFAOYSA-N 1 0 438.597 3.914 40 0 IHABRO O=C(Nc1ccc([C@@H](O)C[NH+]2CCC3(CC2)C[C@@H](O)c2cc(F)ccc2O3)cc1)C1CC1 ZINC000019332377 556737574 /nfs/dbraw/zinc/73/75/74/556737574.db2.gz NIEKFWQFORBKII-YADHBBJMSA-N 1 0 440.515 3.558 40 0 IHABRO O=C(c1cccs1)N1CCc2nc([C@H]3CCC[N@@H+](C4CCCCC4)C3)[nH]c(=O)c2C1 ZINC000019342761 556740695 /nfs/dbraw/zinc/74/06/95/556740695.db2.gz JVRMXYIUNQLARV-INIZCTEOSA-N 1 0 426.586 3.542 40 0 IHABRO C[C@@H](C(=O)N1CC[C@H](c2nc3c(c(=O)[nH]2)CC[N@@H+](C2CCCCC2)C3)C1)c1ccccc1 ZINC000019459022 556766417 /nfs/dbraw/zinc/76/64/17/556766417.db2.gz DSVBFHRNFXXDHL-QUCCMNQESA-N 1 0 434.584 3.580 40 0 IHABRO Cc1c(Cl)cccc1NC(=O)CSc1nnc(-c2ccncc2)n1CCC[NH+](C)C ZINC000001224057 556769264 /nfs/dbraw/zinc/76/92/64/556769264.db2.gz CSMUQVFJPNWSBC-UHFFFAOYSA-N 1 0 444.992 3.984 40 0 IHABRO CCC(=O)N1CCCc2cc([C@@H](O)C[NH+]3CCC(O)(c4ccc(F)cc4)CC3)ccc21 ZINC000019498873 556770677 /nfs/dbraw/zinc/77/06/77/556770677.db2.gz QEFGDCQQAUQIJU-QHCPKHFHSA-N 1 0 426.532 3.532 40 0 IHABRO CCNC(=O)[C@@]1(Cc2ccccc2-c2cccnc2)CCC[N@H+](Cc2cnn(CC)c2)C1 ZINC000019528758 556789178 /nfs/dbraw/zinc/78/91/78/556789178.db2.gz VTHNQNDSJHIJEG-AREMUKBSSA-N 1 0 431.584 3.926 40 0 IHABRO CCNC(=O)[C@]1(Cc2ccc(-c3ccccc3)cc2)CC[N@H+](Cc2c(C)nn(C)c2OC)C1 ZINC000019529127 556790634 /nfs/dbraw/zinc/79/06/34/556790634.db2.gz PIVAYBHTRIEVOW-MHZLTWQESA-N 1 0 446.595 3.975 40 0 IHABRO CCOc1ccc(CC(=O)N2CCCC[C@@H]2c2nc3c(c(=O)[nH]2)CC[N@@H+](C(C)C)C3)cc1 ZINC000019532994 556793049 /nfs/dbraw/zinc/79/30/49/556793049.db2.gz KVPTWYSLHYPCAG-JOCHJYFZSA-N 1 0 438.572 3.644 40 0 IHABRO COc1cc(C[NH+]2CCC(c3nc(-c4nccs4)cc(=O)[nH]3)CC2)cc(OC)c1OC ZINC000019549707 556794620 /nfs/dbraw/zinc/79/46/20/556794620.db2.gz IUDMKGPDISPIFU-UHFFFAOYSA-N 1 0 442.541 3.711 40 0 IHABRO COc1ccc([C@@H](O)C[NH+]2CCC3(CC2)C[C@@H](O)c2cc(Cl)ccc2O3)cc1OC ZINC000019559899 556801534 /nfs/dbraw/zinc/80/15/34/556801534.db2.gz CSWLEDBZLRTTHX-MOPGFXCFSA-N 1 0 433.932 3.741 40 0 IHABRO COc1ccc([C@H](O)C[NH+]2CCC3(CC2)C[C@@H](O)c2cc(Cl)ccc2O3)cc1OC ZINC000019559902 556801548 /nfs/dbraw/zinc/80/15/48/556801548.db2.gz CSWLEDBZLRTTHX-RTBURBONSA-N 1 0 433.932 3.741 40 0 IHABRO COc1ccc2c(c1)[nH]cc2[C@H](O)C[NH+]1CCC2(CC1)C[C@@H](O)c1cc(OC)ccc1O2 ZINC000019562174 556803547 /nfs/dbraw/zinc/80/35/47/556803547.db2.gz AXJSHCAYUXIJLL-DHIUTWEWSA-N 1 0 438.524 3.569 40 0 IHABRO CCCCNC(=S)N(CCC[NH+](CC)CC)Cc1cc2ccc(OC)cc2[nH]c1=O ZINC000004162024 556820313 /nfs/dbraw/zinc/82/03/13/556820313.db2.gz YEQAJDWSTJNSBM-UHFFFAOYSA-N 1 0 432.634 3.745 40 0 IHABRO C[NH+](C)CCN[C@H]1c2cc(-c3ccc(F)cc3)cnc2Sc2nc(-c3cccnc3)nn21 ZINC000019582920 556820460 /nfs/dbraw/zinc/82/04/60/556820460.db2.gz GWDLZTMYEQIDBB-OAQYLSRUSA-N 1 0 447.543 3.704 40 0 IHABRO Cc1cc(Cc2ccc(F)cc2)cc(C2CCN(C(=O)[C@@H](C)C[NH+]3CCOCC3)CC2)n1 ZINC000019691609 556847120 /nfs/dbraw/zinc/84/71/20/556847120.db2.gz SHWJNSSJUUGMPY-IBGZPJMESA-N 1 0 439.575 3.794 40 0 IHABRO Cc1nc([C@H]2CCC[N@H+](Cc3ccccc3N3CCC(O)CC3)C2)nc2c1CCCN2C ZINC000019706726 556865166 /nfs/dbraw/zinc/86/51/66/556865166.db2.gz OWZOKTKOQVKZNO-NRFANRHFSA-N 1 0 435.616 3.508 40 0 IHABRO CNc1nc(C2CC[NH2+]CC2)nc2c1CCN(C(=O)c1ccccc1-c1ccccc1)C2 ZINC000019710686 556874359 /nfs/dbraw/zinc/87/43/59/556874359.db2.gz MIDUWKBUWNASIQ-UHFFFAOYSA-N 1 0 427.552 3.851 40 0 IHABRO CN(C)c1ncc(C[NH+]2CCC([C@H]3CCCCN3C(=O)Cc3ccccc3F)CC2)cn1 ZINC000019746561 556892258 /nfs/dbraw/zinc/89/22/58/556892258.db2.gz UNOCXPMFFMYWPV-HSZRJFAPSA-N 1 0 439.579 3.518 40 0 IHABRO Cc1nc([C@@H]2CCC[N@H+](Cc3cccnc3)C2)nc2c1CCCN2CCc1ccccn1 ZINC000019752954 556896693 /nfs/dbraw/zinc/89/66/93/556896693.db2.gz LLMIFFITUQJPMR-JOCHJYFZSA-N 1 0 428.584 3.950 40 0 IHABRO Cc1ncc(C[NH+]2CCC(Cc3ncncc3C(=O)NCc3ccccc3F)CC2)s1 ZINC000019756831 556900896 /nfs/dbraw/zinc/90/08/96/556900896.db2.gz NVBSHEGABQYEKD-UHFFFAOYSA-N 1 0 439.560 3.765 40 0 IHABRO CC(C)NC(=O)c1cc([C@@H]2CCN(C(=O)CC[NH+]3CCC(C)CC3)C2)nc2ccccc21 ZINC000019761211 556904516 /nfs/dbraw/zinc/90/45/16/556904516.db2.gz ATGODDOXYQPAKB-HXUWFJFHSA-N 1 0 436.600 3.811 40 0 IHABRO CC(C)(C)c1n[nH]cc1C[N@@H+]1CC[C@@H](c2cc(C(=O)N3CCOCC3)c3ccccc3n2)C1 ZINC000019761941 556905817 /nfs/dbraw/zinc/90/58/17/556905817.db2.gz YMUWBCHEVVTFEW-GOSISDBHSA-N 1 0 447.583 3.717 40 0 IHABRO CN(C)c1ncccc1C[N@@H+]1CCC[C@H](c2n[nH]cc2C(=O)N(C)Cc2ccccc2)C1 ZINC000072344833 556915531 /nfs/dbraw/zinc/91/55/31/556915531.db2.gz UEJDKDHDLJSMAT-FQEVSTJZSA-N 1 0 432.572 3.523 40 0 IHABRO Cc1ccnc(Nc2cc([C@H]3CCCN(C(=O)[C@H]([NH3+])Cc4ccc(F)cc4)C3)nc(C)n2)c1 ZINC000072355958 556930488 /nfs/dbraw/zinc/93/04/88/556930488.db2.gz WCOYFRJEUBASSA-PZJWPPBQSA-N 1 0 448.546 3.647 40 0 IHABRO CNc1cc([C@@H]2CCC[N@H+](Cc3cccc(OC(C)C)c3)C2)nc(CN(C)C(C)=O)n1 ZINC000072370138 556934033 /nfs/dbraw/zinc/93/40/33/556934033.db2.gz DUCCNYYCDAUKQY-HXUWFJFHSA-N 1 0 425.577 3.663 40 0 IHABRO COc1ccc(/C=[N+]2\NC(=O)[C@@H](NC(=O)c3cccc(C)c3)[C@H]2c2ccc(Cl)cc2)cc1 ZINC000409059515 556936535 /nfs/dbraw/zinc/93/65/35/556936535.db2.gz QEQAYLKJYNJCPV-LMOLPZMTSA-O 1 0 448.930 3.673 40 0 IHABRO Cc1ccc(C(=O)N[C@H]2C(=O)N/[N+](=C\c3ccc(F)cc3)[C@H]2c2ccc(Cl)cc2)cc1 ZINC000409062167 556939934 /nfs/dbraw/zinc/93/99/34/556939934.db2.gz OVSWFDDZCNFDSA-VTPLCQIWSA-O 1 0 436.894 3.804 40 0 IHABRO CN1CCCC[C@@](C)(C2CC[NH+](Cc3ccccc3OCCN3CCCC3=O)CC2)C1=O ZINC000072372052 556941959 /nfs/dbraw/zinc/94/19/59/556941959.db2.gz SGQOUZPQCZLGHM-SANMLTNESA-N 1 0 441.616 3.548 40 0 IHABRO CCc1cc(CNC(=O)C2(Cc3cccc([C@@H]4CCC[N@H+](C)C4)c3)CCOCC2)on1 ZINC000072372233 556942005 /nfs/dbraw/zinc/94/20/05/556942005.db2.gz VDHHLENWYNZURG-OAQYLSRUSA-N 1 0 425.573 3.702 40 0 IHABRO Cc1ccc(/C=[N+]2\NC(=O)[C@H](NC(=O)c3ccc(F)cc3)[C@@H]2c2ccc(Cl)cc2)cc1 ZINC000409071921 556945779 /nfs/dbraw/zinc/94/57/79/556945779.db2.gz QKRNPVOHBVULID-VTPLCQIWSA-O 1 0 436.894 3.804 40 0 IHABRO Cc1ccc(/C=[N+]2\NC(=O)[C@@H](NC(=O)c3ccc(F)cc3)[C@@H]2c2ccc(Cl)cc2)cc1 ZINC000409071910 556945819 /nfs/dbraw/zinc/94/58/19/556945819.db2.gz QKRNPVOHBVULID-GWLUTCJNSA-O 1 0 436.894 3.804 40 0 IHABRO COc1ccc(NC(=O)CN2CCC[C@H](c3cc(Nc4cnccn4)cc(C)[nH+]3)C2)cc1 ZINC000072374850 556949041 /nfs/dbraw/zinc/94/90/41/556949041.db2.gz NFZCHCCVHIEAMD-SFHVURJKSA-N 1 0 432.528 3.750 40 0 IHABRO CCOCc1cc(C[N@@H+]2CCC[C@@H](c3cc(=O)[nH]c(-c4cccnc4)n3)C2)ccc1OC ZINC000072393165 556964484 /nfs/dbraw/zinc/96/44/84/556964484.db2.gz MMNBJVZPCHBSTC-HXUWFJFHSA-N 1 0 434.540 3.757 40 0 IHABRO Cc1nnc(SCC(=O)NC2CC[NH+](CC3(c4ccc(C)cc4)CCCC3)CC2)o1 ZINC000072393530 556964785 /nfs/dbraw/zinc/96/47/85/556964785.db2.gz VXRSPZXPSYYNCC-UHFFFAOYSA-N 1 0 428.602 3.871 40 0 IHABRO COCCOc1cccc(C[NH+]2CCC([C@@H]3C[C@H](C(F)(F)F)n4ncnc4N3)CC2)c1 ZINC000072395705 556968091 /nfs/dbraw/zinc/96/80/91/556968091.db2.gz BGGFHBRFYOXXPO-RBUKOAKNSA-N 1 0 439.482 3.503 40 0 IHABRO COc1ccc(C[NH+]2CCC([C@@H](NC(=O)c3ccccn3)c3ccccn3)CC2)cc1OC ZINC000072398547 556970042 /nfs/dbraw/zinc/97/00/42/556970042.db2.gz ZGZQOUKNKVFHNU-RUZDIDTESA-N 1 0 446.551 3.877 40 0 IHABRO Cc1cc(C[N@@H+]2CCc3nc(N4CCC[C@@H](C)C4)[nH]c(=O)c3C2)c(C)n1C[C@H]1CCCO1 ZINC000257240756 556986643 /nfs/dbraw/zinc/98/66/43/556986643.db2.gz HVBOCUMJMIUQOW-DYESRHJHSA-N 1 0 439.604 3.574 40 0 IHABRO O=C(NC[C@H]1CC[C@@H]2CN(C(=O)c3cccnc3)c3ccccc3C[N@H+]12)c1cccs1 ZINC000585110155 557043067 /nfs/dbraw/zinc/04/30/67/557043067.db2.gz PWJFRGLYNLJZFP-WOJBJXKFSA-N 1 0 432.549 3.567 40 0 IHABRO CCOC(=O)[C@@]12C[N@H+](Cc3cccc(C)n3)C[C@@H]1CN(C(=O)c1ccccc1C)CCC2 ZINC000585108081 557043423 /nfs/dbraw/zinc/04/34/23/557043423.db2.gz RCULISBOQOHKAZ-RLWLMLJZSA-N 1 0 435.568 3.616 40 0 IHABRO CCCN1CCN(C(=O)C2CC[NH2+]CC2)C[C@H](Cc2ccc(-c3cccc(C)c3)cc2)C1=O ZINC000585172735 557135277 /nfs/dbraw/zinc/13/52/77/557135277.db2.gz BDRLWKFOWUYVHF-SANMLTNESA-N 1 0 447.623 3.901 40 0 IHABRO C[C@@H]1CC[C@@H]2[N@H+](C1)C[C@H]1[C@@H]3C[C@H]4[C@@H](C[C@H](O)[C@H]5C[C@@H](O)CC[C@]45C)[C@H]3CC[C@@H]1[C@]2(C)O ZINC000247643466 557162971 /nfs/dbraw/zinc/16/29/71/557162971.db2.gz IUKLSMSEHKDIIP-MNNIRITPSA-N 1 0 431.661 3.678 40 0 IHABRO CCc1ccc(NC(=O)N2CCC3(C[N@H+](CC(C)C)C[C@]34CCN(C)C4=O)CC2)cc1 ZINC000096144226 557171623 /nfs/dbraw/zinc/17/16/23/557171623.db2.gz XHSFLEZZRCZFRJ-VWLOTQADSA-N 1 0 426.605 3.683 40 0 IHABRO COc1ccc(C[N@@H+]2CC[C@@H]3Oc4ccccc4S(=O)(=O)N(CC(C)C)[C@H]3CC2)cc1 ZINC000096145766 557175300 /nfs/dbraw/zinc/17/53/00/557175300.db2.gz OXCYETUSGWRQKH-VXKWHMMOSA-N 1 0 444.597 3.768 40 0 IHABRO C[NH+](C)[C@H]1CCN(C(=O)c2cnc(-c3noc4cc(N5CCCCC5)ccc43)s2)C1 ZINC000096154639 557178626 /nfs/dbraw/zinc/17/86/26/557178626.db2.gz OQAWGWILUNNWHN-INIZCTEOSA-N 1 0 425.558 3.718 40 0 IHABRO CCN1CC[C@]2(C[N@H+](CC(C)C)CC23CCN(C(=O)c2cnc4ccccc4c2)CC3)C1=O ZINC000096262776 557190325 /nfs/dbraw/zinc/19/03/25/557190325.db2.gz HQFNCQJQRVVUOZ-MHZLTWQESA-N 1 0 448.611 3.667 40 0 IHABRO CC(=O)N[C@]12CN(C(=O)C3(c4ccccc4)CCCCC3)[C@H](c3ccccc3)[C@H]1CC[NH2+]C2 ZINC000585261787 557196618 /nfs/dbraw/zinc/19/66/18/557196618.db2.gz MDCDUBXYBRWCKS-INNMJMHTSA-N 1 0 445.607 3.956 40 0 IHABRO CCCc1cnc(Nc2cc(C)nc(C3CCN(C(=O)[C@@]4(C)CCC[NH2+]4)CC3)n2)s1 ZINC000585263276 557203945 /nfs/dbraw/zinc/20/39/45/557203945.db2.gz AFPYXDFPZBFQHG-JOCHJYFZSA-N 1 0 428.606 3.786 40 0 IHABRO Cc1ccc(S(=O)(=O)Nc2ccc(C(=O)NCCC[NH+]3C[C@@H](C)C[C@H](C)C3)cc2)cc1 ZINC000010112643 557205223 /nfs/dbraw/zinc/20/52/23/557205223.db2.gz UKTKBKNFYVACGH-PMACEKPBSA-N 1 0 443.613 3.894 40 0 IHABRO OC1(COc2ccc(F)cc2)CC[NH+](Cc2cccc(OCCn3ccnc3)c2)CC1 ZINC000585271792 557216225 /nfs/dbraw/zinc/21/62/25/557216225.db2.gz JSZHHWDFXCOJMB-UHFFFAOYSA-N 1 0 425.504 3.507 40 0 IHABRO Cc1nccn1CCOc1cccc(C[NH+]2CCC(O)(COc3ccccc3F)CC2)c1 ZINC000585274179 557218353 /nfs/dbraw/zinc/21/83/53/557218353.db2.gz XDKDYCSSVMIGPT-UHFFFAOYSA-N 1 0 439.531 3.816 40 0 IHABRO OC1(COc2ccccc2F)CC[NH+](Cc2cccc(OCCn3cccn3)c2)CC1 ZINC000585274128 557218384 /nfs/dbraw/zinc/21/83/84/557218384.db2.gz RVUVNILDFQPSRL-UHFFFAOYSA-N 1 0 425.504 3.507 40 0 IHABRO CC(=O)N1CC[N@@H+]([C@H]2CC[C@H](c3ccccc3)CC2)C[C@](O)(COc2cccc(F)c2)C1 ZINC000585281981 557221339 /nfs/dbraw/zinc/22/13/39/557221339.db2.gz DMPKEIYDVRQGLE-GVUKDKGQSA-N 1 0 440.559 3.826 40 0 IHABRO CCCCOc1cccc(C(=O)Nc2cc(C(=O)OC)ccc2N2CC[NH+](C)CC2)c1 ZINC000057312882 557238377 /nfs/dbraw/zinc/23/83/77/557238377.db2.gz RBKOUUCNSRJCKM-UHFFFAOYSA-N 1 0 425.529 3.656 40 0 IHABRO [NH3+][C@@H](C(=O)NC[C@H]1CC[C@H](c2ccnc(Nc3ccc(F)cn3)n2)CC1)c1ccccc1 ZINC000100708859 557270775 /nfs/dbraw/zinc/27/07/75/557270775.db2.gz DCLRZWISRJFEIB-HYFFOGBASA-N 1 0 434.519 3.844 40 0 IHABRO [NH3+][C@@H](Cc1ccc(F)cc1)C(=O)NC[C@H]1CC[C@H](c2ccnc(Nc3ccccn3)n2)CC1 ZINC000100708846 557270829 /nfs/dbraw/zinc/27/08/29/557270829.db2.gz BBVQRJGUBKOXEV-ZVDOUQERSA-N 1 0 448.546 3.714 40 0 IHABRO Fc1ccccc1[C@H](c1nnnn1Cc1ccccc1)N1CC[NH+](C2CCCCC2)CC1 ZINC000022929206 557277602 /nfs/dbraw/zinc/27/76/02/557277602.db2.gz APFJSBYZPQULQS-XMMPIXPASA-N 1 0 434.563 3.900 40 0 IHABRO COc1ccc(CC(=O)N2CC[N@H+](Cc3ccccc3)C[C@@H](Cc3ccccn3)C2)cc1 ZINC000072355166 557387449 /nfs/dbraw/zinc/38/74/49/557387449.db2.gz UGHFDYOCMIZTAB-XMMPIXPASA-N 1 0 429.564 3.836 40 0 IHABRO Cc1cc([C@H]2[C@@H](c3ccccn3)NC(=S)N2CCC[NH+](C)C)c(C)n1-c1cccnc1 ZINC000223216252 557446971 /nfs/dbraw/zinc/44/69/71/557446971.db2.gz UNLPSWTWODMRET-PKTZIBPZSA-N 1 0 434.613 3.808 40 0 IHABRO CC[C@@H]1CCCC[N@@H+]1CCCNC(=O)CCCN(c1cc(C)cc(C)c1)S(C)(=O)=O ZINC000223877356 557524453 /nfs/dbraw/zinc/52/44/53/557524453.db2.gz UCFAZCCMJCAWQT-OAQYLSRUSA-N 1 0 437.650 3.620 40 0 IHABRO CS(=O)(=O)Nc1ccc(Cl)c(C(=O)NCc2cccc(C[NH+]3CCCCC3)c2)c1 ZINC000224681317 557640286 /nfs/dbraw/zinc/64/02/86/557640286.db2.gz ONDZVAUDGXQFHQ-UHFFFAOYSA-N 1 0 435.977 3.627 40 0 IHABRO CS(=O)(=O)Nc1ccc(Cl)c(C(=O)NCc2ccccc2C[NH+]2CCCCC2)c1 ZINC000224835827 557656937 /nfs/dbraw/zinc/65/69/37/557656937.db2.gz QUIMGZXMUFFUFI-UHFFFAOYSA-N 1 0 435.977 3.627 40 0 IHABRO COc1ccc(C(=O)N/C(=C\c2cccs2)C(=O)NCCC[NH+]2CCCCCC2)cc1 ZINC000225015009 557678136 /nfs/dbraw/zinc/67/81/36/557678136.db2.gz VUAZPPZJUZQXPF-PYCFMQQDSA-N 1 0 441.597 3.910 40 0 IHABRO Cc1c(Cl)cccc1N(CCCC(=O)NCCC[NH+]1CCCCCC1)S(C)(=O)=O ZINC000225140564 557692000 /nfs/dbraw/zinc/69/20/00/557692000.db2.gz YXKOGCBFVLMQJI-UHFFFAOYSA-N 1 0 444.041 3.577 40 0 IHABRO COC(=O)[C@@H]1CN(C(=O)[C@@H]2CCC[N@H+](Cc3ccc(Cl)cc3)C2)c2ccccc2O1 ZINC000225904363 557790071 /nfs/dbraw/zinc/79/00/71/557790071.db2.gz IOUMJKRXAIVOLK-UTKZUKDTSA-N 1 0 428.916 3.519 40 0 IHABRO CCn1cc(S(=O)(=O)N2CCC(c3cc(Nc4ccccn4)cc(C)[nH+]3)CC2)c(C)n1 ZINC000257203918 568667029 /nfs/dbraw/zinc/66/70/29/568667029.db2.gz ASEUXNRWXUGCFZ-UHFFFAOYSA-N 1 0 440.573 3.622 40 0 IHABRO CC(C)(C)OC(=O)N[C@H]1CC[C@H](Oc2ccc(F)cc2)[C@H]([NH+]2CCC(F)(F)CC2)[C@H]1O ZINC000257210932 568670006 /nfs/dbraw/zinc/67/00/06/568670006.db2.gz BWTKWXLFEPYOIE-VJANTYMQSA-N 1 0 444.494 3.721 40 0 IHABRO O=C(CN1CC[C@@]2(CCC[N@@H+]2Cc2ccccc2)[C@@H](O)C1)Nc1cccc(C(F)(F)F)c1 ZINC000257240899 568683915 /nfs/dbraw/zinc/68/39/15/568683915.db2.gz HVQPDJSQFKOXRF-GMAHTHKFSA-N 1 0 447.501 3.745 40 0 IHABRO c1cc2c(C[C@@H]3COCC[N@@H+](Cc4ccccc4OCc4ccccn4)C3)cccn2n1 ZINC000257242068 568684646 /nfs/dbraw/zinc/68/46/46/568684646.db2.gz IAYDBXUTUSFYJP-NRFANRHFSA-N 1 0 428.536 3.999 40 0 IHABRO CC(=O)NCC[NH2+][C@H]1CCC[C@@H]2[C@H]1[C@@H](c1ccccc1)CC(=O)N2Cc1ccc(F)cc1 ZINC000257250820 568689174 /nfs/dbraw/zinc/68/91/74/568689174.db2.gz JOCZGERXASWHCU-TWZJLLKVSA-N 1 0 437.559 3.605 40 0 IHABRO O=C1N(CCc2ccccc2)CC=CC[C@]12C[N@H+](Cc1ccnc3ccccc13)CCO2 ZINC000257298595 568710609 /nfs/dbraw/zinc/71/06/09/568710609.db2.gz RMJZNFQWLMHTGE-MHZLTWQESA-N 1 0 427.548 3.837 40 0 IHABRO COc1cccc(C[N@@H+]2C[C@H](c3cccnc3)[C@@]3(C2)OCCN(Cc2ccsc2)C3=O)c1 ZINC000306123584 568762695 /nfs/dbraw/zinc/76/26/95/568762695.db2.gz AQXFDUSELITRMN-ILBGXUMGSA-N 1 0 449.576 3.549 40 0 IHABRO COCCn1cnc2c1C1(CC[NH+](Cc3ccc4c(c3)OCO4)CC1)Oc1ccccc1-2 ZINC000306123383 568762814 /nfs/dbraw/zinc/76/28/14/568762814.db2.gz ALXGJSFYTAVTSJ-UHFFFAOYSA-N 1 0 433.508 3.809 40 0 IHABRO O=C1N(Cc2ccsc2)CCO[C@@]12C[N@H+](Cc1ccc(F)cc1)C[C@@H]2c1cccnc1 ZINC000306124899 568763429 /nfs/dbraw/zinc/76/34/29/568763429.db2.gz CBVLAKFNIALMSF-ISKFKSNPSA-N 1 0 437.540 3.679 40 0 IHABRO Cc1nc(CN2CC[C@]3(C[N@@H+](Cc4ccoc4)C[C@H]3c3cn(C(C)C)cn3)C2=O)cs1 ZINC000306124983 568763579 /nfs/dbraw/zinc/76/35/79/568763579.db2.gz CDUQUZQRBVISDK-NZQKXSOJSA-N 1 0 439.585 3.840 40 0 IHABRO CC(C)n1nccc1[C@@H]1C[N@H+](Cc2cccnc2)C[C@]12CCCN(Cc1cccnc1)C2=O ZINC000306127032 568764515 /nfs/dbraw/zinc/76/45/15/568764515.db2.gz FLYRFZVHTJQRIQ-JYFHCDHNSA-N 1 0 444.583 3.662 40 0 IHABRO O=C1N(Cc2ccccc2)CCO[C@]12C[N@H+](Cc1ccc(F)cc1)C[C@H]2c1cccnc1 ZINC000306130345 568766122 /nfs/dbraw/zinc/76/61/22/568766122.db2.gz JDBLHQKLMNNDSU-AHWVRZQESA-N 1 0 431.511 3.618 40 0 IHABRO COCCn1c(C(C)C)nc2c1C1(CC[NH+](Cc3cnn(C)c3)CC1)Oc1ccccc1-2 ZINC000306133464 568767869 /nfs/dbraw/zinc/76/78/69/568767869.db2.gz MMFHARQYDLGIQF-UHFFFAOYSA-N 1 0 435.572 3.937 40 0 IHABRO O=C(NC1CCCC1)C1=NO[C@@]2(C1)CN(Cc1ccccc1)CC[C@H]2[NH2+]Cc1ccccc1 ZINC000306136384 568769480 /nfs/dbraw/zinc/76/94/80/568769480.db2.gz PSBPBXABMBDRSF-VPUSJEBWSA-N 1 0 446.595 3.625 40 0 IHABRO O=C(NC1CCCC1)C1=NO[C@]2(C1)CN(Cc1ccccc1)CC[C@H]2[NH2+]Cc1ccccc1 ZINC000306136385 568769521 /nfs/dbraw/zinc/76/95/21/568769521.db2.gz PSBPBXABMBDRSF-XNMGPUDCSA-N 1 0 446.595 3.625 40 0 IHABRO O=C(Nc1cccc(F)c1)c1nnc2n1C[C@@H]1C[N@@H+](Cc3cccc(Cl)c3)C[C@H]1C2 ZINC000306137094 568769721 /nfs/dbraw/zinc/76/97/21/568769721.db2.gz QLKXLSXDFOISQZ-CVEARBPZSA-N 1 0 425.895 3.627 40 0 IHABRO O=C(NCC[NH+]1CCCCC1)c1nc([C@H]2CCCN2C(=O)c2ccccc2)n2ccccc12 ZINC000306141179 568771829 /nfs/dbraw/zinc/77/18/29/568771829.db2.gz VNLUUPZEMPZRKE-JOCHJYFZSA-N 1 0 445.567 3.527 40 0 IHABRO O=C1N(Cc2ccncc2)CCO[C@]12C[N@H+](Cc1cccc(Cl)c1)C[C@@H]2c1cccnc1 ZINC000306144107 568773635 /nfs/dbraw/zinc/77/36/35/568773635.db2.gz YWGVFYYMHKYUED-NOZRDPDXSA-N 1 0 448.954 3.527 40 0 IHABRO Cc1cccc(C[N@H+]2C[C@@H](c3ccnn3C)[C@]3(C2)CCCN(Cc2ccccc2)C3=O)n1 ZINC000306145079 568774077 /nfs/dbraw/zinc/77/40/77/568774077.db2.gz ZXEDHUGMTUXHGY-JYFHCDHNSA-N 1 0 429.568 3.532 40 0 IHABRO Cc1ccc(C(F)(F)F)cc1Nc1cc(-c2ccncc2)nc(NCCC[NH+](C)C)n1 ZINC000329015851 568809334 /nfs/dbraw/zinc/80/93/34/568809334.db2.gz NCRHFSJVAQGDPX-UHFFFAOYSA-N 1 0 430.478 3.817 40 0 IHABRO Cc1ccc(Nc2cc(-c3ccccn3)nc(NCCC[NH+](C)C)n2)cc1C(F)(F)F ZINC000329021709 568809503 /nfs/dbraw/zinc/80/95/03/568809503.db2.gz OHNPDKJOALBPOX-UHFFFAOYSA-N 1 0 430.478 3.817 40 0 IHABRO Cc1cccc2cc([C@H](c3nnnn3Cc3ccccc3)N3CCC[C@@H](C)C3)c(=O)[nH]c12 ZINC000229838983 569184942 /nfs/dbraw/zinc/18/49/42/569184942.db2.gz KMMHPQZWBZFJDY-UZUQRXQVSA-N 1 0 428.540 3.693 40 0 IHABRO COc1ncc([C@]2(O)CCC[C@@H]3C[N@H+](Cc4ccc(C(F)(F)F)cc4)C[C@H]32)c(OC)n1 ZINC000247894771 569206409 /nfs/dbraw/zinc/20/64/09/569206409.db2.gz UOMILIRNOLQPER-FQELHTAISA-N 1 0 437.462 3.632 40 0 IHABRO C[C@@H]1C[C@H]1C(=O)N1CCC(c2cc3nc4c(c(=O)n3[n-]2)C[N@H+](C[C@@H]2CC=CCC2)CC4)CC1 ZINC000253590920 569208882 /nfs/dbraw/zinc/20/88/82/569208882.db2.gz HKGCNPDTZSDSCW-QWFCFKBJSA-N 1 0 449.599 3.511 40 0 IHABRO COc1ccc(CNC(=O)C2CC[NH+](Cc3ccccc3Cl)CC2)c(OC)c1OC ZINC000009062618 569219652 /nfs/dbraw/zinc/21/96/52/569219652.db2.gz XQEHJDOXICQYOE-UHFFFAOYSA-N 1 0 432.948 3.894 40 0 IHABRO O=C(Nc1ccc(S(=O)(=O)N2CCCCC2)cc1)C1CC[NH+](Cc2ccccc2)CC1 ZINC000009062794 569219658 /nfs/dbraw/zinc/21/96/58/569219658.db2.gz DRWJTUZUNWKMCI-UHFFFAOYSA-N 1 0 441.597 3.712 40 0 IHABRO CCN(CC)S(=O)(=O)c1ccc(NC(=O)c2ccc(C[NH+]3CCCCC3)cc2)cc1 ZINC000010372143 569224268 /nfs/dbraw/zinc/22/42/68/569224268.db2.gz LHZREVNEQKBOMT-UHFFFAOYSA-N 1 0 429.586 3.955 40 0 IHABRO CCC(=O)N1CCc2cc([C@H](O)C[N@@H+]3CCC[C@@](O)(c4ccc(F)cc4)CC3)ccc21 ZINC000012188764 569224941 /nfs/dbraw/zinc/22/49/41/569224941.db2.gz IKSYYFFPOGVAQM-NOZRDPDXSA-N 1 0 426.532 3.532 40 0 IHABRO CN(CCO)C(=O)c1sc2ncccc2c1[C@H]1CC[N@H+](Cc2cccc3cccnc32)C1 ZINC000019702215 569231829 /nfs/dbraw/zinc/23/18/29/569231829.db2.gz JZHXRDUQFQKBNU-SFHVURJKSA-N 1 0 446.576 3.898 40 0 IHABRO CCn1nc(C)c(C[N@@H+]2CCC[C@@H](c3ncc(C(=O)NCc4ccccc4)c(C)n3)C2)c1C ZINC000019765400 569238758 /nfs/dbraw/zinc/23/87/58/569238758.db2.gz PMNZKYMWZRLPPR-JOCHJYFZSA-N 1 0 446.599 3.928 40 0 IHABRO Cc1nc2ccccn2c1-c1nnc2sc(CC[N@@H+]3CC[C@H](c4ccccc4)C3)nn21 ZINC000227144112 569431634 /nfs/dbraw/zinc/43/16/34/569431634.db2.gz DFYNBYDIPVXRRH-SFHVURJKSA-N 1 0 429.553 3.841 40 0 IHABRO CCOC[C@@]1(C[NH3+])[C@@H](c2ccc(Br)cc2)[C@@H]1S(=O)(=O)c1ccc(C)cc1 ZINC000218229293 569456884 /nfs/dbraw/zinc/45/68/84/569456884.db2.gz BQPFAFUNMDBNGR-UFYCRDLUSA-N 1 0 438.387 3.679 40 0 IHABRO CC[C@H]1CN(C(=O)Nc2cccc(C(F)(F)F)c2)CC[C@H]1CC(=O)NCC[NH+](C)C ZINC000005434174 291367699 /nfs/dbraw/zinc/36/76/99/291367699.db2.gz BGAJJUJJIWBPAX-HOTGVXAUSA-N 1 0 428.499 3.653 40 0 biogenic,in-vitro IHABRO COc1ccccc1-n1cccc1[C@@H]1[C@@H](c2ccccn2)NC(=S)N1CCC[NH+](C)C ZINC000223217440 193953203 /nfs/dbraw/zinc/95/32/03/193953203.db2.gz XSGGOQPFQCSGEL-DHIUTWEWSA-N 1 0 435.597 3.805 40 0 IHABRO CC[NH+]1CCN(c2ccc(NC(=S)NC(=O)c3cccc(OC(C)C)c3)cc2)CC1 ZINC000006517678 132277506 /nfs/dbraw/zinc/27/75/06/132277506.db2.gz XCSPGVUQWMXHMP-UHFFFAOYSA-N 1 0 426.586 3.743 40 0 IHABRO CCOC(=O)c1ccc(N2CC[NH+](CC)CC2)c(NC(=O)c2cccc(OCC)c2)c1 ZINC000020974977 521487809 /nfs/dbraw/zinc/48/78/09/521487809.db2.gz NITRAHWEOBEXCF-UHFFFAOYSA-N 1 0 425.529 3.656 40 0 IHABRO C[C@H]1CCC[N@H+](Cc2ccc(C(=O)N3CCN(Cc4ccc5c(c4)OCO5)CC3)cc2)C1 ZINC000022530792 524091542 /nfs/dbraw/zinc/09/15/42/524091542.db2.gz KSIJGBHKHHVRBM-FQEVSTJZSA-N 1 0 435.568 3.605 40 0 IHABRO C[C@H]1CC[C@@H]2[N@H+](C1)C[C@H]1[C@@H]3C[C@@H]4[C@@H](CC(=O)[C@H]5C[C@H](O)CC[C@]45C)[C@@H]3CC[C@@H]1[C@]2(C)O ZINC000070673299 524374953 /nfs/dbraw/zinc/37/49/53/524374953.db2.gz IQDIERHFZVCNRZ-OCSSSBIFSA-N 1 0 429.645 3.886 40 0 biogenic IHABRO Cc1ccc(NC(=O)CSc2nnc(-c3ccncc3)n2CCC[NH+](C)C)cc1Cl ZINC000012491844 525084795 /nfs/dbraw/zinc/08/47/95/525084795.db2.gz PDGIHGUOPOQETN-UHFFFAOYSA-N 1 0 444.992 3.984 40 0 IHABRO NS(=O)(=O)c1ccc(CC[NH2+]Cc2cccc(OCc3ccccc3Cl)c2)cc1 ZINC000016450068 527312313 /nfs/dbraw/zinc/31/23/13/527312313.db2.gz OOUNWICPNFWESC-UHFFFAOYSA-N 1 0 430.957 3.899 40 0 IHABRO Fc1ccc(Cn2nnnc2[C@@H](c2cccs2)N2CC[NH+](C3CCCCC3)CC2)cc1 ZINC000001328010 555690314 /nfs/dbraw/zinc/69/03/14/555690314.db2.gz BCZOUNIDJGNHQT-JOCHJYFZSA-N 1 0 440.592 3.962 40 0 IHABRO CCCCOc1ccc(C(=O)Nc2cc(C(=O)OC)ccc2N2CC[NH+](C)CC2)cc1 ZINC000408569779 555913274 /nfs/dbraw/zinc/91/32/74/555913274.db2.gz PWOARSGPDRDZHW-UHFFFAOYSA-N 1 0 425.529 3.656 40 0 IHABRO O=C(c1ccccc1I)N1CC[C@@H]([N@@H+]2CCc3ccccc3C2)C1 ZINC000408613001 555977725 /nfs/dbraw/zinc/97/77/25/555977725.db2.gz WGDYILQTKLMRPV-QGZVFWFLSA-N 1 0 432.305 3.564 40 0 IHABRO COc1ccc([C@H]2CC(=O)N(CCC[N@H+](C)CCc3ccc(OC)c(OC)c3)C2)cc1 ZINC000004742912 556009181 /nfs/dbraw/zinc/00/91/81/556009181.db2.gz BSSMOKPJLOCBFI-NRFANRHFSA-N 1 0 426.557 3.593 40 0 IHABRO COc1ccc(Br)cc1S(=O)(=O)NCc1ccc(C[NH+]2CCCC2)cc1 ZINC000015336051 556521790 /nfs/dbraw/zinc/52/17/90/556521790.db2.gz MQZHFYGATKVRAF-UHFFFAOYSA-N 1 0 439.375 3.532 40 0 IHABRO C[C@@H](NC(=O)C1CC[NH+](Cc2ccccc2Cl)CC1)c1ccc(S(C)(=O)=O)cc1 ZINC000044857122 556672779 /nfs/dbraw/zinc/67/27/79/556672779.db2.gz UMHWRRVISCBMQF-MRXNPFEDSA-N 1 0 434.989 3.833 40 0 IHABRO COC(=O)Cn1cc(C[NH+]2CCC(NC(C)=O)(c3ccccc3F)CC2)c2ccccc21 ZINC000019021167 556693996 /nfs/dbraw/zinc/69/39/96/556693996.db2.gz WNHQIRNFZXDJAI-UHFFFAOYSA-N 1 0 437.515 3.581 40 0 IHABRO CC(=O)Nc1ccc([C@@H](O)C[NH+]2CCC3(CC2)C[C@H](O)c2cc(Cl)c(C)cc2O3)cc1 ZINC000019125664 556703172 /nfs/dbraw/zinc/70/31/72/556703172.db2.gz UQAUMGXHIRLYEN-VXKWHMMOSA-N 1 0 444.959 3.991 40 0 IHABRO Cc1cc2c(cc1Cl)[C@H](O)CC1(CC[NH+](C[C@@H](O)c3ccc4c(c3)OCCO4)CC1)O2 ZINC000019125702 556703260 /nfs/dbraw/zinc/70/32/60/556703260.db2.gz MHVWYIMKKQNNBI-WOJBJXKFSA-N 1 0 445.943 3.804 40 0 IHABRO CN1C(=O)C2(C[C@H]1Cc1ccccc1)CCN(C(=O)c1ccccc1C[NH+]1CCCC1)CC2 ZINC000257246750 556711111 /nfs/dbraw/zinc/71/11/11/556711111.db2.gz IVRDCIWBAHOGCA-XMMPIXPASA-N 1 0 445.607 3.978 40 0 IHABRO Cc1cccc(C2(O)CC[NH+](C[C@@H](O)c3ccc4c(c3)CCCN4C(=O)C(C)C)CC2)c1 ZINC000019234503 556718704 /nfs/dbraw/zinc/71/87/04/556718704.db2.gz IGMHLHXORZPCBK-RUZDIDTESA-N 1 0 436.596 3.947 40 0 IHABRO COCC(=O)N[C@H](c1ccccn1)[C@@H]1CCC[N@H+](Cc2cnc(-c3ccccc3C)nc2)C1 ZINC000019237550 556722740 /nfs/dbraw/zinc/72/27/40/556722740.db2.gz WYWPOPFFKUAXBD-BWKNWUBXSA-N 1 0 445.567 3.563 40 0 IHABRO Cc1ccsc1C[N@@H+]1CCc2nc([C@H]3CCCN3C(=O)C[C@H]3C=CCC3)[nH]c(=O)c2C1 ZINC000019238676 556723517 /nfs/dbraw/zinc/72/35/17/556723517.db2.gz PMNWPCUMKYGKHY-FXAWDEMLSA-N 1 0 438.597 3.718 40 0 IHABRO O=C(c1ccc(F)cc1)N1CCCC[C@@H]1c1nc2c(c(=O)[nH]1)C[N@@H+](C1CCCCC1)CC2 ZINC000019332051 556737278 /nfs/dbraw/zinc/73/72/78/556737278.db2.gz ZYNWWGHOUGCCPE-JOCHJYFZSA-N 1 0 438.547 3.967 40 0 IHABRO O=C(NCc1ccccn1)c1cc(C2CC[NH+](Cc3ccnc4ccccc34)CC2)no1 ZINC000019376069 556751755 /nfs/dbraw/zinc/75/17/55/556751755.db2.gz PIZLXGVKEBCXPE-UHFFFAOYSA-N 1 0 427.508 3.927 40 0 IHABRO O[C@@H](C[NH+]1CCC2(CC1)C[C@@H](O)c1ccc3ccccc3c1O2)c1ccc2c(c1)OCCO2 ZINC000019376356 556752210 /nfs/dbraw/zinc/75/22/10/556752210.db2.gz NXMDEXAUBWOWBC-PKTZIBPZSA-N 1 0 447.531 3.995 40 0 IHABRO CC(C)[NH+]1CCC(N(C)C(=O)c2cc(-c3ccncc3)c(N3CCOCC3)s2)CC1 ZINC000019447830 556756750 /nfs/dbraw/zinc/75/67/50/556756750.db2.gz CTTSVBBZOXMJOC-UHFFFAOYSA-N 1 0 428.602 3.592 40 0 IHABRO CC(C)[N@@H+]1CCC[C@@H](CN(C)C(=O)c2cc(-c3ccncc3)c(N3CCOCC3)s2)C1 ZINC000019447914 556757101 /nfs/dbraw/zinc/75/71/01/556757101.db2.gz BZVOJAJBCXCJJB-IBGZPJMESA-N 1 0 442.629 3.839 40 0 IHABRO CC(C)[N@@H+]1CCc2c(=O)[nH]c([C@H]3CCCN3C(=O)C3(c4ccc(Cl)cc4)CC3)nc2C1 ZINC000019448383 556758066 /nfs/dbraw/zinc/75/80/66/556758066.db2.gz UFOCLJZNDIBJRY-HXUWFJFHSA-N 1 0 440.975 3.997 40 0 IHABRO CC(C)c1cc(C(=O)N2CCCC[C@@H]2c2nc3c(c(=O)[nH]2)CC[N@@H+](C2CCCC2)C3)on1 ZINC000019452920 556763625 /nfs/dbraw/zinc/76/36/25/556763625.db2.gz PYWHGGVUZHVBMK-HXUWFJFHSA-N 1 0 439.560 3.962 40 0 IHABRO CNC(=O)[C@@]1(Cc2ccc(-c3ccncc3)cc2)C[N@H+](C[C@@H](C)c2ccccc2)CCO1 ZINC000019456207 556765472 /nfs/dbraw/zinc/76/54/72/556765472.db2.gz WHFVWYAFFYCGAW-JIPXPUAJSA-N 1 0 429.564 3.912 40 0 IHABRO CN1CCN(c2nccc(CN(Cc3cccs3)C3CC(C)(C)[NH2+]C(C)(C)C3)n2)CC1 ZINC000019461037 556767534 /nfs/dbraw/zinc/76/75/34/556767534.db2.gz BLZSZBKRYYRQDX-UHFFFAOYSA-N 1 0 442.677 3.601 40 0 IHABRO CC1(C)CC(N(Cc2cccs2)Cc2cnc(N3CCOCC3)nc2)CC(C)(C)[NH2+]1 ZINC000019461035 556767572 /nfs/dbraw/zinc/76/75/72/556767572.db2.gz KFEQQZUIOQNKQE-UHFFFAOYSA-N 1 0 429.634 3.686 40 0 IHABRO CC1CCC([N@@H+]2CCC[C@H]2c2nc3c(c(=O)[nH]2)CN(C(=O)c2cccs2)CC3)CC1 ZINC000019495951 556768345 /nfs/dbraw/zinc/76/83/45/556768345.db2.gz CKGXVPGKFLYRSA-RJYAGPCLSA-N 1 0 426.586 3.746 40 0 IHABRO CCC(CC)C(=O)N1CC[C@@H](c2nc3c(c(=O)[nH]2)C[N@H+](Cc2ccc(OC)cc2)CC3)C1 ZINC000019500095 556772181 /nfs/dbraw/zinc/77/21/81/556772181.db2.gz GPHVABVUNPPSSG-LJQANCHMSA-N 1 0 438.572 3.501 40 0 IHABRO CCc1ncc(C[N@@H+]2CC[C@@](Cc3ccc(-c4cccnc4)cc3)(C(=O)N(C)C)C2)cn1 ZINC000019523318 556780530 /nfs/dbraw/zinc/78/05/30/556780530.db2.gz NXERKRHNRITEEV-SANMLTNESA-N 1 0 429.568 3.624 40 0 IHABRO CCc1ncc(C[N@@H+]2CC[C@@](Cc3ccc(-c4ccncc4)cc3)(C(=O)N(C)C)C2)cn1 ZINC000019523320 556780654 /nfs/dbraw/zinc/78/06/54/556780654.db2.gz ZAMVTTNQZBQIEA-SANMLTNESA-N 1 0 429.568 3.624 40 0 IHABRO COc1cccc(C(=O)N2CCCC[C@@H]2c2nc3c(c(=O)[nH]2)CC[N@@H+](C2CCCC2)C3)c1 ZINC000019564516 556805426 /nfs/dbraw/zinc/80/54/26/556805426.db2.gz VQPBJFAZJMYIQG-JOCHJYFZSA-N 1 0 436.556 3.859 40 0 IHABRO CS(=O)(=O)N1CCCc2cc([C@H](O)C[N@H+]3CC=C(c4ccc(Cl)cc4)CC3)ccc21 ZINC000019572428 556812432 /nfs/dbraw/zinc/81/24/32/556812432.db2.gz DBQDUEHXVQIWQO-HSZRJFAPSA-N 1 0 447.000 3.875 40 0 IHABRO CNC(=O)[C@]1(Cc2ccccc2-c2cncnc2)CCC[N@H+](Cc2ccc(OC)cc2F)C1 ZINC000019591281 556826516 /nfs/dbraw/zinc/82/65/16/556826516.db2.gz HXOXEGQGJKXJPW-SANMLTNESA-N 1 0 448.542 3.862 40 0 IHABRO CCOc1ccc2[nH]c(=O)c(CN(CC[NH+](C)C)C(=S)Nc3ccc(C)cc3)cc2c1 ZINC000006090230 556829000 /nfs/dbraw/zinc/82/90/00/556829000.db2.gz YECZHRXDPPYKEU-UHFFFAOYSA-N 1 0 438.597 3.996 40 0 IHABRO Cc1cc2cc(CN(CC[NH+](C)C)C(=S)NCCc3ccccc3)c(=O)[nH]c2cc1C ZINC000006320698 556832644 /nfs/dbraw/zinc/83/26/44/556832644.db2.gz KWQKCTMSNNOSAM-UHFFFAOYSA-N 1 0 436.625 3.626 40 0 IHABRO Cc1ccc2cc(CN(Cc3ccc(F)cc3)C(=S)NCCC[NH+](C)C)c(=O)[nH]c2c1 ZINC000006409649 556834770 /nfs/dbraw/zinc/83/47/70/556834770.db2.gz FXBRSIQQHIDTJV-UHFFFAOYSA-N 1 0 440.588 3.804 40 0 IHABRO COc1ccc2cc(CN(CCC[NH+](C)C)C(=S)Nc3cccc(C)c3)c(=O)[nH]c2c1 ZINC000006442348 556835705 /nfs/dbraw/zinc/83/57/05/556835705.db2.gz GMTXSQXTUOQWRV-UHFFFAOYSA-N 1 0 438.597 3.996 40 0 IHABRO Cc1cccc2cc(CN(Cc3ccc(F)cc3)C(=S)NCCC[NH+](C)C)c(=O)[nH]c12 ZINC000006443472 556836174 /nfs/dbraw/zinc/83/61/74/556836174.db2.gz IJGDETHCQKUTIW-UHFFFAOYSA-N 1 0 440.588 3.804 40 0 IHABRO O=C(c1cccc(I)c1)N1CCN(C/C=C/c2ccccc2)CC1 ZINC000069001792 556850498 /nfs/dbraw/zinc/85/04/98/556850498.db2.gz MVNPKZBHKLCRCC-VMPITWQZSA-N 1 0 432.305 3.762 40 0 IHABRO COc1ccccc1CNC(=O)c1ccc(CN2CC[NH+](Cc3ccccc3)CC2)cc1 ZINC000408837469 556866897 /nfs/dbraw/zinc/86/68/97/556866897.db2.gz GFBQUPDQOJEPGU-UHFFFAOYSA-N 1 0 429.564 3.943 40 0 IHABRO COc1ccc(CCNC(=O)c2ccc(CN3CC[NH+](Cc4ccccc4)CC3)cc2)cc1 ZINC000408863298 556872666 /nfs/dbraw/zinc/87/26/66/556872666.db2.gz LRHCYWLFIWXULU-UHFFFAOYSA-N 1 0 443.591 3.986 40 0 IHABRO Cc1nc([C@@H]2CCC[N@@H+](C3CCOCC3)C2)nc2c1CCC(=O)N2Cc1ccc(F)cc1 ZINC000019741345 556883336 /nfs/dbraw/zinc/88/33/36/556883336.db2.gz NCISMQHFZDIXAY-LJQANCHMSA-N 1 0 438.547 3.762 40 0 IHABRO CC1CCN(C(=O)C[NH+]2CCC([C@H]3CCCCN(CCc4ccccc4)C3=O)CC2)CC1 ZINC000019744106 556889706 /nfs/dbraw/zinc/88/97/06/556889706.db2.gz WXJVZFIWRBJKEP-RUZDIDTESA-N 1 0 439.644 3.828 40 0 IHABRO O=C(C[NH+]1CCCC1)N1CCC(c2ccc3c(NCc4ccccc4F)n[nH]c3n2)CC1 ZINC000019745124 556891962 /nfs/dbraw/zinc/89/19/62/556891962.db2.gz SBSHVZHSMKDKIR-UHFFFAOYSA-N 1 0 436.535 3.511 40 0 IHABRO COc1ccc(CN2C[C@@H]3CCC[N@@H+]3C[C@@H]2CCSC)cc1Cn1nc(C)cc1C ZINC000072325135 556902498 /nfs/dbraw/zinc/90/24/98/556902498.db2.gz VVVXBWZDZDRNKF-GOTSBHOMSA-N 1 0 428.646 3.959 40 0 IHABRO COc1ccc(C[N@@H+]2CCC[C@H]([C@H](NC(=O)[C@@H]3CCCO3)c3ccccn3)C2)c(C)c1C ZINC000072330580 556906668 /nfs/dbraw/zinc/90/66/68/556906668.db2.gz VNYUVYKEONCXHA-TUSQITKMSA-N 1 0 437.584 3.956 40 0 IHABRO Nc1ncc(-c2ccc(C(F)(F)F)cc2)c([C@@H]2CCCN(C(=O)C[NH+]3CCCC3)C2)n1 ZINC000072346134 556917498 /nfs/dbraw/zinc/91/74/98/556917498.db2.gz GAFHMKPUELJFRQ-MRXNPFEDSA-N 1 0 433.478 3.546 40 0 IHABRO Cc1ccc(C(=O)N[C@@H]2C(=O)N/[N+](=C\c3ccccc3Cl)[C@@H]2c2ccc(C)cc2)cc1 ZINC000409052190 556933635 /nfs/dbraw/zinc/93/36/35/556933635.db2.gz GTBQYFHJIUFXCJ-LMOLPZMTSA-O 1 0 432.931 3.973 40 0 IHABRO CCOc1ccc(/C=[N+]2\NC(=O)[C@H](NC(=O)c3ccc(C)cc3)[C@H]2c2ccc(C)cc2)cc1 ZINC000409058181 556935224 /nfs/dbraw/zinc/93/52/24/556935224.db2.gz IWPDYVMYIKRHKS-DLPRSZHDSA-O 1 0 442.539 3.718 40 0 IHABRO CC(C)c1ccc(/C=[N+]2\NC(=O)[C@@H](NC(=O)c3ccc(F)cc3)[C@@H]2c2ccccc2)cc1 ZINC000409058815 556935851 /nfs/dbraw/zinc/93/58/51/556935851.db2.gz LJMYQGFEORIDKY-GXTRAYHQSA-O 1 0 430.503 3.965 40 0 IHABRO COc1ccc(C(=O)N[C@H]2C(=O)N/[N+](=C\c3ccccc3C)[C@@H]2c2ccc(Cl)cc2)cc1 ZINC000409059075 556936357 /nfs/dbraw/zinc/93/63/57/556936357.db2.gz OVBONPFCSQLIQT-VNGKGULCSA-O 1 0 448.930 3.673 40 0 IHABRO COc1ccc(C(=O)N[C@H]2C(=O)N/[N+](=C\c3ccccc3Cl)[C@H]2c2ccc(C)cc2)cc1 ZINC000409062222 556939924 /nfs/dbraw/zinc/93/99/24/556939924.db2.gz QDBYZKXYRLOGTK-WSBKAMHLSA-O 1 0 448.930 3.673 40 0 IHABRO Cc1cnc(CCNC(=O)C2(Cc3cccc([C@H]4CCC[N@@H+](C)C4)c3)CCOCC2)s1 ZINC000072372264 556941935 /nfs/dbraw/zinc/94/19/35/556941935.db2.gz BBFOFFVPGLFYTR-QFIPXVFZSA-N 1 0 441.641 3.959 40 0 IHABRO CC(=O)N1CCC[C@@H](c2ccccc2CC2(C(N)=O)CC[NH+](C3CCCCC3)CC2)C1 ZINC000072372437 556942850 /nfs/dbraw/zinc/94/28/50/556942850.db2.gz KZOVPQFKRUHESJ-JOCHJYFZSA-N 1 0 425.617 3.855 40 0 IHABRO COc1ccccc1CN1CCCc2c(C)nc([C@H]3CCCN3C(=O)C[NH+]3CCCC3)nc21 ZINC000072372881 556944551 /nfs/dbraw/zinc/94/45/51/556944551.db2.gz AGWDDAXTRGDXQB-JOCHJYFZSA-N 1 0 449.599 3.506 40 0 IHABRO O=C(C[N@@H+]1CCC[C@@H](c2ccccc2)C1)N1CCC[C@H](c2cc(=O)n3c(n2)CCCCC3)C1 ZINC000072373050 556945488 /nfs/dbraw/zinc/94/54/88/556945488.db2.gz FTKXUNYPFAPCJE-PKTZIBPZSA-N 1 0 448.611 3.555 40 0 IHABRO Cc1cccc(C(=O)N[C@H]2C(=O)N/[N+](=C\c3ccc(F)cc3)[C@H]2c2ccc(Cl)cc2)c1 ZINC000409073788 556946718 /nfs/dbraw/zinc/94/67/18/556946718.db2.gz TUNJUACKVGHJOB-VTPLCQIWSA-O 1 0 436.894 3.804 40 0 IHABRO COc1ccc([C@@H]2[C@@H](NC(=O)c3cccc(C)c3)C(=O)N/[N+]2=C\c2ccccc2Cl)cc1 ZINC000409073803 556946783 /nfs/dbraw/zinc/94/67/83/556946783.db2.gz TWTRGMAVPQFQHH-VNGKGULCSA-O 1 0 448.930 3.673 40 0 IHABRO O=C(c1cccs1)N1CCc2nc(C3CC[NH+](CC4CCCCC4)CC3)[nH]c(=O)c2C1 ZINC000072398983 556971080 /nfs/dbraw/zinc/97/10/80/556971080.db2.gz BSFLTOQUOSFNFB-UHFFFAOYSA-N 1 0 440.613 3.790 40 0 IHABRO O=C(Nc1cccc(Cl)c1)N1CCC2(CC1)NC(=O)[C@@H]1C[N@H+](Cc3ccccc3)C[C@@H]12 ZINC000585106296 557039646 /nfs/dbraw/zinc/03/96/46/557039646.db2.gz PBEFIKVVXAFKBG-RTWAWAEBSA-N 1 0 438.959 3.585 40 0 IHABRO O=C(NC[C@@H]1CC[C@@H]2CN(C(=O)c3cccnc3)c3ccccc3C[N@@H+]21)c1cccs1 ZINC000585110154 557042869 /nfs/dbraw/zinc/04/28/69/557042869.db2.gz PWJFRGLYNLJZFP-VQTJNVASSA-N 1 0 432.549 3.567 40 0 IHABRO O=C(NC[C@H]1CC[C@H]2CN(C(=O)c3cccnc3)c3ccccc3C[N@H+]12)c1ccccc1 ZINC000585110125 557042897 /nfs/dbraw/zinc/04/28/97/557042897.db2.gz MQWFYDPIZKOVQD-PKTZIBPZSA-N 1 0 426.520 3.505 40 0 IHABRO O=C(NC[C@@H]1CC[C@@H]2CN(C(=O)c3cccnc3)c3ccccc3C[N@@H+]21)c1ccccc1 ZINC000585110126 557043172 /nfs/dbraw/zinc/04/31/72/557043172.db2.gz MQWFYDPIZKOVQD-XZOQPEGZSA-N 1 0 426.520 3.505 40 0 IHABRO COc1cc(Cl)ccc1C(=O)N1CCc2[nH]nc(-c3cccc4c3C[N@H+](C)C4)c2CC1 ZINC000585110320 557043399 /nfs/dbraw/zinc/04/33/99/557043399.db2.gz FHONKVLHFDDFTM-UHFFFAOYSA-N 1 0 436.943 3.925 40 0 IHABRO Cc1nc(C)c(C[N@@H+]2CC[C@@H]3[C@@H](CO[C@H]3CC(=O)NCc3cc(F)cc(F)c3)C2)s1 ZINC000585109124 557044224 /nfs/dbraw/zinc/04/42/24/557044224.db2.gz AJWWRMOKXLPJSM-AHRSYUTCSA-N 1 0 435.540 3.582 40 0 IHABRO COc1ccc2cc(CN(CCC[NH+](C)C)C(=S)Nc3ccc(F)cc3)c(=O)[nH]c2c1 ZINC000006198483 557149997 /nfs/dbraw/zinc/14/99/97/557149997.db2.gz DYJPKLNTAIPZNT-UHFFFAOYSA-N 1 0 442.560 3.827 40 0 IHABRO COc1ccc2[nH]c(=O)c(CN(CCC[NH+](C)C)C(=S)Nc3ccc(F)cc3)cc2c1 ZINC000006198449 557150059 /nfs/dbraw/zinc/15/00/59/557150059.db2.gz NYYPXIUXXBJIJG-UHFFFAOYSA-N 1 0 442.560 3.827 40 0 IHABRO COC(=O)c1ccc(N2CC[NH+](C)CC2)c(NC(=O)COc2cc(C)c(Cl)c(C)c2)c1 ZINC000021595575 557154990 /nfs/dbraw/zinc/15/49/90/557154990.db2.gz WUMOCNMIJINWJV-UHFFFAOYSA-N 1 0 445.947 3.513 40 0 IHABRO CCN1CC[C@]2(C[N@H+](CC(C)C)CC23CCN(C(=O)Nc2ccc(F)cc2)CC3)C1=O ZINC000096144341 557172052 /nfs/dbraw/zinc/17/20/52/557172052.db2.gz JAHQATZSWRUGLH-DEOSSOPVSA-N 1 0 430.568 3.650 40 0 IHABRO C[NH+](C)C1CCN(C(=O)c2cc3c(c4ccccc4n3CC3CC3)n2-c2ncccn2)CC1 ZINC000096146543 557176694 /nfs/dbraw/zinc/17/66/94/557176694.db2.gz NMESFHGFUIBFFB-UHFFFAOYSA-N 1 0 442.567 3.951 40 0 IHABRO CC(C)c1ccc(C[N@@H+]2Cc3ccccc3C3(CCN(S(=O)(=O)N(C)C)CC3)C2)cc1 ZINC000096242515 557186600 /nfs/dbraw/zinc/18/66/00/557186600.db2.gz LTDMIJMZUREJOQ-UHFFFAOYSA-N 1 0 441.641 3.966 40 0 IHABRO Cc1ccccc1C[N@@H+](C)[C@@H]1[C@@H](O)[C@H](Oc2ccccc2)C[C@H]1NC(=O)OC(C)(C)C ZINC000585262264 557201567 /nfs/dbraw/zinc/20/15/67/557201567.db2.gz HMJGJDMJXCTTBD-LUKWVAJMSA-N 1 0 426.557 3.901 40 0 IHABRO COc1ccc(C[N@H+](C)[C@@H]2[C@@H](O)[C@H](Oc3ccccc3)C[C@H]2NC(=O)OC(C)(C)C)cc1 ZINC000585262263 557201571 /nfs/dbraw/zinc/20/15/71/557201571.db2.gz GJKGWVRJDFYFNC-LUKWVAJMSA-N 1 0 442.556 3.601 40 0 IHABRO Cc1cc(Nc2ncc(CC(F)(F)F)s2)nc(C2CCN(C(=O)C(C)(C)[NH3+])CC2)n1 ZINC000585263016 557203054 /nfs/dbraw/zinc/20/30/54/557203054.db2.gz HKVFZLVWQBISLB-UHFFFAOYSA-N 1 0 442.511 3.533 40 0 IHABRO Cc1nccn1CCOc1ccc(C[NH+]2CCC(O)(COc3ccccc3F)CC2)cc1 ZINC000585271836 557216133 /nfs/dbraw/zinc/21/61/33/557216133.db2.gz CYNPBANFQNUQSB-UHFFFAOYSA-N 1 0 439.531 3.816 40 0 IHABRO O=C(NCCC[NH+]1CCCC1)c1ccc([C@@H]2SCC(=O)N2CCc2ccccc2)cc1 ZINC000010450119 557221831 /nfs/dbraw/zinc/22/18/31/557221831.db2.gz DFNUPWNPOQDQFW-VWLOTQADSA-N 1 0 437.609 3.719 40 0 IHABRO COc1ccc(-c2noc(CNC(=O)C3CC[NH+](Cc4cccc(Cl)c4)CC3)n2)cc1 ZINC000219412130 557243627 /nfs/dbraw/zinc/24/36/27/557243627.db2.gz SLLYQSXLWPIZPJ-UHFFFAOYSA-N 1 0 440.931 3.927 40 0 IHABRO Fc1ccc([C@H](c2nnnn2CCc2ccccc2)N2CC[NH+](C3CCCC3)CC2)cc1 ZINC000022929902 557274279 /nfs/dbraw/zinc/27/42/79/557274279.db2.gz QQYCIFMLRQWVIC-XMMPIXPASA-N 1 0 434.563 3.705 40 0 IHABRO CCC[C@@H](c1nnnn1CCOC)N1CC[NH+](C(c2ccccc2)c2ccccc2)CC1 ZINC000022928831 557276772 /nfs/dbraw/zinc/27/67/72/557276772.db2.gz FYQYIVTVEOUKIP-QHCPKHFHSA-N 1 0 434.588 3.568 40 0 IHABRO COc1ccc(Cn2nnnc2[C@H](c2ccccc2)N2CC[NH+](C3CCCCC3)CC2)cc1 ZINC000022929464 557277715 /nfs/dbraw/zinc/27/77/15/557277715.db2.gz XTFMHQCCXVWLMS-VWLOTQADSA-N 1 0 446.599 3.770 40 0 IHABRO C[C@@H](O)C[NH2+]CCNCc1cc(Br)ccc1OCc1ccccc1Cl ZINC000023469530 557314596 /nfs/dbraw/zinc/31/45/96/557314596.db2.gz VAZDKIFGRYMKHV-CQSZACIVSA-N 1 0 427.770 3.742 40 0 IHABRO Cc1ccc2cc(CN(CCO)[C@@H](c3nnnn3C3CCCCC3)C(C)C)c(=O)[nH]c2c1 ZINC000013498567 557328204 /nfs/dbraw/zinc/32/82/04/557328204.db2.gz ZRYCJIWSIKSPME-JOCHJYFZSA-N 1 0 438.576 3.520 40 0 IHABRO COc1cccc(-c2noc(CNC(=O)[C@@H]3CCC[N@H+](Cc4ccccc4Cl)C3)n2)c1 ZINC000222595811 557358215 /nfs/dbraw/zinc/35/82/15/557358215.db2.gz MXWWWXSDJQHWHU-GOSISDBHSA-N 1 0 440.931 3.927 40 0 IHABRO C[NH+](C)CCCN1C(=S)N[C@H](c2ccccn2)[C@@H]1c1ccc(Br)s1 ZINC000223211596 557446437 /nfs/dbraw/zinc/44/64/37/557446437.db2.gz NFRANPVOBVNHQA-CVEARBPZSA-N 1 0 425.421 3.830 40 0 IHABRO CCCCOC(=O)c1ccc(N2C(=O)C[C@@H]([NH2+]CCc3c[nH]c4ccccc34)C2=O)cc1 ZINC000014671968 557449145 /nfs/dbraw/zinc/44/91/45/557449145.db2.gz DPBZWGLQQUZBTA-JOCHJYFZSA-N 1 0 433.508 3.589 40 0 IHABRO CN(c1ccc(F)cc1)S(=O)(=O)c1cccc(C(=O)NCCC[NH+]2CCCCCC2)c1 ZINC000224173659 557570418 /nfs/dbraw/zinc/57/04/18/557570418.db2.gz MOKLSXYYURCIGC-UHFFFAOYSA-N 1 0 447.576 3.647 40 0 IHABRO Cc1ccc(S(=O)(=O)N(C)c2ccc(C(=O)NCCC[N@H+]3CCC[C@@H](C)C3)cc2)cc1 ZINC000224181496 557571848 /nfs/dbraw/zinc/57/18/48/557571848.db2.gz BTNKZYPLBUYORE-HXUWFJFHSA-N 1 0 443.613 3.672 40 0 IHABRO CC[C@@H]1CCCC[N@@H+]1CCCNC(=O)c1cccc(N(C)S(=O)(=O)c2ccccc2)c1 ZINC000224256212 557581543 /nfs/dbraw/zinc/58/15/43/557581543.db2.gz WUGDWUSFTKVNIS-OAQYLSRUSA-N 1 0 443.613 3.896 40 0 IHABRO Cc1ccc(S(=O)(=O)N(C)c2cc(C(=O)NCCC3CC[NH+](C)CC3)ccc2C)cc1 ZINC000224312914 557589568 /nfs/dbraw/zinc/58/95/68/557589568.db2.gz NGUDQQSLFFTHBI-UHFFFAOYSA-N 1 0 443.613 3.590 40 0 IHABRO CCn1c2ccc(S(=O)(=O)NCc3cccc(C[NH+]4CCCCC4)c3)cc2sc1=O ZINC000224705249 557642789 /nfs/dbraw/zinc/64/27/89/557642789.db2.gz RPUXWGLGYNFUTL-UHFFFAOYSA-N 1 0 445.610 3.547 40 0 IHABRO CSc1ccc(S(=O)(=O)NCc2ccccc2C[NH+]2CCCCC2)cc1NC(C)=O ZINC000224853181 557659101 /nfs/dbraw/zinc/65/91/01/557659101.db2.gz AUUDWTBRRATJOC-UHFFFAOYSA-N 1 0 447.626 3.831 40 0 IHABRO CCOC(=O)c1cnc(NC(=S)NCCNc2cc(C)[nH+]c3ccc(C)cc23)nc1C ZINC000225225561 557702389 /nfs/dbraw/zinc/70/23/89/557702389.db2.gz OJLCVNDAIHRJLL-UHFFFAOYSA-N 1 0 438.557 3.525 40 0 IHABRO CC[C@@H]1c2ccc(O)c3c2[C@]24CC[N@@H+](C)[C@H]1[C@]21C=C[C@@](OC)([C@@H](C(C)(C)O)C1)[C@@]4(C)O3 ZINC000253505431 560037609 /nfs/dbraw/zinc/03/76/09/560037609.db2.gz WFNORGSBXRKKDN-GVKMAPOVSA-N 1 0 425.569 3.725 40 0 biogenic,in-vitro IHABRO Cc1ccc(Cl)c(OC[C@@]2(O)CCC[N@H+](CC(=O)NCc3cccc(F)c3)CC2)c1 ZINC000585274640 568618387 /nfs/dbraw/zinc/61/83/87/568618387.db2.gz XXERSDXAHFYAEE-HSZRJFAPSA-N 1 0 434.939 3.700 40 0 IHABRO COCC(=O)N1CC[C@@H]2[C@H](C1)[C@@H](c1ccc(OC)cc1)C[N@@H+]2Cc1cccc2[nH]ccc21 ZINC000257234572 568681369 /nfs/dbraw/zinc/68/13/69/568681369.db2.gz GUERDGSWXBWCFF-VDKIKQQVSA-N 1 0 433.552 3.639 40 0 IHABRO CC(=O)N[C@]12CN(C(=O)C3(c4ccccc4)CCCC3)[C@H](c3ccccc3)[C@H]1CC[N@@H+](C)C2 ZINC000257245921 568686326 /nfs/dbraw/zinc/68/63/26/568686326.db2.gz IRQUXZZLEBQMPO-INNMJMHTSA-N 1 0 445.607 3.909 40 0 IHABRO CCOc1ccc(CN2CCO[C@H](c3cccc(Nc4cccc(C)n4)n3)C2)cc1CO ZINC000257294803 568708935 /nfs/dbraw/zinc/70/89/35/568708935.db2.gz QVUSUMZCGVLXJY-QHCPKHFHSA-N 1 0 434.540 3.993 40 0 IHABRO COc1cccc(Nc2cc(C)[nH+]c([C@@H]3CCN(C(=O)CCCN4CCCC4=O)C3)c2)c1 ZINC000257296730 568709849 /nfs/dbraw/zinc/70/98/49/568709849.db2.gz REDSHVOYANEFLB-LJQANCHMSA-N 1 0 436.556 3.861 40 0 IHABRO Cc1csc(Nc2cc(C)[nH+]c([C@@H]3CCCN(C(=O)CCc4nc(C)no4)C3)c2)n1 ZINC000257297565 568710296 /nfs/dbraw/zinc/71/02/96/568710296.db2.gz RHVHOSSIXNHKKB-MRXNPFEDSA-N 1 0 426.546 3.929 40 0 IHABRO CN(C)Cc1ccc(C(=O)N2CC[C@@H]3[C@H](C2)[C@@H](c2cccnc2)C[N@@H+]3Cc2ccccc2)o1 ZINC000257298606 568710652 /nfs/dbraw/zinc/71/06/52/568710652.db2.gz RMLWPYMIBJSNTK-UBFVSLLYSA-N 1 0 444.579 3.867 40 0 IHABRO COc1ccccc1[C@@H]1CN(C(=O)c2ccccc2Nc2nc(C)cc(C)n2)CCN1C ZINC000257302851 568712327 /nfs/dbraw/zinc/71/23/27/568712327.db2.gz SERXNZAEGHUMPU-QFIPXVFZSA-N 1 0 431.540 3.975 40 0 IHABRO C[N@H+](CCc1ccccc1)[C@@H]1[C@@H](O)[C@H](Oc2ccccc2F)C[C@H]1NC(=O)OC(C)(C)C ZINC000257318723 568719481 /nfs/dbraw/zinc/71/94/81/568719481.db2.gz VPBXHZBUSOBEOQ-LGKPFJOYSA-N 1 0 444.547 3.774 40 0 IHABRO Cc1nc2cc([C@@H]3CC[N@H+](Cc4ccccn4)C3)nn2c(C)c1CCC(=O)NC(C)(C)C ZINC000257327055 568723017 /nfs/dbraw/zinc/72/30/17/568723017.db2.gz WZSDXGLUIQKFQZ-LJQANCHMSA-N 1 0 434.588 3.578 40 0 IHABRO COc1ccc(Nc2cc(C)[nH+]c([C@H]3CCN(S(=O)(=O)c4c(C)noc4C)C3)c2)cc1 ZINC000257344573 568730503 /nfs/dbraw/zinc/73/05/03/568730503.db2.gz ZXWHDCYJWCRJDS-KRWDZBQOSA-N 1 0 442.541 3.925 40 0 IHABRO O[C@@H](COCCOc1ccccc1)CN1CC[NH+](C(c2ccccc2)c2ccccc2)CC1 ZINC000026781627 568739140 /nfs/dbraw/zinc/73/91/40/568739140.db2.gz DHRGVKAFAYGIMT-AREMUKBSSA-N 1 0 446.591 3.850 40 0 IHABRO CCn1c(-c2nc3cc(C(=O)N4CCC[C@@H]([NH3+])C4)cc(OC)c3n2C)cc2ccccc21 ZINC000299817178 568758368 /nfs/dbraw/zinc/75/83/68/568758368.db2.gz JQGQSIFPSQABNF-GOSISDBHSA-N 1 0 431.540 3.787 40 0 in-vitro IHABRO Cc1cccc(C[N@@H+]2C[C@@H](c3cccnc3)[C@]3(C2)OCCN(Cc2ccccc2)C3=O)c1 ZINC000306128265 568765224 /nfs/dbraw/zinc/76/52/24/568765224.db2.gz GVRFGIBNRRLICG-BDYUSTAISA-N 1 0 427.548 3.787 40 0 IHABRO CC(C)n1nccc1[C@H]1C[N@H+](Cc2ccoc2)C[C@]12CCCN(Cc1cccnc1)C2=O ZINC000306139343 568771210 /nfs/dbraw/zinc/77/12/10/568771210.db2.gz SUZGQITZZNJPKZ-RCZVLFRGSA-N 1 0 433.556 3.860 40 0 IHABRO Cc1ccc(C[N@H+]2C[C@@H](c3ccnn3C)[C@]3(C2)CCCN(Cc2ccncc2)C3=O)s1 ZINC000306139568 568771352 /nfs/dbraw/zinc/77/13/52/568771352.db2.gz TUOHWIJLTGCNKP-XUZZJYLKSA-N 1 0 435.597 3.593 40 0 IHABRO Cc1ccc(CNc2cc(-c3cccc(OC(F)(F)F)c3)nc(NCC[NH+](C)C)n2)cc1 ZINC000328980789 568808374 /nfs/dbraw/zinc/80/83/74/568808374.db2.gz GPHRWVFLYGFXFG-UHFFFAOYSA-N 1 0 445.489 3.780 40 0 IHABRO C[NH+](C)CCNc1nc(Nc2ccc(OC(F)(F)F)c(Cl)c2)cc(C(F)(F)F)n1 ZINC000329049572 568810350 /nfs/dbraw/zinc/81/03/50/568810350.db2.gz UQIURIYMPHCXLC-UHFFFAOYSA-N 1 0 443.779 3.608 40 0 IHABRO COc1ccc(Nc2cc(-c3ccccn3)nc(NCCC[NH+](C)C)n2)cc1C(F)(F)F ZINC000329057264 568810606 /nfs/dbraw/zinc/81/06/06/568810606.db2.gz VWVPOFJALHNXQM-UHFFFAOYSA-N 1 0 446.477 3.517 40 0 IHABRO COc1ncc([C@]2(O)CCC[C@H]3C[N@H+](Cc4ccccc4C(F)(F)F)C[C@H]32)c(OC)n1 ZINC000247908116 569206351 /nfs/dbraw/zinc/20/63/51/569206351.db2.gz XSBMWMRBOQHPKG-RRMPHLOHSA-N 1 0 437.462 3.632 40 0 IHABRO CCC(=O)N[C@@H]1c2ccccc2CC[C@]12C[N@H+](Cc1ccccc1)C[C@H]2C(=O)NC(C)C ZINC000248015785 569206873 /nfs/dbraw/zinc/20/68/73/569206873.db2.gz SPTBKQXXKNZLTF-VXQMPNGUSA-N 1 0 433.596 3.843 40 0 IHABRO Cc1ncc(C[N@@H+]2CC[C@H](c3c4cccnc4sc3C(=O)N3CCOCC3)C2)s1 ZINC000019702021 569231647 /nfs/dbraw/zinc/23/16/47/569231647.db2.gz JJSQDLURCRHIIA-HNNXBMFYSA-N 1 0 428.583 3.523 40 0 IHABRO O=C(NC[C@@H]1CCCO1)c1ccccc1NC(=O)[C@H]1CCC[N@@H+](Cc2ccc(F)cc2)C1 ZINC000030942313 569243417 /nfs/dbraw/zinc/24/34/17/569243417.db2.gz SJZLVFSKRGLGTE-FPOVZHCZSA-N 1 0 439.531 3.585 40 0 IHABRO CC[C@H](NC(=O)[C@H]1CCC[N@H+](Cc2ccc(F)cc2)C1)c1ccc(S(C)(=O)=O)cc1 ZINC000044856963 569249279 /nfs/dbraw/zinc/24/92/79/569249279.db2.gz HIIKNYLMPWCYKL-UGKGYDQZSA-N 1 0 432.561 3.709 40 0 IHABRO CCN(CC)C(=O)C[C@@H]1CCN2C[C@@H]1/C=C\COc1ccccc1CN(C(C)C)CC2=O ZINC000253408604 569265610 /nfs/dbraw/zinc/26/56/10/569265610.db2.gz YIVBYZZCHZMSAL-IRYYASCTSA-N 1 0 441.616 3.569 40 0 IHABRO CCc1ccc([C@@H]2[C@@H](S(=O)(=O)c3ccc(C)cc3)[C@]2(C[NH3+])NC(=O)OC(C)(C)C)cc1 ZINC000252516056 569288356 /nfs/dbraw/zinc/28/83/56/569288356.db2.gz PTUHUWYTHYZGFD-PQNGQFLHSA-N 1 0 444.597 3.719 40 0 IHABRO COc1cc(C)ccc1C[N@@H+]1CCC[C@@H]1c1nc(N(C)C)ncc1-c1ccc(C(N)=O)cc1 ZINC000019689776 569326417 /nfs/dbraw/zinc/32/64/17/569326417.db2.gz JQQHBIQYOYZUNJ-JOCHJYFZSA-N 1 0 445.567 3.963 40 0 IHABRO Cc1cc(Br)ccc1Nc1cc(-c2ccncc2)nc(NCC[NH+](C)C)n1 ZINC000329051928 569583216 /nfs/dbraw/zinc/58/32/16/569583216.db2.gz UZPURGVDUBXEBL-UHFFFAOYSA-N 1 0 427.350 4.327 40 0 IHABRO COc1ccc(NC(=O)NC[C@H]2C[C@@H]3CC[N@@H+]2C[C@@H]3c2cc(-c3ccco3)nn2C)cc1 ZINC000008635851 291371416 /nfs/dbraw/zinc/37/14/16/291371416.db2.gz VHURDPOJLIYMTI-HQRMLTQVSA-N 1 0 435.528 3.688 40 0 biogenic,in-vitro IHABRO COc1ccc(C(=O)NC[C@H]2C[C@@H]3CC[N@@H+]2C[C@@H]3c2cc(-c3ccc(F)cc3)nn2C)cc1 ZINC000012602109 523710079 /nfs/dbraw/zinc/71/00/79/523710079.db2.gz XNQKIMQOJHGNIR-WPYKKVEZSA-N 1 0 448.542 3.843 40 0 biogenic,in-vitro IHABRO COCCOc1cccc(C[N@@H+]2CCC[C@@H]([C@@H]3C[C@H](C(F)(F)F)n4ncnc4N3)C2)c1 ZINC000012182140 524054497 /nfs/dbraw/zinc/05/44/97/524054497.db2.gz LVYZGHCRMQQGJJ-NZSAHSFTSA-N 1 0 439.482 3.503 40 0 IHABRO Cc1ccc([C@H](C)CC[NH+]2CCN(c3c(F)cccc3[C@H](O)c3nccn3C)CC2)o1 ZINC000012143404 525875907 /nfs/dbraw/zinc/87/59/07/525875907.db2.gz VHJGYNMETPVMRE-HXOBKFHXSA-N 1 0 426.536 3.858 40 0 IHABRO O=C(C[C@@H]1CC[NH2+]C[C@@H]1Cc1cc(COc2ccccc2)on1)NCc1ccc(F)cc1 ZINC000015673573 527124865 /nfs/dbraw/zinc/12/48/65/527124865.db2.gz JLDPQUOSTZSJDZ-PMACEKPBSA-N 1 0 437.515 3.867 40 0 biogenic,in-vitro IHABRO CCC[NH+]1CCN(c2c3c(nc4cc(-c5cc(OC)cc(OC)c5)nn42)CCCC3)CC1 ZINC000013562839 534929583 /nfs/dbraw/zinc/92/95/83/534929583.db2.gz ZMIDAICZJWUOGA-UHFFFAOYSA-N 1 0 435.572 3.824 40 0 IHABRO COc1ccc([C@@H]2CC(=O)N(CCC[N@H+](C)CCc3ccc(OC)c(OC)c3)C2)cc1 ZINC000004742903 556009225 /nfs/dbraw/zinc/00/92/25/556009225.db2.gz BSSMOKPJLOCBFI-OAQYLSRUSA-N 1 0 426.557 3.593 40 0 IHABRO Cc1cc(C)cc(NS(=O)(=O)c2cc(C(=O)NCCC[NH+]3CCCC3)ccc2C)c1 ZINC000013648563 556544762 /nfs/dbraw/zinc/54/47/62/556544762.db2.gz OLGXZTYHTXNSOI-UHFFFAOYSA-N 1 0 429.586 3.628 40 0 IHABRO C[C@@H](C(=O)N1CCC[C@@H]([C@@H]2C[C@H](C(F)F)n3nc(C(C)(C)C)cc3N2)C1)[NH+]1CCCC1 ZINC000019078263 556695276 /nfs/dbraw/zinc/69/52/76/556695276.db2.gz MSXGFFFIKZDDKB-XWTMOSNGSA-N 1 0 437.579 3.894 40 0 IHABRO Cc1ccc2c(c1)[C@H](O)CC1(CC[NH+](C[C@H](O)c3ccc(N4CCCC4=O)cc3)CC1)O2 ZINC000019219253 556713701 /nfs/dbraw/zinc/71/37/01/556713701.db2.gz MMWNFJZEJZJHQC-PKTZIBPZSA-N 1 0 436.552 3.506 40 0 IHABRO Cc1cccc(CC(=O)N2CCC[C@@H]2c2nc3c(c(=O)[nH]2)C[N@H+](C2CCC(C)CC2)CC3)c1 ZINC000019234716 556719123 /nfs/dbraw/zinc/71/91/23/556719123.db2.gz UVZBTUDRDKYTNH-SXKUEDQZSA-N 1 0 448.611 3.921 40 0 IHABRO O=C(C[NH+]1CCC(n2cnc3cccnc32)CC1)NC(c1ccccc1)c1ccccc1 ZINC000019369545 556747158 /nfs/dbraw/zinc/74/71/58/556747158.db2.gz LZYLUHSIYKOJKG-UHFFFAOYSA-N 1 0 425.536 3.974 40 0 IHABRO O=C(CCOc1cccc(F)c1)Nc1nnc(CC[N@@H+]2CCc3ccccc3C2)s1 ZINC000019375387 556751315 /nfs/dbraw/zinc/75/13/15/556751315.db2.gz KAWIZZHGJRJOKU-UHFFFAOYSA-N 1 0 426.517 3.686 40 0 IHABRO CC(C)c1ncc(CN2CCC([C@H]3C[C@H](C(=O)Nc4ccc(F)cc4)C[N@@H+]3C)CC2)cn1 ZINC000019454002 556764255 /nfs/dbraw/zinc/76/42/55/556764255.db2.gz WWMAELAHMBLDAN-NZQKXSOJSA-N 1 0 439.579 3.910 40 0 IHABRO C[C@@H](C(=O)N1CC[C@@H](c2nc3c(c(=O)[nH]2)CC[N@@H+](C2CCCCC2)C3)C1)c1ccccc1 ZINC000019459018 556766170 /nfs/dbraw/zinc/76/61/70/556766170.db2.gz DSVBFHRNFXXDHL-UYAOXDASSA-N 1 0 434.584 3.580 40 0 IHABRO CC(C)c1cc(C(F)(F)F)n2nc([C@@H]3CCN(C(=O)C[NH+]4CCC(C)CC4)C3)cc2n1 ZINC000019496856 556769189 /nfs/dbraw/zinc/76/91/89/556769189.db2.gz ULRNNDPBHBSIAY-MRXNPFEDSA-N 1 0 437.510 3.919 40 0 IHABRO CC[NH+](CC)C[C@H]1CCCN(C(=O)c2cc(-c3ccccn3)c(N3CCOCC3)s2)C1 ZINC000019526352 556784472 /nfs/dbraw/zinc/78/44/72/556784472.db2.gz CRLDONAKTGYCMS-LJQANCHMSA-N 1 0 442.629 3.841 40 0 IHABRO CC[NH+](CC)CCNc1nc(-c2cccnc2)nc2c1CN(Cc1ccc(F)cc1)CC2 ZINC000019526411 556784593 /nfs/dbraw/zinc/78/45/93/556784593.db2.gz DUZNDKZZHWIMHK-UHFFFAOYSA-N 1 0 434.563 3.990 40 0 IHABRO CCOc1ncc(C2(O)CC[NH+](Cc3ccc4cc(OC)ccc4c3)CC2)c(OCC)n1 ZINC000019531737 556792347 /nfs/dbraw/zinc/79/23/47/556792347.db2.gz QSXFCFXNBUXAEJ-UHFFFAOYSA-N 1 0 437.540 3.919 40 0 IHABRO CN(C)c1cc([C@@H]2CCC[N@H+](Cc3ccc4c(c3)OCCO4)C2)nc(-c2ccncc2)n1 ZINC000019584580 556821871 /nfs/dbraw/zinc/82/18/71/556821871.db2.gz GKYOTTMILXCMDQ-HXUWFJFHSA-N 1 0 431.540 3.755 40 0 IHABRO CNC(=O)[C@@]1(Cc2ccccc2-c2cncnc2)CCC[N@H+](Cc2ccc(OC)cc2)C1 ZINC000019591276 556826419 /nfs/dbraw/zinc/82/64/19/556826419.db2.gz JDLPNWULZYBLLN-AREMUKBSSA-N 1 0 430.552 3.723 40 0 IHABRO Cc1cc(C)c2[nH]c(=O)c(CN(Cc3ccccc3)C(=S)NCCC[NH+](C)C)cc2c1 ZINC000006300481 556831885 /nfs/dbraw/zinc/83/18/85/556831885.db2.gz JIIQJNQHBXVAEP-UHFFFAOYSA-N 1 0 436.625 3.973 40 0 IHABRO Cc1ccc(C)c2[nH]c(=O)c(CN(CC[NH+](C)C)C(=S)NCCc3ccccc3)cc12 ZINC000006321786 556833201 /nfs/dbraw/zinc/83/32/01/556833201.db2.gz NOMWAMGVLDIMTB-UHFFFAOYSA-N 1 0 436.625 3.626 40 0 IHABRO Cc1ccc2[nH]c(=O)c(CN(Cc3ccc(F)cc3)C(=S)NCCC[NH+](C)C)cc2c1 ZINC000006408302 556834545 /nfs/dbraw/zinc/83/45/45/556834545.db2.gz RQSBAVSNNFDGND-UHFFFAOYSA-N 1 0 440.588 3.804 40 0 IHABRO CN(C)c1ncc(-c2cccc(C(N)=O)c2)c(C2CC[NH+](Cc3ccccc3F)CC2)n1 ZINC000019694109 556849500 /nfs/dbraw/zinc/84/95/00/556849500.db2.gz HZWJNVGXJQDKNI-UHFFFAOYSA-N 1 0 433.531 3.827 40 0 IHABRO COCCN1CC=CC[C@@H](C2CC[NH+](Cc3cnc(-c4ccc(C)cc4)nc3)CC2)C1=O ZINC000019698474 556856751 /nfs/dbraw/zinc/85/67/51/556856751.db2.gz IWOVLKFEKQHGFJ-DEOSSOPVSA-N 1 0 434.584 3.715 40 0 IHABRO CC(=O)N1C[C@H](C(=O)N(C)C)[C@@H](c2ccc(C[N@H+](C)C/C(C)=C/c3ccccc3)cc2)C1 ZINC000019699187 556858335 /nfs/dbraw/zinc/85/83/35/556858335.db2.gz MXARSUUUAVICPV-UNCOXZGGSA-N 1 0 433.596 3.872 40 0 IHABRO CCCN1C(=O)CCc2c(C)nc(C3CC[NH+](Cc4ccc(OC)c(OC)c4)CC3)nc21 ZINC000019739332 556877430 /nfs/dbraw/zinc/87/74/30/556877430.db2.gz IBXIYDWUQKSLHB-UHFFFAOYSA-N 1 0 438.572 3.871 40 0 IHABRO Cc1ncc(C[NH+]2CCC(c3nc(C)c4c(n3)N(Cc3ccccn3)C(=O)CC4)CC2)s1 ZINC000019739368 556877723 /nfs/dbraw/zinc/87/77/23/556877723.db2.gz ILJIQNXUIYTXHA-UHFFFAOYSA-N 1 0 448.596 3.804 40 0 IHABRO COc1ccc(C[NH+]2CCC(c3cc(C(F)(F)F)c4c(N)nc(N)nc4n3)CC2)cc1 ZINC000019743020 556887232 /nfs/dbraw/zinc/88/72/32/556887232.db2.gz NFQFRMZPSSGNRR-UHFFFAOYSA-N 1 0 432.450 3.596 40 0 IHABRO O=C(CC1CC[NH+](Cc2cccc(C(F)(F)F)c2)CC1)NCc1ccc2[nH]c(=O)[nH]c2c1 ZINC000019748602 556892909 /nfs/dbraw/zinc/89/29/09/556892909.db2.gz LPPAXZHUOYHLQV-UHFFFAOYSA-N 1 0 446.473 3.794 40 0 IHABRO CC(C)C(=O)N1CCCC[C@@H]1c1nnc(C2CC[NH+](Cc3cccnc3N(C)C)CC2)o1 ZINC000072344933 556916099 /nfs/dbraw/zinc/91/60/99/556916099.db2.gz VBHWZOLFZBNCFX-HXUWFJFHSA-N 1 0 440.592 3.620 40 0 IHABRO CS(=O)(=O)N1CCCC[C@H]1c1nnc(C2CC[NH+](Cc3cc4ccccc4o3)CC2)o1 ZINC000072344924 556916181 /nfs/dbraw/zinc/91/61/81/556916181.db2.gz FIJUTDNGSSMPOT-IBGZPJMESA-N 1 0 444.557 3.682 40 0 IHABRO CCN(CC)S(=O)(=O)N1CCC[C@H](c2cc(Nc3cccc(OC)c3)cc(C)[nH+]2)C1 ZINC000072352074 556923089 /nfs/dbraw/zinc/92/30/89/556923089.db2.gz WGZTYWWRYSPXMZ-SFHVURJKSA-N 1 0 432.590 3.908 40 0 IHABRO COc1cc2c(cc1C[N@@H+]1CCC[C@@H](c3ccc(Nc4cnccn4)cn3)C1)OCCO2 ZINC000072353461 556926815 /nfs/dbraw/zinc/92/68/15/556926815.db2.gz BUSPTUGPFFAAFU-QGZVFWFLSA-N 1 0 433.512 3.775 40 0 IHABRO Cc1ccnc(Nc2cc([C@@H]3CCCN(C(=O)[C@@H]([NH3+])Cc4ccc(F)cc4)C3)nc(C)n2)c1 ZINC000072355959 556930471 /nfs/dbraw/zinc/93/04/71/556930471.db2.gz WCOYFRJEUBASSA-CTNGQTDRSA-N 1 0 448.546 3.647 40 0 IHABRO CCOc1ccc(/C=[N+]2\NC(=O)[C@@H](NC(=O)c3cccc(C)c3)[C@@H]2c2ccc(C)cc2)cc1 ZINC000409058025 556935216 /nfs/dbraw/zinc/93/52/16/556935216.db2.gz RPTRZUCJEXACFA-JLUQKLKGSA-O 1 0 442.539 3.718 40 0 IHABRO O=C(N[C@@H]1C(=O)N/[N+](=C\c2ccc(F)cc2)[C@H]1c1ccc(Cl)cc1)c1ccc(F)cc1 ZINC000409054876 556938533 /nfs/dbraw/zinc/93/85/33/556938533.db2.gz OGQVLXXYTVFTGO-ZMAOBILYSA-O 1 0 440.857 3.634 40 0 IHABRO CN(C)c1ncc(C[N@@H+]2CC[C@@H](c3cc(CCOc4ccc(Cl)cc4)n[nH]3)C2)cn1 ZINC000072371488 556939071 /nfs/dbraw/zinc/93/90/71/556939071.db2.gz QLIBHXVORAXFIP-QGZVFWFLSA-N 1 0 426.952 3.530 40 0 IHABRO Cc1ccc(/C=[N+]2\NC(=O)[C@H](NC(=O)c3ccc(F)cc3)[C@H]2c2ccc(Cl)cc2)cc1 ZINC000409071913 556945770 /nfs/dbraw/zinc/94/57/70/556945770.db2.gz QKRNPVOHBVULID-MYPDDRRYSA-O 1 0 436.894 3.804 40 0 IHABRO C[N@@H+]1CCc2nc([C@@H]3CCCN(C(=O)[C@@H](c4ccccc4)C4CCCCC4)C3)[nH]c(=O)c2C1 ZINC000072398718 556970647 /nfs/dbraw/zinc/97/06/47/556970647.db2.gz NTNGDOTZDZICGB-QPPBQGQZSA-N 1 0 448.611 3.828 40 0 IHABRO CCCC(=O)N1CCc2nc(C3CC[NH+](Cc4ccc(CCC)s4)CC3)[nH]c(=O)c2C1 ZINC000072398997 556971273 /nfs/dbraw/zinc/97/12/73/556971273.db2.gz IVKVTJGIGGLSHO-UHFFFAOYSA-N 1 0 442.629 3.848 40 0 IHABRO COc1ccc(CCC(=O)N2CCC[C@]3(CCC[N@@H+]3C[C@@H]3CCCO3)CC2)c(OC)c1 ZINC000585100304 557033996 /nfs/dbraw/zinc/03/39/96/557033996.db2.gz JXQYGUMZNOWVBD-DHLKQENFSA-N 1 0 430.589 3.663 40 0 IHABRO COc1ccc(CCC(=O)N2CCC[C@]3(CCC[N@@H+]3C[C@H]3CCCO3)CC2)c(OC)c1 ZINC000585100309 557034176 /nfs/dbraw/zinc/03/41/76/557034176.db2.gz JXQYGUMZNOWVBD-RDGATRHJSA-N 1 0 430.589 3.663 40 0 IHABRO Cc1ccc2ncc(C[NH+]3CCC4(CC(NC(=O)c5nnsc5C(C)C)C4)CC3)n2c1 ZINC000585103881 557036311 /nfs/dbraw/zinc/03/63/11/557036311.db2.gz SVSHFAYJDBANCT-UHFFFAOYSA-N 1 0 438.601 3.792 40 0 IHABRO C[C@@H]1CC[C@@H]2[N@H+](C1)C[C@H]1[C@H]3C[C@@H]4[C@H](C[C@H](O)[C@H]5C[C@@H](O)CC[C@]45C)[C@@H]3CC[C@H]1[C@]2(C)O ZINC000085885383 557104161 /nfs/dbraw/zinc/10/41/61/557104161.db2.gz IUKLSMSEHKDIIP-MCOWQJCGSA-N 1 0 431.661 3.678 40 0 IHABRO CCN1CC[C@]2(C[N@H+](CC(C)C)CC23CCN(C(=O)Nc2ccc(C)cc2)CC3)C1=O ZINC000096062607 557167590 /nfs/dbraw/zinc/16/75/90/557167590.db2.gz MWJZDWZYASSTCR-VWLOTQADSA-N 1 0 426.605 3.819 40 0 IHABRO CCN1C(=O)C2(CC13CCN(C(=O)NCc1ccccc1)CC3)CC[NH+](CC(C)C)CC2 ZINC000096143700 557170804 /nfs/dbraw/zinc/17/08/04/557170804.db2.gz NCGNOYSZZLQBHX-UHFFFAOYSA-N 1 0 440.632 3.721 40 0 IHABRO C[N@@H+]1CC[C@@]2(C(=O)Nc3cccnc3)CCN(C(=O)Nc3ccc(Cl)cc3)CC[C@@H]12 ZINC000096145292 557174601 /nfs/dbraw/zinc/17/46/01/557174601.db2.gz MKIYQILFHUTKOE-DENIHFKCSA-N 1 0 427.936 3.692 40 0 IHABRO O=C(NCC[NH+]1CCCC1)c1cc2c(c3ccccc3n2CC2CC2)n1-c1ncccn1 ZINC000096146532 557176703 /nfs/dbraw/zinc/17/67/03/557176703.db2.gz JWYMMTVPCAYSAL-UHFFFAOYSA-N 1 0 428.540 3.611 40 0 IHABRO C[NH+](C)C1CCN(C(=O)c2c3ccccn3c3ncnc(NCc4ccccc4)c23)CC1 ZINC000096146696 557176934 /nfs/dbraw/zinc/17/69/34/557176934.db2.gz VPRAOJXWPADNDR-UHFFFAOYSA-N 1 0 428.540 3.661 40 0 IHABRO C[NH+](C)C1CCN(C(=O)c2cc(-c3cnc(-c4cccnc4)nc3)cn2CC2CC2)CC1 ZINC000096147732 557177545 /nfs/dbraw/zinc/17/75/45/557177545.db2.gz PVZSQDDBZNCJAR-UHFFFAOYSA-N 1 0 430.556 3.583 40 0 IHABRO C[C@]12C[C@@H](c3ccccc3)N(CC(=O)NCCc3nc4ccccc4[nH]3)[C@H]1CCCCC[NH2+]2 ZINC000585261485 557194985 /nfs/dbraw/zinc/19/49/85/557194985.db2.gz IWMDFIFHNFHCHU-DPZBCOQUSA-N 1 0 445.611 3.960 40 0 IHABRO COc1ccc([C@@H]2CN(Cc3ccccc3OCC[NH+]3CCCC3)CCN2C(C)=O)cc1 ZINC000585261970 557198055 /nfs/dbraw/zinc/19/80/55/557198055.db2.gz XAUJWOFZBRXQRK-VWLOTQADSA-N 1 0 437.584 3.575 40 0 IHABRO C[NH+](C)CCOc1ccc(C(=O)N2CCO[C@H](c3cccc(Cc4ccccc4)n3)C2)cc1 ZINC000585260854 557199409 /nfs/dbraw/zinc/19/94/09/557199409.db2.gz SRPFSGABTCCVOV-SANMLTNESA-N 1 0 445.563 3.827 40 0 IHABRO C[N@H+](Cc1ccccc1)[C@@H]1[C@@H](O)[C@H](Oc2ccccc2)CC[C@H]1NC(=O)OC(C)(C)C ZINC000585262442 557202203 /nfs/dbraw/zinc/20/22/03/557202203.db2.gz LKURCLOSZKWSOK-LUKWVAJMSA-N 1 0 426.557 3.983 40 0 IHABRO O=C([C@H]1C[NH2+]CCO1)N1CCC(c2cccc(Nc3ncc(-c4ccccc4)s3)n2)CC1 ZINC000585263260 557204013 /nfs/dbraw/zinc/20/40/13/557204013.db2.gz SPJNNKBUINXOBE-HXUWFJFHSA-N 1 0 449.580 3.643 40 0 IHABRO CC(=O)NCCCOc1ccc(C[N@@H+]2CCC[C@](O)(COc3ccccc3F)CC2)cc1 ZINC000585281119 557220786 /nfs/dbraw/zinc/22/07/86/557220786.db2.gz WJBHIVOMHHYCHX-RUZDIDTESA-N 1 0 444.547 3.527 40 0 IHABRO COc1cccc(-c2noc(CNC(=O)C3CC[NH+](Cc4ccccc4Cl)CC3)n2)c1 ZINC000219410421 557243179 /nfs/dbraw/zinc/24/31/79/557243179.db2.gz DITGBSSFENHMKV-UHFFFAOYSA-N 1 0 440.931 3.927 40 0 IHABRO CO[C@H]1CC[C@H](C(=O)NC2CC[NH+](Cc3cc(-c4ccc(F)cc4)nn3C)CC2)CC1 ZINC000100156609 557244947 /nfs/dbraw/zinc/24/49/47/557244947.db2.gz GRRGZOLTNQQQNX-CXGRPWHSSA-N 1 0 428.552 3.512 40 0 IHABRO COc1ccc(C[NH+]2CCC([C@@H](NC(=O)CC(C)C)c3ccccn3)CC2)cc1CO ZINC000057774001 557263666 /nfs/dbraw/zinc/26/36/66/557263666.db2.gz ZRNQKGITRVAFIG-RUZDIDTESA-N 1 0 425.573 3.698 40 0 IHABRO CCC[C@H](c1nnnn1CCOC)N1CC[NH+](C(c2ccccc2)c2ccccc2)CC1 ZINC000022928828 557276512 /nfs/dbraw/zinc/27/65/12/557276512.db2.gz FYQYIVTVEOUKIP-HSZRJFAPSA-N 1 0 434.588 3.568 40 0 IHABRO CC[C@@H](c1nnnn1CCOC)[N@H+](Cc1cc2ccc(C)cc2[nH]c1=O)C1CCCCC1 ZINC000013063994 557279208 /nfs/dbraw/zinc/27/92/08/557279208.db2.gz FWPDNVJHAUCTQT-QFIPXVFZSA-N 1 0 438.576 3.755 40 0 IHABRO C[NH+](C)CCCN1C(=S)N[C@H](c2ccccn2)[C@H]1c1cc(Br)cs1 ZINC000223211924 557446653 /nfs/dbraw/zinc/44/66/53/557446653.db2.gz WELISPTVCSGYQY-HZPDHXFCSA-N 1 0 425.421 3.830 40 0 IHABRO Cc1cc([C@H]2[C@@H](c3ccccn3)NC(=S)N2CCC[NH+](C)C)c(C)n1Cc1ccncc1 ZINC000223214718 557446931 /nfs/dbraw/zinc/44/69/31/557446931.db2.gz UZIGNWICPOVFEI-RPWUZVMVSA-N 1 0 448.640 3.867 40 0 IHABRO COc1ncc([C@]2(O)CCC[C@H]3C[N@H+](Cc4c(Cl)cccc4Cl)C[C@@H]32)c(OC)n1 ZINC000019594813 557506382 /nfs/dbraw/zinc/50/63/82/557506382.db2.gz AOOHBQGNRSBNOQ-UYTHQXMGSA-N 1 0 438.355 3.920 40 0 IHABRO Cc1ccccc1N(C)S(=O)(=O)c1cccc(C(=O)NCCC[NH+]2CCCCCC2)c1 ZINC000224122241 557563918 /nfs/dbraw/zinc/56/39/18/557563918.db2.gz SDLSBMGPFDOGNX-UHFFFAOYSA-N 1 0 443.613 3.816 40 0 IHABRO CS(=O)(=O)Nc1ccc(C(=O)NCc2ccccc2C[NH+]2CCCCC2)c(Cl)c1 ZINC000224836140 557656946 /nfs/dbraw/zinc/65/69/46/557656946.db2.gz AQCQEGYLEUONMY-UHFFFAOYSA-N 1 0 435.977 3.627 40 0 IHABRO COc1cc(C[NH+]2CCC(NC(=S)Nc3ccccc3C)CC2)cc(OC)c1OC ZINC000225229037 557702843 /nfs/dbraw/zinc/70/28/43/557702843.db2.gz WTFKGIBAXYILGJ-UHFFFAOYSA-N 1 0 429.586 3.972 40 0 IHABRO COC(=O)c1cccc(NC(=S)NCc2ccc(OC3CC[NH+](C)CC3)cc2)c1C ZINC000225772838 557775627 /nfs/dbraw/zinc/77/56/27/557775627.db2.gz QJTQFFLJSNGFIF-UHFFFAOYSA-N 1 0 427.570 3.741 40 0 IHABRO CCCCc1cc(C[C@H]2C[NH2+]CC[C@H]2CC(=O)N2CCN(Cc3ccccc3)CC2)no1 ZINC000015673342 560230656 /nfs/dbraw/zinc/23/06/56/560230656.db2.gz KCEUDJCZARJSLT-GOTSBHOMSA-N 1 0 438.616 3.520 40 0 biogenic,in-vitro IHABRO Cc1cnn(CCCOc2ccc(C[N@@H+]3C[C@H](O)[C@@H](Oc4ccc(C)c(C)c4)C3)cc2)c1 ZINC000585270618 568617287 /nfs/dbraw/zinc/61/72/87/568617287.db2.gz AGGVVFBJTIDWTL-UIOOFZCWSA-N 1 0 435.568 3.902 40 0 IHABRO CCn1c2ccc(NC(=O)CN3CCCC[C@@H]4[NH2+][C@H](c5ccccc5)C[C@H]43)cc2oc1=O ZINC000257215868 568672606 /nfs/dbraw/zinc/67/26/06/568672606.db2.gz CSAGGZVGIVJOEX-JAXLGGSGSA-N 1 0 434.540 3.511 40 0 IHABRO CCc1nccn1-c1cccc([C@H]2CCCN2C(=O)c2ccccc2OCC[NH+](C)C)n1 ZINC000257223055 568675799 /nfs/dbraw/zinc/67/57/99/568675799.db2.gz DVSAXEPAUWRGST-OAQYLSRUSA-N 1 0 433.556 3.747 40 0 IHABRO COc1ccc([C@H]2CN(C(=O)c3ccccc3C[NH+]3CCCCC3)CCN2C(C)=O)cc1 ZINC000257224943 568676287 /nfs/dbraw/zinc/67/62/87/568676287.db2.gz FEBAFKMLCIIXBR-RUZDIDTESA-N 1 0 435.568 3.727 40 0 IHABRO CN(CC(=O)N1[C@H]2C[C@@]3(C)[C@@H]1CCC[C@H]3[N@H+](C)[C@H]2Cc1ccccc1)Cc1cccnc1 ZINC000257229362 568678446 /nfs/dbraw/zinc/67/84/46/568678446.db2.gz FXUDAOOPSYXWTH-GAYSTUHSSA-N 1 0 432.612 3.598 40 0 IHABRO Cc1cc(Nc2ncccn2)cc(C2CCN(C(=O)[C@@H]3CC(=O)OC34CCCCC4)CC2)[nH+]1 ZINC000257231488 568679766 /nfs/dbraw/zinc/67/97/66/568679766.db2.gz GGXVNBCOOVZVBJ-FQEVSTJZSA-N 1 0 449.555 3.896 40 0 IHABRO COCCOc1ccc(C[N@@H+]2CCC[C@@H](c3n[nH]cc3C(=O)N3CCCCCC3)C2)cc1 ZINC000257241229 568684199 /nfs/dbraw/zinc/68/41/99/568684199.db2.gz HXFKGXAJRHGRLT-OAQYLSRUSA-N 1 0 440.588 3.831 40 0 IHABRO CC(=O)Nc1nc(C)c(C(=O)N2[C@H]3C[C@@]4(C)[C@@H]2CCC[C@H]4[NH2+][C@@H]3Cc2ccccc2)s1 ZINC000257247568 568687304 /nfs/dbraw/zinc/68/73/04/568687304.db2.gz IZNKOYGDNQGLJV-BORCDFBASA-N 1 0 438.597 3.766 40 0 IHABRO c1cc2c(C[C@@H]3COCC[N@@H+](Cc4ccccc4OCc4ccccn4)C3)nccn2c1 ZINC000257280701 568702505 /nfs/dbraw/zinc/70/25/05/568702505.db2.gz OLZIWYPLMYCPFU-NRFANRHFSA-N 1 0 428.536 3.999 40 0 IHABRO C[C@]12C[C@@H](Cc3ccccc3)[N@H+](CC(=O)Nc3ccnn3C3CCCC3)[C@H]1CCCC(=O)N2 ZINC000257291312 568707199 /nfs/dbraw/zinc/70/71/99/568707199.db2.gz QGLPIMXYJPOXSS-UFPGJGBJSA-N 1 0 449.599 3.681 40 0 IHABRO CC(=O)NCCn1nc([C@H]2CCC[N@@H+](Cc3cccc(OC(C)C)c3)C2)c2cccnc21 ZINC000257317675 568719132 /nfs/dbraw/zinc/71/91/32/568719132.db2.gz VKSPBWNOZLGDLX-NRFANRHFSA-N 1 0 435.572 3.734 40 0 IHABRO COc1cc2c(cc1C[N@@H+]1CCC[C@@H](c3cccc(Nc4cnccn4)n3)C1)OCCO2 ZINC000257337615 568727606 /nfs/dbraw/zinc/72/76/06/568727606.db2.gz YTOLMGHXJNSZJN-QGZVFWFLSA-N 1 0 433.512 3.775 40 0 IHABRO COCCN1CC[C@]2(C[N@H+](Cc3ccc(Cl)cc3)C[C@H]2c2cn(C(C)C)cn2)C1=O ZINC000306125217 568763729 /nfs/dbraw/zinc/76/37/29/568763729.db2.gz CJQSKGUPFAVBAU-NZQKXSOJSA-N 1 0 430.980 3.582 40 0 IHABRO Cc1cccc(C[N@H+]2C[C@H](c3cn(C(C)C)cn3)[C@@]3(CCN(Cc4ccncc4)C3=O)C2)n1 ZINC000306128257 568765253 /nfs/dbraw/zinc/76/52/53/568765253.db2.gz GVLOYIYSYUYNKW-ZEQKJWHPSA-N 1 0 444.583 3.581 40 0 IHABRO Cc1ccsc1C[N@@H+]1C[C@@H](c2cccnc2)[C@@]2(C1)OCCN(Cc1ccsc1)C2=O ZINC000306128624 568765553 /nfs/dbraw/zinc/76/55/53/568765553.db2.gz HGHWWYJQVDDHLF-NZQKXSOJSA-N 1 0 439.606 3.910 40 0 IHABRO Cc1nc2c(n1C(C)C)CN(C(=O)c1ccn(C)n1)CC21CC[NH+](Cc2ccccc2)CC1 ZINC000306135592 568769036 /nfs/dbraw/zinc/76/90/36/568769036.db2.gz OVKPLVMPEJXTRT-UHFFFAOYSA-N 1 0 446.599 3.696 40 0 IHABRO O=C(Nc1cccc(F)c1)c1nnc2n1C[C@H]1C[N@@H+](Cc3cccc(Cl)c3)C[C@H]1C2 ZINC000306137096 568769820 /nfs/dbraw/zinc/76/98/20/568769820.db2.gz QLKXLSXDFOISQZ-HZPDHXFCSA-N 1 0 425.895 3.627 40 0 IHABRO CC(C)n1nccc1[C@H]1C[N@H+](CC2CCCC2)C[C@]12OCCN(Cc1ccccc1)C2=O ZINC000306138720 568770732 /nfs/dbraw/zinc/77/07/32/568770732.db2.gz SFRIYXKTQZIBOJ-BVAGGSTKSA-N 1 0 436.600 3.851 40 0 IHABRO O=C(NCC[NH+]1CCCCC1)c1nc([C@@H]2CCCN2C(=O)c2ccccc2)n2ccccc12 ZINC000306141180 568772034 /nfs/dbraw/zinc/77/20/34/568772034.db2.gz VNLUUPZEMPZRKE-QFIPXVFZSA-N 1 0 445.567 3.527 40 0 IHABRO COc1ccc(CN2CCO[C@]3(C[N@H+](Cc4cccs4)C[C@H]3c3cccnc3)C2=O)cc1 ZINC000306141389 568772222 /nfs/dbraw/zinc/77/22/22/568772222.db2.gz VUEBYPPTLUMWSP-ZCYQVOJMSA-N 1 0 449.576 3.549 40 0 IHABRO Cc1nc(CN2CC[C@]3(C[N@@H+](Cc4ccco4)C[C@@H]3c3cn(C(C)C)cn3)C2=O)cs1 ZINC000306145170 568774059 /nfs/dbraw/zinc/77/40/59/568774059.db2.gz ZZYUBXUSCVRKCT-NFBKMPQASA-N 1 0 439.585 3.840 40 0 IHABRO O=C(c1cc2n(n1)[C@H](C(F)(F)F)C[C@@H](c1cccs1)N2)N1CC[N@@H+]2CCC[C@@H]2C1 ZINC000002753674 568789031 /nfs/dbraw/zinc/78/90/31/568789031.db2.gz VLXJAOYICCCTEV-WWGRRREGSA-N 1 0 425.480 3.525 40 0 IHABRO C[NH+](C)CCNc1nc(Nc2cccc(SC(F)(F)F)c2)cc(-c2ccncc2)n1 ZINC000328995238 568808886 /nfs/dbraw/zinc/80/88/86/568808886.db2.gz JHLKNLQVTQMCQM-UHFFFAOYSA-N 1 0 434.491 3.711 40 0 IHABRO C[NH+](C)CCCNc1nc(Nc2ccccc2Br)cc(-c2ccccc2)n1 ZINC000329013035 568809318 /nfs/dbraw/zinc/80/93/18/568809318.db2.gz MMNUGLOYRWLQTH-UHFFFAOYSA-N 1 0 426.362 3.857 40 0 IHABRO C[NH+](C)CCNc1nc(NCc2cccc(F)c2)cc(-c2cccc(OC(F)(F)F)c2)n1 ZINC000329026207 568809666 /nfs/dbraw/zinc/80/96/66/568809666.db2.gz PKQXUINPASZJPA-UHFFFAOYSA-N 1 0 449.452 3.611 40 0 IHABRO Cc1ccc(C[NH+]2CCC(C(=O)Nc3ccc(S(=O)(=O)N4CCCC4)cc3)CC2)cc1 ZINC000009063166 569219766 /nfs/dbraw/zinc/21/97/66/569219766.db2.gz LDJCFQXTCGBWDT-UHFFFAOYSA-N 1 0 441.597 3.630 40 0 IHABRO COCCCNC(=O)c1ccccc1NC(=O)C1CC[NH+](Cc2ccc(Cl)cc2)CC1 ZINC000009063443 569219996 /nfs/dbraw/zinc/21/99/96/569219996.db2.gz AFAJABONHPKSRY-UHFFFAOYSA-N 1 0 443.975 3.957 40 0 IHABRO Cc1ccc(S(=O)(=O)Nc2cccc(C(=O)NCCC[NH+]3CCCCCC3)c2)cc1 ZINC000010111289 569221155 /nfs/dbraw/zinc/22/11/55/569221155.db2.gz UAKLLJRXFSPYBB-UHFFFAOYSA-N 1 0 429.586 3.792 40 0 IHABRO Cc1ccc(N(CC(=O)NCCC[NH+]2CCCCCC2)S(=O)(=O)c2ccccc2)cc1 ZINC000010111126 569221162 /nfs/dbraw/zinc/22/11/62/569221162.db2.gz NXSXPBSQBRQTDS-UHFFFAOYSA-N 1 0 443.613 3.573 40 0 IHABRO Cc1cccc(N(Cc2ccc(C(=O)NCCC[NH+]3CCCCC3)cc2)S(C)(=O)=O)c1 ZINC000010279450 569222031 /nfs/dbraw/zinc/22/20/31/569222031.db2.gz YERIKMYDFCOYIP-UHFFFAOYSA-N 1 0 443.613 3.567 40 0 IHABRO NC(=O)c1sc2ncccc2c1[C@@H]1CCN(C(=O)CCC[NH+]2Cc3ccccc3C2)C1 ZINC000019702472 569232088 /nfs/dbraw/zinc/23/20/88/569232088.db2.gz BFFNUHLYLSBHIG-GOSISDBHSA-N 1 0 434.565 3.507 40 0 IHABRO COCCNC(=O)c1sc2ncccc2c1[C@H]1CC[N@H+](Cc2cccc(C)c2OC)C1 ZINC000019702606 569232290 /nfs/dbraw/zinc/23/22/90/569232290.db2.gz VGBTXVCSKNVYGY-KRWDZBQOSA-N 1 0 439.581 3.979 40 0 IHABRO CC[NH+](CC)CC(=O)N1CCCC[C@@H]1c1ncc(C(=O)Nc2ccc(F)cc2)c(C)n1 ZINC000019764891 569238618 /nfs/dbraw/zinc/23/86/18/569238618.db2.gz CWILYYALEICDGM-HXUWFJFHSA-N 1 0 427.524 3.572 40 0 IHABRO O=C(NC[C@H]1CCCO1)c1ccccc1NC(=O)[C@H]1CCC[N@@H+](Cc2ccc(F)cc2)C1 ZINC000038870017 569249057 /nfs/dbraw/zinc/24/90/57/569249057.db2.gz SJZLVFSKRGLGTE-PZJWPPBQSA-N 1 0 439.531 3.585 40 0 IHABRO C[C@@H]1[C@H]2C[C@H](O)[C@H]3[C@@H]4C[C@@H](O)[C@H]5C[C@H](O)CC[C@]5(C)[C@H]4C[C@H]3[C@@H]2C[N@@H+]2C[C@@H](C)CC[C@@H]12 ZINC000070688107 569315452 /nfs/dbraw/zinc/31/54/52/569315452.db2.gz OFBFDCQSKGYUKF-UWVSPIJDSA-N 1 0 431.661 3.534 40 0 biogenic IHABRO COc1ccccc1CNC(=O)c1cn(C)nc1CC1CC[NH+](Cc2ccccc2)CC1 ZINC000019754128 569328584 /nfs/dbraw/zinc/32/85/84/569328584.db2.gz GCOGACAGCGLHKD-UHFFFAOYSA-N 1 0 432.568 3.813 40 0 IHABRO COCCNC(=O)c1cc([C@@H]2CC[N@H+](Cc3ccc(C)cc3OC)C2)nc2ccccc21 ZINC000019761873 569328699 /nfs/dbraw/zinc/32/86/99/569328699.db2.gz BCPPJKACCLRDDR-LJQANCHMSA-N 1 0 433.552 3.918 40 0 IHABRO COc1ccc(-c2cc(C[C@H]3C[NH2+]CC[C@H]3CC(=O)NCc3ccc(F)cc3)no2)cc1 ZINC000008623697 291370231 /nfs/dbraw/zinc/37/02/31/291370231.db2.gz FXYPLLLCNHKNOY-PMACEKPBSA-N 1 0 437.515 3.964 40 0 biogenic,in-vitro IHABRO O=C1c2ccccc2C(=O)N1CCCC[NH+]1CCN(c2cccc(C(F)(F)F)c2)CC1 ZINC000002187498 132248543 /nfs/dbraw/zinc/24/85/43/132248543.db2.gz GHYJIOTZARHDLR-UHFFFAOYSA-N 1 0 431.458 3.904 40 0 IHABRO CC(C)C(=O)N1CCCc2cc([C@@H](O)C[NH+]3CCC(O)(c4ccc(F)cc4)CC3)ccc21 ZINC000019085715 519471264 /nfs/dbraw/zinc/47/12/64/519471264.db2.gz ZFEVQEPZBCSIQT-DEOSSOPVSA-N 1 0 440.559 3.778 40 0 IHABRO C[NH+](C)CCN(Cc1cc2cc3c(cc2[nH]c1=O)OCO3)C(=O)Nc1ccc(Cl)cc1 ZINC000012710703 521749460 /nfs/dbraw/zinc/74/94/60/521749460.db2.gz OXWPWWPYKBTPMQ-UHFFFAOYSA-N 1 0 442.903 3.506 40 0 IHABRO COc1ccc(C[N@H+]2[C@@H]3CC[C@H]2CC(NC(=O)c2cc(OC)c(OC)c(OC)c2)C3)cc1 ZINC000012480693 524043825 /nfs/dbraw/zinc/04/38/25/524043825.db2.gz RBTQOQLJMOZXDS-IHWFROFDSA-N 1 0 440.540 3.646 40 0 IHABRO COCCOc1cccc(C[N@@H+]2CCC[C@H]([C@@H]3C[C@H](C(F)(F)F)n4ncnc4N3)C2)c1 ZINC000012182145 524054374 /nfs/dbraw/zinc/05/43/74/524054374.db2.gz LVYZGHCRMQQGJJ-YTQUADARSA-N 1 0 439.482 3.503 40 0 IHABRO COc1ccc(OC)c(NC(=O)[C@H]2C[C@@H](C(C)C)[NH2+][C@]23C(=O)Nc2c3cccc2Cl)c1 ZINC000035828273 524863609 /nfs/dbraw/zinc/86/36/09/524863609.db2.gz FWLWZNRQCPFTRS-DLYSWHJUSA-N 1 0 443.931 3.777 40 0 IHABRO O=C(C[N@@H+]1CC[C@@H]2CCCC[C@@H]2C1)N1C[C@@H](c2ccc(F)cc2)[C@H](c2csnn2)C1 ZINC000012182841 526802866 /nfs/dbraw/zinc/80/28/66/526802866.db2.gz YUFIVQLRNWVUCL-AGKXRFJRSA-N 1 0 428.577 3.899 40 0 IHABRO O=C(c1ccccc1I)N1CCC([N@@H+]2CCc3ccccc3C2)CC1 ZINC000408612454 555977814 /nfs/dbraw/zinc/97/78/14/555977814.db2.gz WCWGZMKJSUZPCQ-UHFFFAOYSA-N 1 0 446.332 3.954 40 0 IHABRO COC(=O)[C@H]1[C@H]2CC[C@@H](C[C@H]1OC(=O)C(Cl)(c1ccccc1)c1ccccc1)[N@@H+]2C ZINC000005941837 556070033 /nfs/dbraw/zinc/07/00/33/556070033.db2.gz CBJOUDDJDVEZLS-BQJUDKOJSA-N 1 0 427.928 3.737 40 0 IHABRO CS(=O)(=O)N(Cc1ccccc1)c1ccccc1C(=O)NCCC[NH+]1CCCCCC1 ZINC000010111209 556325630 /nfs/dbraw/zinc/32/56/30/556325630.db2.gz YNBGCRWQAPRATD-UHFFFAOYSA-N 1 0 443.613 3.649 40 0 IHABRO C[C@@H]1CCC[N@H+](Cc2ccc(C(=O)Nc3ccc(S(=O)(=O)N4CCCC4)cc3)cc2)C1 ZINC000030854613 556509759 /nfs/dbraw/zinc/50/97/59/556509759.db2.gz PGSCGGPNZHFDNA-LJQANCHMSA-N 1 0 441.597 3.955 40 0 IHABRO COc1ccccc1C(=O)NC(=S)N1CCCC2=C[C@H]3C[C@H](C[N@@H+]4CCCC[C@H]34)[C@@H]21 ZINC000033925946 556569410 /nfs/dbraw/zinc/56/94/10/556569410.db2.gz SWRZRJWUJZJRRD-XHYAQGIWSA-N 1 0 425.598 3.605 40 0 IHABRO CCOC(=O)c1ccc(N2CC[NH+](CC)CC2)c(NC(=O)c2cccc(C)c2OC)c1 ZINC000016681641 556624136 /nfs/dbraw/zinc/62/41/36/556624136.db2.gz QNYIHUGPRMYKFQ-UHFFFAOYSA-N 1 0 425.529 3.575 40 0 IHABRO CC(C)C(=O)N1CCCc2cc([C@H](O)C[NH+]3CCC(O)(c4ccc(F)cc4)CC3)ccc21 ZINC000019085717 556699355 /nfs/dbraw/zinc/69/93/55/556699355.db2.gz ZFEVQEPZBCSIQT-XMMPIXPASA-N 1 0 440.559 3.778 40 0 IHABRO CC(C)C(=O)N1CCC[C@H](c2cc(=O)[nH]c(C3CC[NH+](CC4CCCCC4)CC3)n2)C1 ZINC000019085471 556699388 /nfs/dbraw/zinc/69/93/88/556699388.db2.gz HYENFLRFXVUNSV-NRFANRHFSA-N 1 0 428.621 3.892 40 0 IHABRO COc1ccc([C@H](O)C[NH+]2CCC3(CC2)C[C@@H](O)c2cc(C)c(C)cc2O3)cc1OC ZINC000019125168 556702910 /nfs/dbraw/zinc/70/29/10/556702910.db2.gz DEMQNPMNPGBYCA-NHCUHLMSSA-N 1 0 427.541 3.705 40 0 IHABRO Cc1ccc2c(c1)[C@@H](O)CC1(CC[NH+](C[C@H](O)c3ccc(NC(=O)C4CC4)cc3)CC1)O2 ZINC000019219267 556713647 /nfs/dbraw/zinc/71/36/47/556713647.db2.gz CWBYIGABAUUDPH-GOTSBHOMSA-N 1 0 436.552 3.728 40 0 IHABRO C[N@@H+](Cc1ccc(OCCF)cc1)C[C@H](O)Cn1c2ccccc2nc1C(F)(F)F ZINC000257296289 556716760 /nfs/dbraw/zinc/71/67/60/556716760.db2.gz RCBSJURUGAFUIU-INIZCTEOSA-N 1 0 425.426 3.896 40 0 IHABRO Cc1cccc2[nH]c(C(=O)N3CCCC[C@H]3c3nc4c(c(=O)[nH]3)C[N@H+](C(C)C)CC4)cc21 ZINC000019236670 556721263 /nfs/dbraw/zinc/72/12/63/556721263.db2.gz GYEBSURTENLBON-QFIPXVFZSA-N 1 0 433.556 3.694 40 0 IHABRO O=C(c1ccc(F)cc1)N1CCc2nc([C@@H]3CCC[N@@H+]3C[C@H]3CC=CCC3)[nH]c(=O)c2C1 ZINC000019332099 556737130 /nfs/dbraw/zinc/73/71/30/556737130.db2.gz YGXGUXDMZNXTPE-JTSKRJEESA-N 1 0 436.531 3.601 40 0 IHABRO O=C(c1cccs1)N1CCC[C@H]1c1nc2c(c(=O)[nH]1)C[N@H+](CC1CCCCC1)CC2 ZINC000019342671 556740310 /nfs/dbraw/zinc/74/03/10/556740310.db2.gz GQLACPRGARQOAZ-IBGZPJMESA-N 1 0 426.586 3.747 40 0 IHABRO O=C(Cc1cccs1)N1CCCC[C@H]1c1nc2c(c(=O)[nH]1)C[N@@H+](C1CCCCC1)CC2 ZINC000019343232 556741105 /nfs/dbraw/zinc/74/11/05/556741105.db2.gz SOZNTVNVLAXUQI-NRFANRHFSA-N 1 0 440.613 3.819 40 0 IHABRO O=C(C1CCCCC1)N1CCC[C@H](c2nc3c(c(=O)[nH]2)C[N@H+](Cc2cccs2)CC3)C1 ZINC000019343619 556741572 /nfs/dbraw/zinc/74/15/72/556741572.db2.gz BNPPJQJOSRLTJN-SFHVURJKSA-N 1 0 440.613 3.676 40 0 IHABRO CC(C)c1cc(C(F)(F)F)n2nc([C@H]3CCN(C(=O)C=C4CC[NH+](C)CC4)C3)cc2n1 ZINC000019452394 556763416 /nfs/dbraw/zinc/76/34/16/556763416.db2.gz WJOBEKSBHCUEBE-INIZCTEOSA-N 1 0 435.494 3.839 40 0 IHABRO C[C@H]1CC[C@@H]2[N@H+](C1)C[C@H]1[C@@H]3C[C@@H]4[C@@H](C[C@H](O)[C@H]5C[C@@H](O)CC[C@]45C)[C@@H]3CC[C@@H]1[C@]2(C)O ZINC000136299497 556764109 /nfs/dbraw/zinc/76/41/09/556764109.db2.gz IUKLSMSEHKDIIP-LHYACHCDSA-N 1 0 431.661 3.678 40 0 IHABRO C[C@H]1Cc2cc([C@H](O)C[N@H+]3CC=C(c4ccc(Cl)cc4)CC3)ccc2N1S(C)(=O)=O ZINC000019497850 556770272 /nfs/dbraw/zinc/77/02/72/556770272.db2.gz PYPHQEWBAGWPNV-QMHKHESXSA-N 1 0 447.000 3.873 40 0 IHABRO CCC(CC)C(=O)N1CCC[C@H](c2nc3c(c(=O)[nH]2)C[N@H+](Cc2cccs2)CC3)C1 ZINC000019500145 556772133 /nfs/dbraw/zinc/77/21/33/556772133.db2.gz IKFYEMZOQRBVRT-KRWDZBQOSA-N 1 0 428.602 3.944 40 0 IHABRO CCCOc1cc2c(cc1C[NH+]1CCC(NC(C)=O)(c3ccc(F)cc3)CC1)OCO2 ZINC000019503832 556775595 /nfs/dbraw/zinc/77/55/95/556775595.db2.gz WXXPVYMVWIZBJX-UHFFFAOYSA-N 1 0 428.504 3.971 40 0 IHABRO Cc1c(C[N@@H+]2CC[C@H]3[C@@H](C2)[C@H](c2ccc(F)cc2)CN3C(=O)c2ccccc2)cnn1C ZINC000019553747 556797264 /nfs/dbraw/zinc/79/72/64/556797264.db2.gz OJSSIWWAGRWULU-SDHOMARFSA-N 1 0 432.543 3.998 40 0 IHABRO COc1cccc(C[N@@H+]2CCC[C@H](c3cc(N)n4nc(-c5ccco5)cc4n3)C2)c1OC ZINC000019567780 556807902 /nfs/dbraw/zinc/80/79/02/556807902.db2.gz PMNCYIUJZCJHSQ-INIZCTEOSA-N 1 0 433.512 3.968 40 0 IHABRO COc1cccc(C[N@@H+]2CCC[C@@H](c3cc(N)n4nc(-c5ccco5)cc4n3)C2)c1OC ZINC000019567777 556807993 /nfs/dbraw/zinc/80/79/93/556807993.db2.gz PMNCYIUJZCJHSQ-MRXNPFEDSA-N 1 0 433.512 3.968 40 0 IHABRO CC[NH+](CC)CCN(Cc1cc2ccc(C)cc2[nH]c1=O)C(=S)NCc1ccco1 ZINC000004133714 556819511 /nfs/dbraw/zinc/81/95/11/556819511.db2.gz VMIRELIBQSHBRP-UHFFFAOYSA-N 1 0 426.586 3.648 40 0 IHABRO COc1ccc2c(c1)c([C@@H](O)C[NH+]1CCC3(CC1)C[C@@H](O)c1ccccc1O3)c(C)n2C ZINC000019581537 556819632 /nfs/dbraw/zinc/81/96/32/556819632.db2.gz LWWKYMNXUATLNO-PKTZIBPZSA-N 1 0 436.552 3.879 40 0 IHABRO CN(C)c1ncccc1C[NH2+][C@H](Cc1cc(=O)[nH]c(-c2ccccn2)n1)c1ccccc1 ZINC000019584160 556821513 /nfs/dbraw/zinc/82/15/13/556821513.db2.gz OYTFJFMYDWWZPW-JOCHJYFZSA-N 1 0 426.524 3.779 40 0 IHABRO Cc1cc(C)c2[nH]c(=O)c(CN(CC[NH+](C)C)C(=S)NCCc3ccccc3)cc2c1 ZINC000006300344 556831829 /nfs/dbraw/zinc/83/18/29/556831829.db2.gz TXEBCRADBKQLQE-UHFFFAOYSA-N 1 0 436.625 3.626 40 0 IHABRO C[C@H]1CCC=C2C[C@H]3OC(=O)[C@H](C[NH2+]C4CCN(Cc5ccccc5)CC4)[C@H]3[C@@H](O)[C@@]21C ZINC000008917847 556851374 /nfs/dbraw/zinc/85/13/74/556851374.db2.gz NILKEYZRQOIGIQ-UZVXBKDWSA-N 1 0 438.612 3.526 40 0 IHABRO CC[C@@H](C(=O)N1CCC(c2nc(N(C)C)ncc2-c2ccc(F)cc2)CC1)[NH+]1CCCC1 ZINC000019695285 556851952 /nfs/dbraw/zinc/85/19/52/556851952.db2.gz QRFRFIDOIMOUPE-QFIPXVFZSA-N 1 0 439.579 3.929 40 0 IHABRO C[NH+](C)CCNC(=O)c1sc2ccccc2c1[C@H]1CN(C(=O)CC2CCCC2)CCO1 ZINC000019696215 556853298 /nfs/dbraw/zinc/85/32/98/556853298.db2.gz XKPWGZKDSMIJHY-LJQANCHMSA-N 1 0 443.613 3.673 40 0 IHABRO COc1cccc(CN2CC=CC[C@@H](C3CC[NH+](Cc4cccnc4N(C)C)CC3)C2=O)c1 ZINC000019698492 556856734 /nfs/dbraw/zinc/85/67/34/556856734.db2.gz IVXIPCQOXBTKHL-VWLOTQADSA-N 1 0 448.611 3.973 40 0 IHABRO CC(=O)N1CCc2nc([C@H]3CCC[N@@H+](C)C3)nc(NCC(C)(C)c3ccc(F)cc3)c2C1 ZINC000019711318 556875573 /nfs/dbraw/zinc/87/55/73/556875573.db2.gz MRHMRXHTASDCMY-SFHVURJKSA-N 1 0 439.579 3.719 40 0 IHABRO Cc1cccc(CCN2C(=O)CCc3c(C)nc([C@@H]4CCC[N@@H+](C5CCOCC5)C4)nc32)c1 ZINC000019741578 556884184 /nfs/dbraw/zinc/88/41/84/556884184.db2.gz JKSASOMXEALUGA-JOCHJYFZSA-N 1 0 448.611 3.974 40 0 IHABRO CC1CCN(C(=O)C[N@@H+]2CCC[C@@H](c3ccc4c(N)nc(-c5ccccc5)nc4n3)C2)CC1 ZINC000019743322 556887692 /nfs/dbraw/zinc/88/76/92/556887692.db2.gz XMCMBVIXMXCWKV-HXUWFJFHSA-N 1 0 444.583 3.712 40 0 IHABRO O=C(C[NH+]1CCCCC1)N1CC[C@H](c2cc(C(=O)Nc3nccs3)c3ccccc3n2)C1 ZINC000019761361 556904836 /nfs/dbraw/zinc/90/48/36/556904836.db2.gz KYXAZVSMXYBOLJ-KRWDZBQOSA-N 1 0 449.580 3.745 40 0 IHABRO COc1ccc(C(=O)N[C@@H]2C(=O)N/[N+](=C\c3ccc(C)cc3)[C@@H]2c2ccc(Cl)cc2)cc1 ZINC000409057979 556935009 /nfs/dbraw/zinc/93/50/09/556935009.db2.gz QSFQBPFREVVWPL-LMOLPZMTSA-O 1 0 448.930 3.673 40 0 IHABRO Cc1ccc([C@H]2[C@H](NC(=O)c3ccc(Cl)cc3)C(=O)N/[N+]2=C\c2ccccc2C)cc1 ZINC000409059981 556937041 /nfs/dbraw/zinc/93/70/41/556937041.db2.gz TZTVWZGUORCLKY-WAUWHALJSA-O 1 0 432.931 3.973 40 0 IHABRO COc1cccc(/C=[N+]2\NC(=O)[C@@H](NC(=O)c3ccc(Cl)cc3)[C@@H]2c2ccc(C)cc2)c1 ZINC000409054505 556938057 /nfs/dbraw/zinc/93/80/57/556938057.db2.gz ASZRSARRRZTDBU-WAUWHALJSA-O 1 0 448.930 3.673 40 0 IHABRO COc1cccc(/C=[N+]2\NC(=O)[C@H](NC(=O)c3cccc(C)c3)[C@@H]2c2ccc(Cl)cc2)c1 ZINC000409054371 556938113 /nfs/dbraw/zinc/93/81/13/556938113.db2.gz JFWZJHMWMWGZSE-WSBKAMHLSA-O 1 0 448.930 3.673 40 0 IHABRO COc1ccc([C@@H]2[C@@H](NC(=O)c3ccccc3)C(=O)N/[N+]2=C\c2ccc(C(C)C)cc2)cc1 ZINC000409054682 556938300 /nfs/dbraw/zinc/93/83/00/556938300.db2.gz AZTPOAJULHTWQO-DLPRSZHDSA-O 1 0 442.539 3.835 40 0 IHABRO COc1ccc(C(=O)N[C@H]2C(=O)N/[N+](=C\c3ccc(C(C)C)cc3)[C@@H]2c2ccccc2)cc1 ZINC000409066954 556942182 /nfs/dbraw/zinc/94/21/82/556942182.db2.gz IHRIALVAEYOSCH-DLPRSZHDSA-O 1 0 442.539 3.835 40 0 IHABRO COc1ccccc1CN1CCCc2c(C)nc([C@@H]3CCCN3C(=O)C[NH+]3CCCC3)nc21 ZINC000072372880 556944591 /nfs/dbraw/zinc/94/45/91/556944591.db2.gz AGWDDAXTRGDXQB-QFIPXVFZSA-N 1 0 449.599 3.506 40 0 IHABRO COc1cccc(OC)c1C(=O)N1CCC[C@@H](c2cc(Nc3ncccn3)cc(C)[nH+]2)C1 ZINC000072374883 556949440 /nfs/dbraw/zinc/94/94/40/556949440.db2.gz FBJGDOILJBBPED-QGZVFWFLSA-N 1 0 433.512 3.961 40 0 IHABRO CCn1cc(S(=O)(=O)N2CCC[C@H](c3cc(Nc4ccccn4)cc(C)[nH+]3)C2)c(C)n1 ZINC000072375001 556950170 /nfs/dbraw/zinc/95/01/70/556950170.db2.gz DCRUACBOHFSRNX-SFHVURJKSA-N 1 0 440.573 3.622 40 0 IHABRO CNc1cc(Nc2nccc([C@@H]3CCC[N@H+](Cc4ccc5ncccc5c4)C3)n2)ncn1 ZINC000072377990 556956673 /nfs/dbraw/zinc/95/66/73/556956673.db2.gz DUZJLENHACXCGT-LJQANCHMSA-N 1 0 426.528 3.980 40 0 IHABRO CCOc1ncc([C@]2(O)CC[C@H]3C[N@H+](Cc4ccc(OC)c(C)c4C)C[C@H]32)c(OCC)n1 ZINC000072392653 556964010 /nfs/dbraw/zinc/96/40/10/556964010.db2.gz UHNAJWAQCBBFMO-PIBDYAPNSA-N 1 0 441.572 3.629 40 0 IHABRO CC[C@H](C)N1CN(c2ccccc2)C2(CC[NH+](C[C@@H]3COc4ccccc4O3)CC2)C1=O ZINC000073335087 556976889 /nfs/dbraw/zinc/97/68/89/556976889.db2.gz DTTVXMWPIYNNBR-RBBKRZOGSA-N 1 0 435.568 3.766 40 0 IHABRO C[NH+]1CCN(CCC(=O)N2CC3(CCOCC3)c3cc(-c4ccc(F)cc4)ccc32)CC1 ZINC000585105920 557039171 /nfs/dbraw/zinc/03/91/71/557039171.db2.gz ZCPDAZXMINCIMA-UHFFFAOYSA-N 1 0 437.559 3.525 40 0 IHABRO C[NH+](C)CCNC(=O)C[C@H]1CC2(CCN(C(=O)c3cccc(F)c3)CC2)c2ccccc21 ZINC000096052888 557166041 /nfs/dbraw/zinc/16/60/41/557166041.db2.gz WFMUJKDFZOVHFM-FQEVSTJZSA-N 1 0 437.559 3.555 40 0 IHABRO CCOC(=O)[C@@]12C[N@H+](Cc3cccc(C)n3)C[C@@H]1CN(Cc1ccc(F)cc1)CCC2 ZINC000096056081 557166956 /nfs/dbraw/zinc/16/69/56/557166956.db2.gz VPDBVYNEWSZUHS-OFVILXPXSA-N 1 0 425.548 3.806 40 0 IHABRO CCN1CC[C@@]2(C[N@H+](CC(C)C)CC23CCN(C(=O)Nc2ccc(F)cc2)CC3)C1=O ZINC000096144342 557172150 /nfs/dbraw/zinc/17/21/50/557172150.db2.gz JAHQATZSWRUGLH-XMMPIXPASA-N 1 0 430.568 3.650 40 0 IHABRO Cc1nc2nnc3ccc(C(=O)N4CCC([NH+](C)C)CC4)cc3c2n1Cc1ccccc1 ZINC000096146598 557176881 /nfs/dbraw/zinc/17/68/81/557176881.db2.gz LNFYWATWKCXCCC-UHFFFAOYSA-N 1 0 428.540 3.502 40 0 IHABRO C[NH+]1CCN(c2ccc3c(c2)onc3-c2ncc(C(=O)NC3CCCCC3)s2)CC1 ZINC000096154609 557178636 /nfs/dbraw/zinc/17/86/36/557178636.db2.gz TUINKQNYKJDCTI-UHFFFAOYSA-N 1 0 425.558 3.766 40 0 IHABRO Cc1nc(-c2nc(C(=O)N3CCC([NH+](C)C)CC3)c3ccccn32)cn1Cc1ccccc1 ZINC000096155173 557179350 /nfs/dbraw/zinc/17/93/50/557179350.db2.gz WMSXYPRDLGXQNI-UHFFFAOYSA-N 1 0 442.567 3.721 40 0 IHABRO CC(C)C[N@@H+]1CC2(CCN(C(=O)Nc3ccc(Cl)cc3)CC2)[C@]2(CCN(C)C2=O)C1 ZINC000096262578 557190009 /nfs/dbraw/zinc/19/00/09/557190009.db2.gz CJLXBVSISVBFLW-HSZRJFAPSA-N 1 0 432.996 3.774 40 0 IHABRO C[NH+](C)CCOc1ccc(C(=O)N2CCO[C@@H](c3cccc(Cc4ccccc4)n3)C2)cc1 ZINC000585260853 557193548 /nfs/dbraw/zinc/19/35/48/557193548.db2.gz SRPFSGABTCCVOV-AREMUKBSSA-N 1 0 445.563 3.827 40 0 IHABRO CN1CC[N@H+](Cc2ccccc2)C[C@@H]1c1nnc2ccc(C(=O)Nc3ccccc3F)cn21 ZINC000096268014 557193644 /nfs/dbraw/zinc/19/36/44/557193644.db2.gz IIXKESDGITZSMU-JOCHJYFZSA-N 1 0 444.514 3.609 40 0 IHABRO CCCc1cnc(Nc2cc(C)nc(C3CCN(C(=O)[C@@H]4CCCC[NH2+]4)CC3)n2)s1 ZINC000585263506 557204061 /nfs/dbraw/zinc/20/40/61/557204061.db2.gz OXAXQMOOEQQICC-SFHVURJKSA-N 1 0 428.606 3.786 40 0 IHABRO CN(c1ccccc1C(=O)NCCC[NH+]1CCCCCC1)S(=O)(=O)c1ccccc1 ZINC000010111217 557204096 /nfs/dbraw/zinc/20/40/96/557204096.db2.gz JWHKCUCQUHPVMO-UHFFFAOYSA-N 1 0 429.586 3.508 40 0 IHABRO CC(C)(C)C[NH2+][C@@H]1C[C@@H](O)[C@H](CO)[C@H]1Cc1ccnc(-c2cccc(C(F)(F)F)c2)n1 ZINC000604382049 557236799 /nfs/dbraw/zinc/23/67/99/557236799.db2.gz AZIWMBCRDLDMDT-UAFMIMERSA-N 1 0 437.506 3.699 40 0 biogenic,in-vitro IHABRO COc1ccc(-c2noc(CNC(=O)C3CC[NH+](Cc4ccc(Cl)cc4)CC3)n2)cc1 ZINC000219413713 557243552 /nfs/dbraw/zinc/24/35/52/557243552.db2.gz QMRFAGLUOYIJHL-UHFFFAOYSA-N 1 0 440.931 3.927 40 0 IHABRO [NH2+]=C1Nc2nc3ccccc3n2[C@H](C2=C(N3CCOCC3)/C(=C/c3ccccc3)CC2)N1 ZINC000101373618 557291985 /nfs/dbraw/zinc/29/19/85/557291985.db2.gz REDKNEXDARFHQB-YJCCFKNTSA-N 1 0 426.524 3.548 40 0 IHABRO C[C@H]1C[C@H](C)C[NH+](CCCNC(=O)c2ccc(N(C)S(=O)(=O)c3cccs3)cc2)C1 ZINC000260565853 557292752 /nfs/dbraw/zinc/29/27/52/557292752.db2.gz WXBJQYCMVUZKJF-ROUUACIJSA-N 1 0 449.642 3.671 40 0 IHABRO CC(C)(C)c1ccc(C[S@](=O)[C@H]2CCCC[C@H]2OC(=O)CCN2CCOCC2)cc1 ZINC000248156586 557300854 /nfs/dbraw/zinc/30/08/54/557300854.db2.gz DSUICHSCVSACPM-DGIFUFQNSA-N 1 0 435.630 3.810 40 0 IHABRO COc1ccc2c(c1)OC1(CC[NH+](C[C@@H](O)c3ccc(Br)cc3)CC1)C[C@H]2O ZINC000013998241 557402634 /nfs/dbraw/zinc/40/26/34/557402634.db2.gz WFMHTROHQNRTAM-WOJBJXKFSA-N 1 0 448.357 3.842 40 0 IHABRO COc1ccc2c(c1)[C@H](O)CC1(CC[NH+](C[C@@H](O)c3ccc(Br)cc3)CC1)O2 ZINC000013998249 557402964 /nfs/dbraw/zinc/40/29/64/557402964.db2.gz NZSQSJHSOGLQLC-WOJBJXKFSA-N 1 0 448.357 3.842 40 0 IHABRO C[NH+](C)CCCN1C(=S)N[C@H](c2ccccn2)[C@@H]1c1cc(Br)cs1 ZINC000223211820 557446466 /nfs/dbraw/zinc/44/64/66/557446466.db2.gz WELISPTVCSGYQY-CVEARBPZSA-N 1 0 425.421 3.830 40 0 IHABRO COc1ncc([C@]2(O)CCC[C@@H]3C[N@H+](Cc4ccccc4C(F)(F)F)C[C@@H]32)c(OC)n1 ZINC000019594836 557506375 /nfs/dbraw/zinc/50/63/75/557506375.db2.gz XSBMWMRBOQHPKG-FYINFDKHSA-N 1 0 437.462 3.632 40 0 IHABRO CCn1c2ccc(S(=O)(=O)NCc3ccccc3C[NH+]3CCCCC3)cc2sc1=O ZINC000224854331 557659085 /nfs/dbraw/zinc/65/90/85/557659085.db2.gz STYBPJJYOKHXRV-UHFFFAOYSA-N 1 0 445.610 3.547 40 0 IHABRO Cc1ccc(N2CC[NH+](C[C@H]3C(=O)O[C@@H]4CC5=CCC[C@H](C)[C@@]5(C)[C@H](O)[C@@H]43)CC2)cc1C ZINC000061997550 557830042 /nfs/dbraw/zinc/83/00/42/557830042.db2.gz ZZSQDHGSNRGFRY-IGKJQPKHSA-N 1 0 438.612 3.710 40 0 IHABRO CCOC(=O)[C@@H]1C[C@H]2C(Cl)=C[C@@]13[C@H]1Cc4ccc(OC)c5c4[C@@]3(CC[N@@H+]1C)[C@@]2(C)O5 ZINC000253505139 560037738 /nfs/dbraw/zinc/03/77/38/560037738.db2.gz QFJCSTJNJZNCPB-YCBZQMSSSA-N 1 0 429.944 3.666 40 0 biogenic,in-vitro IHABRO C[NH+](C)CCOc1ccc(C(=O)N2CCC[C@H](c3cccc(Nc4cnccn4)n3)C2)cc1 ZINC000257200304 568665116 /nfs/dbraw/zinc/66/51/16/568665116.db2.gz ACUWYLRZFITBRR-FQEVSTJZSA-N 1 0 446.555 3.575 40 0 IHABRO COc1cccc2cc(C[N@@H+]3CC[C@H](c4nc(N(C)C)ncc4-c4cncnc4)C3)oc21 ZINC000257211412 568670275 /nfs/dbraw/zinc/67/02/75/568670275.db2.gz BYTYBYOAXVRFKM-KRWDZBQOSA-N 1 0 430.512 3.744 40 0 IHABRO COc1ccc(Nc2cc(C)[nH+]c([C@@H]3CCN(C(=O)CCn4nc(C)nc4C)C3)c2)cc1 ZINC000257229602 568678696 /nfs/dbraw/zinc/67/86/96/568678696.db2.gz FYSJLDWFRYPORO-LJQANCHMSA-N 1 0 434.544 3.757 40 0 IHABRO c1cc2c(C[C@H]3COCC[N@@H+](Cc4ccccc4OCc4ccccn4)C3)cccn2n1 ZINC000257242069 568684487 /nfs/dbraw/zinc/68/44/87/568684487.db2.gz IAYDBXUTUSFYJP-OAQYLSRUSA-N 1 0 428.536 3.999 40 0 IHABRO Cc1cc(Nc2ccnc(NC3CCN(C(=O)c4cccc(Cl)c4F)CC3)n2)n[nH]1 ZINC000257242777 568684957 /nfs/dbraw/zinc/68/49/57/568684957.db2.gz IECASKHMLUSHGK-UHFFFAOYSA-N 1 0 429.887 3.761 40 0 IHABRO CNc1nc([C@@H]2CC[N@H+](Cc3cccc(OC4CCCC4)c3)C2)nc2c1CN(C(C)=O)CC2 ZINC000257262785 568694451 /nfs/dbraw/zinc/69/44/51/568694451.db2.gz LMXBAVJPTIFOBR-HXUWFJFHSA-N 1 0 449.599 3.734 40 0 IHABRO C[NH+]1CCC(NC(=O)C2(Cc3cccc(-c4ccnc(Cl)c4)c3)CCOCC2)CC1 ZINC000257314692 568717386 /nfs/dbraw/zinc/71/73/86/568717386.db2.gz UYBVZULBPPTWRG-UHFFFAOYSA-N 1 0 427.976 3.952 40 0 IHABRO COc1ccc(C[N@@H+]2CCC[C@@H]([C@](O)(CNC(=O)C(C)(C)C)c3ccccn3)C2)c(C)c1 ZINC000257318745 568719547 /nfs/dbraw/zinc/71/95/47/568719547.db2.gz VPFAOUPANAXFAV-QFQXNSOFSA-N 1 0 439.600 3.661 40 0 IHABRO CSCC[C@H]([NH3+])C(=O)N1CC[C@H]2O[C@H]3c4cc(Cl)ccc4OC(C)(C)[C@@H]3C[C@H]2C1 ZINC000257329039 568723900 /nfs/dbraw/zinc/72/39/00/568723900.db2.gz XICXYSHDEOPNHC-BIJUBFLFSA-N 1 0 439.021 3.886 40 0 IHABRO Cc1nc2cc([C@H]3CC[N@H+](Cc4cccnc4)C3)nn2c(C)c1CCC(=O)N1CCCCC1 ZINC000257334593 568726339 /nfs/dbraw/zinc/72/63/39/568726339.db2.gz YGPKSMSPIOOIOW-QFIPXVFZSA-N 1 0 446.599 3.676 40 0 IHABRO CC(C)(C)OC(=O)N[C@@]1(C[NH3+])[C@@H](c2cccc(Cl)c2)[C@@H]1S(=O)(=O)c1ccccc1 ZINC000218631994 568761860 /nfs/dbraw/zinc/76/18/60/568761860.db2.gz UGWFIKWKIQAQFF-WFXMLNOXSA-N 1 0 436.961 3.502 40 0 IHABRO O=C(c1ccco1)N1CCC2(CC1)Oc1ccccc1-c1c2cnn1CC[NH+]1CCCC1 ZINC000306124628 568763229 /nfs/dbraw/zinc/76/32/29/568763229.db2.gz BVACCMJUQYVZAX-UHFFFAOYSA-N 1 0 432.524 3.763 40 0 IHABRO COc1ccc2ccccc2c1C[N@@H+]1CCOC[C@]2(CC[C@H](CNc3ncccn3)O2)C1 ZINC000306137410 568769861 /nfs/dbraw/zinc/76/98/61/568769861.db2.gz QVOHVFCEAMQSRR-NLFFAJNJSA-N 1 0 434.540 3.501 40 0 IHABRO CC(C)n1cnc([C@H]2C[N@H+](Cc3ccsc3)C[C@]23CCN(Cc2ccncc2)C3=O)c1 ZINC000306139320 568771275 /nfs/dbraw/zinc/77/12/75/568771275.db2.gz SUOHZGZVYLOBHQ-ZJSXRUAMSA-N 1 0 435.597 3.939 40 0 IHABRO CC(C)c1ccc(C[N@@H+]2CCOC[C@@]3(CC[C@H](CNC(=O)C4CC(F)(F)C4)O3)C2)cc1 ZINC000306143272 568773238 /nfs/dbraw/zinc/77/32/38/568773238.db2.gz XXPPYPDFKLTGOS-FYYLOGMGSA-N 1 0 436.543 3.722 40 0 IHABRO COc1ccc(Nc2cc(-c3cccnc3)nc(NCCC[NH+](C)C)n2)cc1C(F)(F)F ZINC000329033732 568809950 /nfs/dbraw/zinc/80/99/50/568809950.db2.gz QVJLZINAPRNSBN-UHFFFAOYSA-N 1 0 446.477 3.517 40 0 IHABRO C[NH+](C)CCCNc1nc(Nc2cccc(OC(F)(F)F)c2)cc(-c2ccccc2)n1 ZINC000329049072 568810397 /nfs/dbraw/zinc/81/03/97/568810397.db2.gz UNQRFFSBHUCPGS-UHFFFAOYSA-N 1 0 431.462 3.993 40 0 IHABRO COc1ccc(Nc2cc(-c3ccncc3)nc(NCCC[NH+](C)C)n2)cc1C(F)(F)F ZINC000329061824 568810847 /nfs/dbraw/zinc/81/08/47/568810847.db2.gz WUOORMFNHCGGGL-UHFFFAOYSA-N 1 0 446.477 3.517 40 0 IHABRO C[NH+](C)CCNc1nc(Nc2ccc(C(F)(F)F)cc2C(F)(F)F)cc(C2CC2)n1 ZINC000329067289 568811017 /nfs/dbraw/zinc/81/10/17/568811017.db2.gz YHKHPCUXHJHXDP-UHFFFAOYSA-N 1 0 433.400 3.953 40 0 IHABRO COc1cccc2c(O)c(C(=O)N3CCCC4=C[C@H]5C[C@H](C[N@@H+]6CCCC[C@@H]56)[C@@H]43)cnc12 ZINC000257198869 568921615 /nfs/dbraw/zinc/92/16/15/568921615.db2.gz KLBWCGJSKVOXMZ-OPNQQPSUSA-N 1 0 433.552 3.984 40 0 IHABRO O=C(CCc1nc2ccccc2c(=O)[nH]1)N1CCCC2=C[C@H]3C[C@H](C[N@@H+]4CCCC[C@@H]34)[C@@H]21 ZINC000257198537 568921722 /nfs/dbraw/zinc/92/17/22/568921722.db2.gz BYQRZZAKUKCZOI-CFGBTRHTSA-N 1 0 432.568 3.690 40 0 IHABRO CC(C)[N@@H+]1CC[C@@H](CCc2ccc(NC(=O)C3CCN(S(C)(=O)=O)CC3)cc2)[C@H](C)C1 ZINC000248020039 569206786 /nfs/dbraw/zinc/20/67/86/569206786.db2.gz UHZMWAUFEWHHNR-TZIWHRDSSA-N 1 0 449.661 3.596 40 0 IHABRO Cc1ccc(C[NH+]2CCC(C(=O)Nc3ccccc3C(=O)NC[C@H]3CCCO3)CC2)cc1 ZINC000009063176 569219828 /nfs/dbraw/zinc/21/98/28/569219828.db2.gz NXRGMJIBYHGYQC-JOCHJYFZSA-N 1 0 435.568 3.755 40 0 IHABRO CC(=O)N1CCC(C(=O)N2[C@H](Cc3ccccc3)C[C@@]3(C)[C@@H]2CCCCC[N@H+]3C)CC1 ZINC000019711729 569234961 /nfs/dbraw/zinc/23/49/61/569234961.db2.gz SRGRDQWPVUWQQD-USZFVNFHSA-N 1 0 425.617 3.722 40 0 IHABRO Cc1cccc(CN2C(=O)CCCC[C@@H]3[C@@H]2CC[N@@H+]3Cc2ccnc(N3CCCC3)n2)c1 ZINC000019713349 569235658 /nfs/dbraw/zinc/23/56/58/569235658.db2.gz CCVIAXKXSPQXGU-RPWUZVMVSA-N 1 0 433.600 3.931 40 0 IHABRO COc1ccc(C[C@@H]2C[C@@H]3NC(=O)CCCC[C@H]3[N@@H+]2Cc2c(OC)cccc2OC)cc1 ZINC000019712115 569327675 /nfs/dbraw/zinc/32/76/75/569327675.db2.gz KERDSZUIDFUNMO-WTIAFYNJSA-N 1 0 438.568 3.957 40 0 IHABRO CCc1ccc([C@H]2[C@@H](S(=O)(=O)c3ccc(C)cc3)[C@@]2(C[NH3+])NC(=O)OC(C)(C)C)cc1 ZINC000218648447 569459031 /nfs/dbraw/zinc/45/90/31/569459031.db2.gz PTUHUWYTHYZGFD-IMSXRSKXSA-N 1 0 444.597 3.719 40 0 IHABRO C[C@H]1CC[C@@H]2[N@@H+](C[C@@H]3[C@@H]4C[C@H]5[C@H](CC(=O)[C@H]6C[C@@H](O)CC[C@]56C)[C@@H]4CC[C@H]3[C@]2(C)O)C1 ZINC000070707856 569553358 /nfs/dbraw/zinc/55/33/58/569553358.db2.gz IQDIERHFZVCNRZ-VERXASRYSA-N 1 0 429.645 3.886 40 0 biogenic IHABRO COC[C@H]1CCCN1Cc1nc(C2(O)CC[NH+](C3CCC(F)(F)CC3)CC2)cs1 ZINC000225423525 291368787 /nfs/dbraw/zinc/36/87/87/291368787.db2.gz VXOPUNQWUYUTEL-QGZVFWFLSA-N 1 0 429.577 3.615 40 0 biogenic,in-vitro IHABRO COc1ccc(C[NH2+]C[C@H]2O[C@H](Cc3cc(-c4ccc(OC)cc4)on3)CC[C@@H]2O)cc1 ZINC000077263308 291371097 /nfs/dbraw/zinc/37/10/97/291371097.db2.gz CYBWPIUPVOYFFD-SONWIMMPSA-N 1 0 438.524 3.600 40 0 biogenic,in-vitro IHABRO O=C(C[C@@H]1CC[NH2+]C[C@@H]1Cc1cc(-c2ccccc2)on1)N1CCN(c2ccccc2)CC1 ZINC000008623824 291374593 /nfs/dbraw/zinc/37/45/93/291374593.db2.gz MWLJXZIAEBHIIP-GOTSBHOMSA-N 1 0 444.579 3.849 40 0 biogenic,in-vitro IHABRO CC(C)[N@@H+]1CCC[C@H](CN(C)C(=O)c2cc(-c3cccnc3)c(N3CCOCC3)s2)C1 ZINC000012220206 519677388 /nfs/dbraw/zinc/67/73/88/519677388.db2.gz FICPGPZADOTDKW-LJQANCHMSA-N 1 0 442.629 3.839 40 0 IHABRO COc1ccc(CNC(=O)C[C@@H]2CC[NH2+]C[C@@H]2Cc2cc(COc3ccccc3)on2)cc1 ZINC000015673580 524054240 /nfs/dbraw/zinc/05/42/40/524054240.db2.gz RZLIPQLDLJAFLH-SFTDATJTSA-N 1 0 449.551 3.737 40 0 biogenic,in-vitro IHABRO Cc1ccc([C@H](C)CC[NH+]2CCN(c3c(F)cccc3[C@@H](O)c3nccn3C)CC2)o1 ZINC000012143402 525876703 /nfs/dbraw/zinc/87/67/03/525876703.db2.gz VHJGYNMETPVMRE-UZUQRXQVSA-N 1 0 426.536 3.858 40 0 IHABRO CC[C@H](C)Oc1cccc(C(=O)Nc2cc(C(=O)OC)ccc2N2CC[NH+](C)CC2)c1 ZINC000408567387 555910646 /nfs/dbraw/zinc/91/06/46/555910646.db2.gz DKYBHKFJQSFGLM-KRWDZBQOSA-N 1 0 425.529 3.655 40 0 IHABRO Cc1c(NC(=O)C2CC[NH+](Cc3cccc(Cl)c3)CC2)c(=O)n(-c2ccccc2)n1C ZINC000039752982 556438686 /nfs/dbraw/zinc/43/86/86/556438686.db2.gz NALGRDPXDWCSPL-UHFFFAOYSA-N 1 0 438.959 3.989 40 0 IHABRO O=C(NC[C@H]1CCCO1)c1ccccc1NC(=O)C1CC[NH+](Cc2ccccc2F)CC1 ZINC000039755359 556439089 /nfs/dbraw/zinc/43/90/89/556439089.db2.gz UYLAGBMFQPCBNL-HXUWFJFHSA-N 1 0 439.531 3.585 40 0 IHABRO Cc1c(NC(=O)[C@@H]2CCC[N@H+](Cc3ccccc3Cl)C2)c(=O)n(-c2ccccc2)n1C ZINC000038850132 556624499 /nfs/dbraw/zinc/62/44/99/556624499.db2.gz LWAXTEGMRDHXLD-LJQANCHMSA-N 1 0 438.959 3.989 40 0 IHABRO CC[C@H](NC(=O)[C@@H]1CCC[N@H+](Cc2ccc(F)cc2)C1)c1ccc(S(C)(=O)=O)cc1 ZINC000044856961 556672561 /nfs/dbraw/zinc/67/25/61/556672561.db2.gz HIIKNYLMPWCYKL-KNQAVFIVSA-N 1 0 432.561 3.709 40 0 IHABRO CC[C@@H](NC(=O)C1CC[NH+](Cc2ccc(C)cc2)CC1)c1ccc(S(C)(=O)=O)cc1 ZINC000044856976 556672811 /nfs/dbraw/zinc/67/28/11/556672811.db2.gz HHACRKPUAAZAHP-HSZRJFAPSA-N 1 0 428.598 3.878 40 0 IHABRO CC(=O)N1CCCc2cc([C@H](O)C[NH+]3CCN(c4cccc(C(F)(F)F)c4)CC3)ccc21 ZINC000019017798 556692489 /nfs/dbraw/zinc/69/24/89/556692489.db2.gz BFYFUCIXTTYJIJ-HSZRJFAPSA-N 1 0 447.501 3.860 40 0 IHABRO CC(=O)Oc1ccc(C[N@@H+]2CCC[C@@H](c3cc(N)n4nc(-c5ccco5)cc4n3)C2)cc1 ZINC000019023061 556694454 /nfs/dbraw/zinc/69/44/54/556694454.db2.gz TXBFYCSYVOZTJO-GOSISDBHSA-N 1 0 431.496 3.876 40 0 IHABRO COc1cccc(C(=O)N2CCCC[C@H]3C[N@H+](Cc4c[nH]nc4C(C)(C)C)C[C@H]32)c1OC ZINC000019083505 556697896 /nfs/dbraw/zinc/69/78/96/556697896.db2.gz KZZZLGVZMAGYGA-FXAWDEMLSA-N 1 0 440.588 3.851 40 0 IHABRO Cc1cc2ccccc2n2c(=O)n(CCNC(=O)c3ccc(C[NH+](C(C)C)C(C)C)o3)nc12 ZINC000019127014 556703519 /nfs/dbraw/zinc/70/35/19/556703519.db2.gz ONHPYYHNODWAAR-UHFFFAOYSA-N 1 0 449.555 3.599 40 0 IHABRO Cc1ccc2c(c1)[C@H](O)CC1(CC[NH+](C[C@@H](O)c3ccc(N4CCCC4=O)cc3)CC1)O2 ZINC000019219249 556713686 /nfs/dbraw/zinc/71/36/86/556713686.db2.gz MMWNFJZEJZJHQC-DHIUTWEWSA-N 1 0 436.552 3.506 40 0 IHABRO COCC(=O)N[C@H](c1ccccn1)[C@H]1CCC[N@H+](Cc2cnc(-c3ccccc3C)nc2)C1 ZINC000019237552 556722852 /nfs/dbraw/zinc/72/28/52/556722852.db2.gz WYWPOPFFKUAXBD-OFVILXPXSA-N 1 0 445.567 3.563 40 0 IHABRO CCOc1ccc(NC(=S)N(CC[NH+](C)C)Cc2cc3ccc(C)cc3[nH]c2=O)cc1 ZINC000000880604 556732326 /nfs/dbraw/zinc/73/23/26/556732326.db2.gz YIEURNYHDLPFBM-UHFFFAOYSA-N 1 0 438.597 3.996 40 0 IHABRO O=C(C1CCCCC1)N1CCC[C@@H](c2nc3c(c(=O)[nH]2)C[N@H+](Cc2cccs2)CC3)C1 ZINC000019343616 556741464 /nfs/dbraw/zinc/74/14/64/556741464.db2.gz BNPPJQJOSRLTJN-GOSISDBHSA-N 1 0 440.613 3.676 40 0 IHABRO O=C(c1ccccc1F)N1CCC[C@H]1c1nc2c(c(=O)[nH]1)C[N@H+](CC1CCCCC1)CC2 ZINC000019347545 556743086 /nfs/dbraw/zinc/74/30/86/556743086.db2.gz LEFSQZZDIARJCO-QFIPXVFZSA-N 1 0 438.547 3.825 40 0 IHABRO O=C(CCc1ccccc1)N1CCCC[C@@H]1c1nc2c(c(=O)[nH]1)CC[N@@H+](C1CCCC1)C2 ZINC000019370788 556748046 /nfs/dbraw/zinc/74/80/46/556748046.db2.gz QUQCDIVNUVBTEX-HSZRJFAPSA-N 1 0 434.584 3.757 40 0 IHABRO COc1cccc2[nH]c(C(=O)N3CCCC[C@@H]3c3nc4c(c(=O)[nH]3)CC[N@@H+](C(C)C)C4)cc21 ZINC000019448353 556757718 /nfs/dbraw/zinc/75/77/18/556757718.db2.gz UNYNQPLFCAAEGP-OAQYLSRUSA-N 1 0 449.555 3.806 40 0 IHABRO CC(C)c1ccc(C[N@@H+]2CCC[C@@H](c3nc4c(c(=O)[nH]3)CN(C(=O)C3CC3)CC4)C2)cc1 ZINC000019453226 556763909 /nfs/dbraw/zinc/76/39/09/556763909.db2.gz YEIHPWDNGDZJLO-OAQYLSRUSA-N 1 0 434.584 3.568 40 0 IHABRO CC[C@@H]1CCCC[N@@H+]1CC(=O)NCc1ccc(-c2ccnc3nc(C(F)(F)F)nn32)cc1 ZINC000019500965 556772693 /nfs/dbraw/zinc/77/26/93/556772693.db2.gz KZHVPDKXUJIBJZ-QGZVFWFLSA-N 1 0 446.477 3.691 40 0 IHABRO COc1ccc2c(c1)c([C@@H](O)C[NH+]1CCC3(CC1)C[C@H](O)c1ccccc1O3)c(C)n2C ZINC000019581543 556819644 /nfs/dbraw/zinc/81/96/44/556819644.db2.gz LWWKYMNXUATLNO-GOTSBHOMSA-N 1 0 436.552 3.879 40 0 IHABRO CN(C)c1ncccc1C[NH2+][C@@H](Cc1cc(=O)[nH]c(-c2ccccn2)n1)c1ccccc1 ZINC000019584158 556821631 /nfs/dbraw/zinc/82/16/31/556821631.db2.gz OYTFJFMYDWWZPW-QFIPXVFZSA-N 1 0 426.524 3.779 40 0 IHABRO CN(C)c1ncc(-c2ccc(Cl)cc2)c([C@@H]2CCCN(C(=O)C[NH+]3CCCC3)C2)n1 ZINC000019694001 556848915 /nfs/dbraw/zinc/84/89/15/556848915.db2.gz JFNWOFGTPYAHOY-GOSISDBHSA-N 1 0 427.980 3.665 40 0 IHABRO Cc1nnc2n1C[C@@H](c1cccc(C(=O)N3CC[NH+](CCCc4ccccc4)CC3)c1)CC2 ZINC000019698196 556856192 /nfs/dbraw/zinc/85/61/92/556856192.db2.gz AAYCACHHINDFNM-VWLOTQADSA-N 1 0 443.595 3.707 40 0 IHABRO COc1cccc(OC)c1C[NH+]1CCC(Cc2ncncc2C(=O)NC2CCCC2)CC1 ZINC000019757030 556901062 /nfs/dbraw/zinc/90/10/62/556901062.db2.gz ZATFEJDLKKZLTP-UHFFFAOYSA-N 1 0 438.572 3.621 40 0 IHABRO Cc1c(C[NH+]2CCC3(CC2)Nc2ccccc2C2=NCCN23)cnn1Cc1ccccc1 ZINC000072327169 556903511 /nfs/dbraw/zinc/90/35/11/556903511.db2.gz INXYODHQXRDLGI-UHFFFAOYSA-N 1 0 426.568 3.720 40 0 IHABRO C[C@H]1Cc2cc(C[N@@H+]3CCC[C@H]([C@H](NC(=O)[C@@H]4CCCO4)c4ccccn4)C3)ccc2O1 ZINC000072330607 556906990 /nfs/dbraw/zinc/90/69/90/556906990.db2.gz YNDJUFYEHGEVFJ-IYNDAXALSA-N 1 0 435.568 3.654 40 0 IHABRO CC(=O)N1c2ccc([C@@H](O)C[N@@H+]3CCC[C@](O)(c4ccc(F)cc4)CC3)cc2C[C@H]1C ZINC000072343040 556914976 /nfs/dbraw/zinc/91/49/76/556914976.db2.gz JAKBBXJVHXQKSW-HCOMASKESA-N 1 0 426.532 3.530 40 0 IHABRO COc1cc(C[N@@H+]2CCC[C@H]2c2ccc(Nc3cccc(C)n3)cn2)ccc1OCC(N)=O ZINC000072353182 556925749 /nfs/dbraw/zinc/92/57/49/556925749.db2.gz MUEXRPOAEGWNRG-NRFANRHFSA-N 1 0 447.539 3.738 40 0 IHABRO CCn1cc(C[N@@H+]2CCC[C@H](c3cc(-c4ccc(C(=O)NC)nc4)cc(C)n3)C2)c(C)n1 ZINC000072353683 556927663 /nfs/dbraw/zinc/92/76/63/556927663.db2.gz SBIMAOQKEDNGIV-FQEVSTJZSA-N 1 0 432.572 3.716 40 0 IHABRO CCOc1ccc(C[N@@H+]2CCC[C@H](c3cc(-c4cnc(N)nc4)cc(C)n3)C2)cc1CO ZINC000072353770 556928098 /nfs/dbraw/zinc/92/80/98/556928098.db2.gz FIEDNUVILXPLQC-IBGZPJMESA-N 1 0 433.556 3.700 40 0 IHABRO Cc1ccnc(Nc2cc([C@@H]3CCCN(C(=O)[C@H]([NH3+])Cc4ccc(F)cc4)C3)nc(C)n2)c1 ZINC000072355957 556930590 /nfs/dbraw/zinc/93/05/90/556930590.db2.gz WCOYFRJEUBASSA-TZIWHRDSSA-N 1 0 448.546 3.647 40 0 IHABRO COCCNC(=O)c1sc2ccccc2c1C[C@@H]1CCC[N@@H+]1Cc1cn(C)nc1C ZINC000072370356 556934623 /nfs/dbraw/zinc/93/46/23/556934623.db2.gz KMCOWUWYSJCHCV-SFHVURJKSA-N 1 0 426.586 3.527 40 0 IHABRO COCCNC(=O)c1sc2ccccc2c1C[C@H]1CCCC[N@@H+]1Cc1cn(C)nc1C ZINC000072370559 556935408 /nfs/dbraw/zinc/93/54/08/556935408.db2.gz LBDJBTPINQEPAT-LJQANCHMSA-N 1 0 440.613 3.917 40 0 IHABRO COc1ccc([C@H]2[C@@H](NC(=O)c3ccc(C)cc3)C(=O)N/[N+]2=C\c2ccccc2Cl)cc1 ZINC000409055543 556938790 /nfs/dbraw/zinc/93/87/90/556938790.db2.gz CJWJASLZEAXRSK-WSBKAMHLSA-O 1 0 448.930 3.673 40 0 IHABRO Cc1cccc(C(=O)N[C@@H]2C(=O)N/[N+](=C\c3ccccc3C)[C@@H]2c2ccc(Cl)cc2)c1 ZINC000409061913 556939636 /nfs/dbraw/zinc/93/96/36/556939636.db2.gz JYIPLLSJUOQTDN-LMOLPZMTSA-O 1 0 432.931 3.973 40 0 IHABRO CCc1cc(CNC(=O)C2(Cc3cccc([C@H]4CCC[N@H+](C)C4)c3)CCOCC2)on1 ZINC000072372234 556941824 /nfs/dbraw/zinc/94/18/24/556941824.db2.gz VDHHLENWYNZURG-NRFANRHFSA-N 1 0 425.573 3.702 40 0 IHABRO CCOc1ccc(/C=[N+]2\NC(=O)[C@@H](NC(=O)c3ccc(Cl)cc3)[C@H]2c2ccccc2)cc1 ZINC000409061170 556943020 /nfs/dbraw/zinc/94/30/20/556943020.db2.gz XQUSNTQFAPMSPS-GPENZSBISA-O 1 0 448.930 3.755 40 0 IHABRO CC(C)Nc1n[nH]c2nc([C@H]3CCCN3C(=O)c3ccc(OCC[NH+](C)C)cc3)ccc12 ZINC000072374560 556948498 /nfs/dbraw/zinc/94/84/98/556948498.db2.gz GAQRXDTZKWIFQI-OAQYLSRUSA-N 1 0 436.560 3.696 40 0 IHABRO Cc1ccc2c(cc(C(=O)N3CCCC[C@@H]3c3nc4c(c(=O)[nH]3)C[N@H+](C(C)C)CC4)n2C)c1 ZINC000072399052 556971394 /nfs/dbraw/zinc/97/13/94/556971394.db2.gz NDFQXKWYNZYGCC-JOCHJYFZSA-N 1 0 447.583 3.704 40 0 IHABRO C[N@@H+]1Cc2cccc(-c3n[nH]c4c3CCN(C(=O)Cc3c(F)cc(F)cc3F)CC4)c2C1 ZINC000585110330 557043326 /nfs/dbraw/zinc/04/33/26/557043326.db2.gz GRJPMTSBIFVVKB-UHFFFAOYSA-N 1 0 440.469 3.609 40 0 IHABRO C[C@@H]1CCCC[C@H]1NC(=O)c1ccc2nnc([C@@H]3C[N@H+](Cc4ccccc4)CCN3C)n2c1 ZINC000096156645 557181324 /nfs/dbraw/zinc/18/13/24/557181324.db2.gz RXADJCCUFLBSCN-PTUXOGIPSA-N 1 0 446.599 3.527 40 0 IHABRO O=S(=O)(c1cccc(F)c1)N1Cc2ccccc2C2(CC[NH+](C3CCOCC3)CC2)C1 ZINC000096242475 557186550 /nfs/dbraw/zinc/18/65/50/557186550.db2.gz GDBQCTBSAJPTAV-UHFFFAOYSA-N 1 0 444.572 3.543 40 0 IHABRO CCN1CC[C@@]2(C[N@H+](CC(C)C)CC23CCN(C(=O)c2cc(C)cc(C)c2)CC3)C1=O ZINC000096262767 557190474 /nfs/dbraw/zinc/19/04/74/557190474.db2.gz NCUDUBSHIGYWNB-AREMUKBSSA-N 1 0 425.617 3.736 40 0 IHABRO CC(=O)N1CC[N@@H+]([C@H]2CC[C@H](c3ccccc3)CC2)C[C@](O)(COc2ccc(C)cc2)C1 ZINC000585281871 557220149 /nfs/dbraw/zinc/22/01/49/557220149.db2.gz DEUUIUORUBUBPJ-KLJDGLGGSA-N 1 0 436.596 3.995 40 0 IHABRO CC1CC[NH+](CCCNC(=O)c2ccccc2N(Cc2ccccc2)S(C)(=O)=O)CC1 ZINC000010540733 557222210 /nfs/dbraw/zinc/22/22/10/557222210.db2.gz LVEOARHHLJXHFF-UHFFFAOYSA-N 1 0 443.613 3.505 40 0 IHABRO Cc1ccccc1N1CCC(O)(C[NH+]2CCC(O)(COc3cccc(Cl)c3)CC2)CC1 ZINC000585283602 557223158 /nfs/dbraw/zinc/22/31/58/557223158.db2.gz SFTSFRROKPOLOP-UHFFFAOYSA-N 1 0 445.003 3.886 40 0 IHABRO OC[C@@H]1[C@H](O)[C@@H](c2ccc(Cl)cc2)C[N@@H+]1Cc1ccc(OCC2(O)CCCCC2)cc1 ZINC000585291781 557229272 /nfs/dbraw/zinc/22/92/72/557229272.db2.gz CPZVIPJFOFPFMH-WXFUMESZSA-N 1 0 445.987 3.735 40 0 IHABRO CC[NH+](CC)CCNc1nc(-c2ccncc2)nc2c1CN(Cc1ccc(OC)cc1)CC2 ZINC000057743679 557258272 /nfs/dbraw/zinc/25/82/72/557258272.db2.gz VDUGCBPKWZPQIU-UHFFFAOYSA-N 1 0 446.599 3.859 40 0 IHABRO COc1ccccc1[C@H](c1nnnn1CCc1ccccc1)N1CC[NH+](C2CCCC2)CC1 ZINC000022929928 557274270 /nfs/dbraw/zinc/27/42/70/557274270.db2.gz NNSGPIQMVXEMJN-RUZDIDTESA-N 1 0 446.599 3.574 40 0 IHABRO C[NH+](C)CCCN1C(=S)N[C@@H](c2ccccn2)[C@@H]1c1cc(Br)cs1 ZINC000223211771 557446385 /nfs/dbraw/zinc/44/63/85/557446385.db2.gz WELISPTVCSGYQY-HOTGVXAUSA-N 1 0 425.421 3.830 40 0 IHABRO Cc1cc([C@@H]2[C@@H](c3ccccn3)NC(=S)N2CCC[NH+](C)C)c(C)n1Cc1cccnc1 ZINC000223214413 557446984 /nfs/dbraw/zinc/44/69/84/557446984.db2.gz KSJOLIBERDZLRV-DNQXCXABSA-N 1 0 448.640 3.867 40 0 IHABRO Cc1cc([C@@H]2[C@@H](c3ccccn3)NC(=S)N2CCC[NH+](C)C)c(C)n1Cc1ccncc1 ZINC000223214661 557447024 /nfs/dbraw/zinc/44/70/24/557447024.db2.gz UZIGNWICPOVFEI-DNQXCXABSA-N 1 0 448.640 3.867 40 0 IHABRO CC(=O)N[C@H](C)c1ccc([C@H](O)C[NH+]2CCC3(CC2)C[C@@H](O)c2cc(C)ccc2O3)cc1 ZINC000019219242 557497879 /nfs/dbraw/zinc/49/78/79/557497879.db2.gz MERJWJWNRNHRHK-DQMJNTIXSA-N 1 0 438.568 3.576 40 0 IHABRO COc1ncc([C@]2(O)CCC[C@H]3C[N@H+](Cc4ccccc4C(F)(F)F)C[C@@H]32)c(OC)n1 ZINC000019594839 557506613 /nfs/dbraw/zinc/50/66/13/557506613.db2.gz XSBMWMRBOQHPKG-UQASEVPWSA-N 1 0 437.462 3.632 40 0 IHABRO C[NH+]1CCN(c2ccc(NC(=S)NCC3(c4ccc(F)cc4)CCCC3)cn2)CC1 ZINC000223983976 557539228 /nfs/dbraw/zinc/53/92/28/557539228.db2.gz LKPMZOVWOQNEIT-UHFFFAOYSA-N 1 0 427.593 3.771 40 0 IHABRO C[C@@H]1C[C@H](C)C[N@@H+](CCCNC(=O)c2ccc(N(C)S(=O)(=O)c3ccccc3)cc2)C1 ZINC000224180085 557571712 /nfs/dbraw/zinc/57/17/12/557571712.db2.gz DJYNSFDGMLDMIN-BGYRXZFFSA-N 1 0 443.613 3.610 40 0 IHABRO C[C@@H]1C[C@H](C)C[N@@H+](CCCNC(=O)c2ccc(N(C)S(=O)(=O)c3cccs3)cc2)C1 ZINC000224185817 557572492 /nfs/dbraw/zinc/57/24/92/557572492.db2.gz WXBJQYCMVUZKJF-HDICACEKSA-N 1 0 449.642 3.671 40 0 IHABRO Cc1ccc(C(=O)NCCC[NH+]2CCCCCC2)cc1N(C)S(=O)(=O)c1ccccc1 ZINC000224296649 557586872 /nfs/dbraw/zinc/58/68/72/557586872.db2.gz FUUJNOYZGIRKFO-UHFFFAOYSA-N 1 0 443.613 3.816 40 0 IHABRO Cc1ccc(S(=O)(=O)N(C)c2cc(C(=O)NCCC[NH+]3CCCCC3)ccc2C)cc1 ZINC000224310495 557589154 /nfs/dbraw/zinc/58/91/54/557589154.db2.gz NTDJBWWJAVMNOB-UHFFFAOYSA-N 1 0 443.613 3.734 40 0 IHABRO CC(C)n1c2ccc(S(=O)(=O)NCc3ccc(C[NH+]4CCCC4)cc3)cc2sc1=O ZINC000224520757 557616038 /nfs/dbraw/zinc/61/60/38/557616038.db2.gz IOCUFADFFPUPBV-UHFFFAOYSA-N 1 0 445.610 3.718 40 0 IHABRO COC(=O)c1cc(S(=O)(=O)NCc2ccc(C[NH+]3CCCCC3)cc2)ccc1Cl ZINC000224535847 557617952 /nfs/dbraw/zinc/61/79/52/557617952.db2.gz YOTHNOXRBHTMJA-UHFFFAOYSA-N 1 0 436.961 3.591 40 0 IHABRO CCOC(=O)[C@@H]1C[C@H]2C(Cl)=C[C@@]13[C@H]1Cc4ccc(OC)c5c4[C@@]3(CC[N@@H+]1C)[C@]2(C)O5 ZINC000253505128 560037612 /nfs/dbraw/zinc/03/76/12/560037612.db2.gz QFJCSTJNJZNCPB-GUPBOFLPSA-N 1 0 429.944 3.666 40 0 biogenic,in-vitro IHABRO CCOC(=O)[C@H]1C[C@H]2C(Cl)=C[C@@]13[C@H]1Cc4ccc(OC)c5c4[C@@]3(CC[N@@H+]1C)[C@@]2(C)O5 ZINC000253505137 560037681 /nfs/dbraw/zinc/03/76/81/560037681.db2.gz QFJCSTJNJZNCPB-VLXRVRKGSA-N 1 0 429.944 3.666 40 0 biogenic,in-vitro IHABRO CN1CCN(C(=O)C[C@@H]2CC[NH2+]C[C@@H]2Cc2cc(-c3ccc(C(C)(C)C)cc3)on2)CC1 ZINC000015673737 560230751 /nfs/dbraw/zinc/23/07/51/560230751.db2.gz SMXKTZQYJBEJJI-SFTDATJTSA-N 1 0 438.616 3.571 40 0 biogenic,in-vitro IHABRO C[N@H+](Cc1ccccc1)[C@@H]1[C@@H](O)[C@H](Oc2ccc(F)cc2)C[C@H]1NC(=O)OC(C)(C)C ZINC000585262268 568616437 /nfs/dbraw/zinc/61/64/37/568616437.db2.gz JTFRAFZUYGJAQU-CZYKHXBRSA-N 1 0 430.520 3.732 40 0 IHABRO CC(C)(C)[C@H]1CC[C@](O)(C[N@@H+]2CCOC[C@](O)(COc3ccc(Cl)cc3)C2)CC1 ZINC000585288250 568619319 /nfs/dbraw/zinc/61/93/19/568619319.db2.gz ZLRCHCBQDRLFJJ-NMNUPHIUSA-N 1 0 425.997 3.750 40 0 IHABRO COc1ccc2[nH]cc(/C=C(/NC(=O)c3ccccc3)C(=O)NCC[NH+]3CCCCC3)c2c1 ZINC000254750242 568644861 /nfs/dbraw/zinc/64/48/61/568644861.db2.gz JKAGQBHRBFDLSG-LFVJCYFKSA-N 1 0 446.551 3.550 40 0 IHABRO CC(C)(C)C(=O)NC[C@@](O)(c1ccccn1)[C@H]1CCC[N@H+](Cc2ccc(F)c(F)c2)C1 ZINC000257201418 568665772 /nfs/dbraw/zinc/66/57/72/568665772.db2.gz AHQLHOFDFITKKU-UUOWRZLLSA-N 1 0 431.527 3.622 40 0 IHABRO CCn1cc(-c2cc(C(=O)N3[C@@H]4CCC[C@@H]5[NH2+][C@@H](C[C@@]54C)[C@@H]3Cc3ccccc3)on2)cn1 ZINC000257221838 568675268 /nfs/dbraw/zinc/67/52/68/568675268.db2.gz DQSMEWQFHPCWFP-XYYTWLRXSA-N 1 0 445.567 3.914 40 0 IHABRO COc1ccc2c(c1)c(CN1CCO[C@@H](c3cccc(-c4cnc(N)nc4)n3)C1)c(C)n2C ZINC000257238342 568683250 /nfs/dbraw/zinc/68/32/50/568683250.db2.gz HKNIKTOOGVXGLP-XMMPIXPASA-N 1 0 444.539 3.503 40 0 IHABRO Cc1cc(Nc2ncccc2C)cc([C@H]2CN(C(=O)C3CC[NH+](C(C)C)CC3)CCO2)n1 ZINC000257239870 568683798 /nfs/dbraw/zinc/68/37/98/568683798.db2.gz HRDUATRNIUQJSE-HSZRJFAPSA-N 1 0 437.588 3.857 40 0 IHABRO COc1ccc(Nc2cc(C)[nH+]c([C@@H]3CCN(S(=O)(=O)c4c(C)n[nH]c4C)C3)c2)cc1 ZINC000257265303 568695660 /nfs/dbraw/zinc/69/56/60/568695660.db2.gz LYCLMTJOWAHYAI-QGZVFWFLSA-N 1 0 441.557 3.660 40 0 IHABRO Cc1cc(Nc2ccc(F)cn2)cc(C2CCN(CC(=O)Nc3nccs3)CC2)[nH+]1 ZINC000257282532 568703306 /nfs/dbraw/zinc/70/33/06/568703306.db2.gz OUDGNFQGRMVRHJ-UHFFFAOYSA-N 1 0 426.521 3.942 40 0 IHABRO C[C@]12C[C@@H](c3ccccc3)N(CC(=O)Nc3ccc4[nH]c(=O)[nH]c4c3)[C@H]1CCCCC[NH2+]2 ZINC000257282411 568703446 /nfs/dbraw/zinc/70/34/46/568703446.db2.gz OTQVWNBKTMHLCI-HWBMXIPRSA-N 1 0 433.556 3.533 40 0 IHABRO O=C(CN1CC[C@@]2(CCC[N@@H+]2Cc2ccccc2)[C@@H](O)C1)Nc1ccc2c(c1)CCCC2 ZINC000257305363 568713791 /nfs/dbraw/zinc/71/37/91/568713791.db2.gz SPQNEMVJOQMEDT-BDYUSTAISA-N 1 0 433.596 3.605 40 0 IHABRO COc1ccc2c(c1)[C@H]1OCC3(CCN(C(=O)C4CC[NH+](C)CC4)CC3)C[C@@H]1C(C)(C)O2 ZINC000257305609 568713821 /nfs/dbraw/zinc/71/38/21/568713821.db2.gz SQTJJVHXKAQUGS-JTHBVZDNSA-N 1 0 442.600 3.894 40 0 IHABRO CCN1CC[N@H+](Cc2cccnc2NC)C[C@H](Cc2ccccc2-c2cccnc2)C1=O ZINC000257319903 568719960 /nfs/dbraw/zinc/71/99/60/568719960.db2.gz VUNWVEAYTFLILE-QHCPKHFHSA-N 1 0 429.568 3.708 40 0 IHABRO Cc1ccc(C[N@@H+]2C[C@@H](c3cccnc3)[C@]3(C2)OCCN(Cc2ccccc2)C3=O)s1 ZINC000306123356 568762541 /nfs/dbraw/zinc/76/25/41/568762541.db2.gz AKWSGNDEJDIKAF-ZCYQVOJMSA-N 1 0 433.577 3.849 40 0 IHABRO COc1cccc(C[N@@H+]2C[C@@H](c3cccnc3)[C@]3(C2)OCCN(Cc2ccsc2)C3=O)c1 ZINC000306123587 568762831 /nfs/dbraw/zinc/76/28/31/568762831.db2.gz AQXFDUSELITRMN-ZCYQVOJMSA-N 1 0 449.576 3.549 40 0 IHABRO O=C1N(Cc2ccncc2)CCO[C@]12C[N@H+](Cc1ccc(Cl)cc1)C[C@H]2c1cccnc1 ZINC000306126183 568764183 /nfs/dbraw/zinc/76/41/83/568764183.db2.gz DOYWLJZAPUBVST-ZCYQVOJMSA-N 1 0 448.954 3.527 40 0 IHABRO O=C(c1ccoc1)N1CCC2(CC1)Oc1ccccc1-c1c2cnn1CC[NH+]1CCCC1 ZINC000306132139 568767174 /nfs/dbraw/zinc/76/71/74/568767174.db2.gz KZYMUHNULIBKID-UHFFFAOYSA-N 1 0 432.524 3.763 40 0 IHABRO COc1ccc(C[N@@H+]2C[C@H](c3cccnc3)[C@]3(C2)OCCN(Cc2ccsc2)C3=O)cc1 ZINC000306134050 568768256 /nfs/dbraw/zinc/76/82/56/568768256.db2.gz NCOCXCUXDLXISR-NOZRDPDXSA-N 1 0 449.576 3.549 40 0 IHABRO O=C(Nc1cccc(F)c1)c1nnc2n1C[C@@H]1C[N@@H+](Cc3cccc(Cl)c3)C[C@@H]1C2 ZINC000306137095 568769935 /nfs/dbraw/zinc/76/99/35/568769935.db2.gz QLKXLSXDFOISQZ-HOTGVXAUSA-N 1 0 425.895 3.627 40 0 IHABRO CC(C)NC(=O)c1nnc2n1C[C@@H]1[N@@H+](Cc3ccsc3)CC[C@]1(c1ccccc1)CC2 ZINC000306139475 568771286 /nfs/dbraw/zinc/77/12/86/568771286.db2.gz SYFGYOLRUYMCCE-RDPSFJRHSA-N 1 0 435.597 3.637 40 0 IHABRO CC(C)n1nccc1[C@@H]1C[N@H+](Cc2ccccn2)C[C@]12CCCN(Cc1ccncc1)C2=O ZINC000306145101 568774116 /nfs/dbraw/zinc/77/41/16/568774116.db2.gz ZYCAWDWRLRIXQE-JYFHCDHNSA-N 1 0 444.583 3.662 40 0 IHABRO C[NH+](C)CCNc1nc(Nc2ccc(C(F)(F)F)cc2Cl)cc(-c2cccnc2)n1 ZINC000329006269 568809055 /nfs/dbraw/zinc/80/90/55/568809055.db2.gz LBRCIWRQCGOSMW-UHFFFAOYSA-N 1 0 436.869 3.772 40 0 IHABRO C[NH+](C)CCCNc1nc(NCc2ccc(Br)cc2)cc(-c2ccccc2)n1 ZINC000329066315 568811004 /nfs/dbraw/zinc/81/10/04/568811004.db2.gz XZSQMRBZFQNIPF-UHFFFAOYSA-N 1 0 440.389 3.726 40 0 IHABRO C[NH+](C)CCNc1nc(NCCc2ccccc2)cc(-c2cccc(OC(F)(F)F)c2)n1 ZINC000329071620 568811113 /nfs/dbraw/zinc/81/11/13/568811113.db2.gz ZRSSZXLOGHFXOK-UHFFFAOYSA-N 1 0 445.489 3.514 40 0 IHABRO COc1ccccc1C(=O)N1CCC([C@@H]2C[C@H](C(=O)Nc3ccc(F)cc3)C[N@@H+]2C)CC1 ZINC000019587599 569227261 /nfs/dbraw/zinc/22/72/61/569227261.db2.gz QBFQERIOPRLFFW-AVRDEDQJSA-N 1 0 439.531 3.646 40 0 IHABRO Cn1cc2c(n1)[C@H](C(=O)NCCc1c[nH]c3ccc(F)cc13)C[N@@H+](CCc1ccccc1)C2 ZINC000019701268 569231379 /nfs/dbraw/zinc/23/13/79/569231379.db2.gz LHQSENHJJMFPDB-HSZRJFAPSA-N 1 0 445.542 3.541 40 0 IHABRO COCCNC(=O)c1sc2ncccc2c1[C@H]1CC[N@H+](Cc2c[nH]nc2C(C)(C)C)C1 ZINC000019702595 569232195 /nfs/dbraw/zinc/23/21/95/569232195.db2.gz XNPJACGKGKUOBI-HNNXBMFYSA-N 1 0 441.601 3.683 40 0 IHABRO CCOc1ccc2oc(C)c(C(=O)N(C)Cc3cc(NC)nc([C@H]4CCC[NH2+]C4)n3)c2c1 ZINC000019709704 569234701 /nfs/dbraw/zinc/23/47/01/569234701.db2.gz OQUCPECWTUSOSF-INIZCTEOSA-N 1 0 437.544 3.711 40 0 IHABRO Cc1ncc(C[NH+]2CCC(c3ncc(C(=O)NCc4ccc(F)cc4)c(C)n3)CC2)s1 ZINC000019766574 569239469 /nfs/dbraw/zinc/23/94/69/569239469.db2.gz PGLYRBLQNDFHIP-UHFFFAOYSA-N 1 0 439.560 3.999 40 0 IHABRO CNc1nc([C@@H]2CCC[NH2+]C2)nc2c1CCN(C(=O)c1ccccc1-c1ccccc1)C2 ZINC000019708850 569327566 /nfs/dbraw/zinc/32/75/66/569327566.db2.gz JTJIMYABMGDPKA-LJQANCHMSA-N 1 0 427.552 3.851 40 0 IHABRO CC(C)CNC(=S)NC[C@H]1C[C@@H]2CC[N@@H+]1C[C@@H]2c1cc(-c2ccc(F)cc2)nn1C ZINC000008635449 291365290 /nfs/dbraw/zinc/36/52/90/291365290.db2.gz MXNKGBWAKUHJDX-SXLOBPIMSA-N 1 0 429.609 3.524 40 0 biogenic,in-vitro IHABRO COc1ccc(C[NH+]2CCC(O)(c3csc(CN(C)Cc4cccnc4)n3)CC2)cc1 ZINC000225475496 291371063 /nfs/dbraw/zinc/37/10/63/291371063.db2.gz XDALPPGDKVHTFP-UHFFFAOYSA-N 1 0 438.597 3.662 40 0 biogenic,in-vitro IHABRO COc1ccc(NC(=O)NC[C@@H]2C=C(C)[C@H](CC(=O)NCC[NH+](C)C)C[C@H]2C(C)C)cc1 ZINC000030880318 291371437 /nfs/dbraw/zinc/37/14/37/291371437.db2.gz CNKHPPDUHIPBLK-JTAQYXEDSA-N 1 0 444.620 3.739 40 0 biogenic,in-vitro IHABRO CCOc1cc(C[NH2+]CCCSc2nnnn2-c2ccccc2)cc(Cl)c1OC ZINC000022109053 520714777 /nfs/dbraw/zinc/71/47/77/520714777.db2.gz LYYWZVPYEPJMHV-UHFFFAOYSA-N 1 0 433.965 3.995 40 0 IHABRO COC(=O)c1cc(OC)c(OC)cc1NC(=O)c1ccc(C[NH+]2CCC(C)CC2)cc1 ZINC000020489322 521900313 /nfs/dbraw/zinc/90/03/13/521900313.db2.gz MEHRDSULEDLDMM-UHFFFAOYSA-N 1 0 426.513 3.975 40 0 IHABRO O=C(C[N@H+]1CCC[C@@H](c2cccc(-c3cccc(C(F)(F)F)c3)n2)C1)N1CCOCC1 ZINC000072348726 526750789 /nfs/dbraw/zinc/75/07/89/526750789.db2.gz WGFZRAAQSXMCGY-GOSISDBHSA-N 1 0 433.474 3.806 40 0 IHABRO O=C(C[N@@H+]1CC[C@H]2CCCC[C@@H]2C1)N1C[C@@H](c2ccc(F)cc2)[C@H](c2csnn2)C1 ZINC000012182846 526809319 /nfs/dbraw/zinc/80/93/19/526809319.db2.gz YUFIVQLRNWVUCL-FRTACKCFSA-N 1 0 428.577 3.899 40 0 IHABRO Cn1cc(C[N@@H+]2CCC[C@H]2c2nc(-c3ccc(N4CCOCC4)nc3)no2)c2ccccc21 ZINC000035425322 527201251 /nfs/dbraw/zinc/20/12/51/527201251.db2.gz ONKDUSCMAMPRJW-QFIPXVFZSA-N 1 0 444.539 3.797 40 0 biogenic,in-vitro IHABRO C[C@@H]([NH2+]Cc1cc(Br)c(OCC(N)=O)c(Br)c1)c1ccccc1 ZINC000036612929 556511360 /nfs/dbraw/zinc/51/13/60/556511360.db2.gz GRQAHBWYRPAKGG-LLVKDONJSA-N 1 0 442.151 3.927 40 0 IHABRO COCCCNC(=O)c1ccccc1NC(=O)[C@@H]1CCC[N@H+](Cc2ccccc2Cl)C1 ZINC000030941874 556516182 /nfs/dbraw/zinc/51/61/82/556516182.db2.gz SOMMHUZHFLFPDV-LJQANCHMSA-N 1 0 443.975 3.957 40 0 IHABRO O=C(NCc1cccc(CN2CCOCC2)c1)C1CC[NH+](Cc2cccc(Cl)c2)CC1 ZINC000038831289 556621691 /nfs/dbraw/zinc/62/16/91/556621691.db2.gz RMGONQXPAVSUMQ-UHFFFAOYSA-N 1 0 442.003 3.701 40 0 IHABRO CCOC(=O)c1ccc(N2CC[NH+](CC)CC2)c(NC(=O)Cc2ccc(Cl)cc2)c1 ZINC000016681608 556624183 /nfs/dbraw/zinc/62/41/83/556624183.db2.gz UZNOAKHXQFUAJL-UHFFFAOYSA-N 1 0 429.948 3.840 40 0 IHABRO CC1CC[NH+](Cc2ccc(C(=O)Nc3ccc(S(=O)(=O)N4CCCC4)cc3)cc2)CC1 ZINC000044844228 556669123 /nfs/dbraw/zinc/66/91/23/556669123.db2.gz GWEWTQVAFRJNAI-UHFFFAOYSA-N 1 0 441.597 3.955 40 0 IHABRO C[C@H](NC(=O)[C@@H]1CCC[N@H+](Cc2ccccc2Cl)C1)c1ccc(S(C)(=O)=O)cc1 ZINC000044857069 556672870 /nfs/dbraw/zinc/67/28/70/556672870.db2.gz ZCLAYDYXWMPHNT-QFBILLFUSA-N 1 0 434.989 3.833 40 0 IHABRO CC(=O)N1CCc2c(nc([C@@H]3CCC[N@H+](Cc4ccc(F)cc4)C3)nc2-c2ccncc2)C1 ZINC000019019162 556693093 /nfs/dbraw/zinc/69/30/93/556693093.db2.gz MZLCUPGLGZXOMN-OAQYLSRUSA-N 1 0 445.542 3.962 40 0 IHABRO COc1ccc([C@H]2CN(C(=O)C3(Cc4ccc(F)cc4)CC[NH+](C)CC3)CCN2C)cc1 ZINC000257322294 556704588 /nfs/dbraw/zinc/70/45/88/556704588.db2.gz WFJFXEGAIHNJSQ-XMMPIXPASA-N 1 0 439.575 3.604 40 0 IHABRO Cc1ccc(Cl)c(OC[C@@]2(O)CCC[N@H+](CC(=O)NCc3ccc(F)cc3)CC2)c1 ZINC000257328421 556705681 /nfs/dbraw/zinc/70/56/81/556705681.db2.gz XFOQFUPLKGXDMN-HSZRJFAPSA-N 1 0 434.939 3.700 40 0 IHABRO Cc1ccc(CC(=O)N2CCC[C@H]2c2nc3c(c(=O)[nH]2)C[N@H+](C2CCC(C)CC2)CC3)cc1 ZINC000019209595 556708478 /nfs/dbraw/zinc/70/84/78/556708478.db2.gz DUMZLSQGVWZUHX-HQOBLLPJSA-N 1 0 448.611 3.921 40 0 IHABRO COc1ccc(OC[C@@H](O)C[N@H+](C)Cc2ccc(OCc3c(C)noc3C)cc2)cc1 ZINC000257239509 556710403 /nfs/dbraw/zinc/71/04/03/556710403.db2.gz HPQROAGSTVFLKF-FQEVSTJZSA-N 1 0 426.513 3.751 40 0 IHABRO Cc1nc2cc(NC(=O)C[N@@H+]3[C@H](Cc4ccccc4)C[C@]4(C)NC(=O)CCC[C@H]34)ccc2[nH]1 ZINC000257240682 556710423 /nfs/dbraw/zinc/71/04/23/556710423.db2.gz HUQPJFXQEQHFGA-SEIBCYHCSA-N 1 0 445.567 3.554 40 0 IHABRO Cc1c2cc(C)ccc2oc1C(=O)N1CCC[C@H]1c1nc2c(c(=O)[nH]1)CC[N@@H+](C(C)C)C2 ZINC000019220392 556715116 /nfs/dbraw/zinc/71/51/16/556715116.db2.gz OUWWXDZVPLXEGN-FQEVSTJZSA-N 1 0 434.540 3.877 40 0 IHABRO COCCOc1cc(C[N@H+](C)C[C@H](O)Cn2c(C)c(C)c3ccccc32)ccc1OC ZINC000257297273 556717066 /nfs/dbraw/zinc/71/70/66/556717066.db2.gz RGOISZMBASPTDA-NRFANRHFSA-N 1 0 426.557 3.785 40 0 IHABRO COc1ccc(NC(=S)N(CC[NH+](C)C)Cc2cc3cc(C)cc(C)c3[nH]c2=O)cc1 ZINC000000880636 556732592 /nfs/dbraw/zinc/73/25/92/556732592.db2.gz BHSPQEQRWQEDEC-UHFFFAOYSA-N 1 0 438.597 3.914 40 0 IHABRO O=C(c1ccc(F)cc1)N1CCCC[C@H]1c1nc2c(c(=O)[nH]1)C[N@@H+](C1CCCCC1)CC2 ZINC000019332047 556737084 /nfs/dbraw/zinc/73/70/84/556737084.db2.gz ZYNWWGHOUGCCPE-QFIPXVFZSA-N 1 0 438.547 3.967 40 0 IHABRO O=C(Cc1ccc(F)cc1)N1CCCC[C@@H]1c1nc2c(c(=O)[nH]1)CC[N@@H+](C1CCCC1)C2 ZINC000019333339 556737954 /nfs/dbraw/zinc/73/79/54/556737954.db2.gz PZAWRDIHDHJBMD-JOCHJYFZSA-N 1 0 438.547 3.918 40 0 IHABRO OCCn1cc(-c2ccnc(N3CCCC3)n2)c([C@H]2CCC[N@H+](CC3CCCCC3)C2)n1 ZINC000019404138 556754568 /nfs/dbraw/zinc/75/45/68/556754568.db2.gz ZKWZRPAWMWHLJO-NRFANRHFSA-N 1 0 438.620 3.692 40 0 IHABRO CC1CCC([N@@H+]2CCc3nc([C@H]4CCCN(C(=O)c5ccncc5)C4)[nH]c(=O)c3C2)CC1 ZINC000019495968 556768602 /nfs/dbraw/zinc/76/86/02/556768602.db2.gz KOKZUSBRQHRGKO-SYYJFZTOSA-N 1 0 435.572 3.534 40 0 IHABRO CCNC(=O)[C@@]1(Cc2ccc(-c3ccccc3)cc2)CC[N@H+](Cc2c(C)nn(C)c2OC)C1 ZINC000019529126 556790563 /nfs/dbraw/zinc/79/05/63/556790563.db2.gz PIVAYBHTRIEVOW-HHHXNRCGSA-N 1 0 446.595 3.975 40 0 IHABRO CCOc1ncc(C2(O)CC[NH+](Cc3ccc(C(F)(F)F)cc3)CC2)c(OCC)n1 ZINC000019531725 556792317 /nfs/dbraw/zinc/79/23/17/556792317.db2.gz IDMUQTJMINLRGJ-UHFFFAOYSA-N 1 0 425.451 3.776 40 0 IHABRO COc1ccc(NC(=O)C[NH+]2CCC(n3nnc4cc(C(F)(F)F)ccc43)CC2)cc1 ZINC000001380597 556796981 /nfs/dbraw/zinc/79/69/81/556796981.db2.gz RXXKMLPIUNUVRP-UHFFFAOYSA-N 1 0 433.434 3.734 40 0 IHABRO COc1ccc(C[N@@H+]2CCc3nc([C@H]4CCCN4C(=O)C4CCCC4)[nH]c(=O)c3C2)cc1 ZINC000019555511 556798334 /nfs/dbraw/zinc/79/83/34/556798334.db2.gz UOQXCHZXAPPFDN-JOCHJYFZSA-N 1 0 436.556 3.603 40 0 IHABRO COc1ccc2c(c1)OC1(CC[NH+](C[C@@H](O)c3c(C)n(C)c4ccccc43)CC1)C[C@H]2O ZINC000019581802 556819821 /nfs/dbraw/zinc/81/98/21/556819821.db2.gz VGIPPHQKHBQJPV-DHIUTWEWSA-N 1 0 436.552 3.879 40 0 IHABRO COCc1ccc(OC)c(C[N@@H+]2CC[C@@](Cc3cccc(-c4ccncc4)c3)(C(N)=O)C2)c1 ZINC000019594330 556830009 /nfs/dbraw/zinc/83/00/09/556830009.db2.gz QHKUTXKSAMAOTR-MHZLTWQESA-N 1 0 445.563 3.824 40 0 IHABRO Cc1ccc2cc(CN(Cc3ccccc3)C(=S)NCCC[NH+](C)C)c(=O)[nH]c2c1C ZINC000006410247 556835426 /nfs/dbraw/zinc/83/54/26/556835426.db2.gz DADYFCFYLQXXIL-UHFFFAOYSA-N 1 0 436.625 3.973 40 0 IHABRO Cn1cnc2ccc(NC(=O)c3ccc([C@@H]4CCC[N@H+](Cc5ccccn5)C4)nc3)cc21 ZINC000019706074 556863867 /nfs/dbraw/zinc/86/38/67/556863867.db2.gz TYQQYBGBWATDIK-LJQANCHMSA-N 1 0 426.524 3.995 40 0 IHABRO Cc1ccc(C2(C(=O)N(C)Cc3nc([C@H]4CCC[NH2+]C4)cc(N(C)C)n3)CCCC2)cc1 ZINC000019709989 556871918 /nfs/dbraw/zinc/87/19/18/556871918.db2.gz NSPYJBZOZIEXOO-FQEVSTJZSA-N 1 0 435.616 3.788 40 0 IHABRO CC1CCN(C(=O)C[NH+]2CCC([C@H]3CCCCN(Cc4ccccc4)C3=O)CC2)CC1 ZINC000019744102 556889644 /nfs/dbraw/zinc/88/96/44/556889644.db2.gz GSILLYAARSPCDW-XMMPIXPASA-N 1 0 425.617 3.786 40 0 IHABRO CCN(CC)C(=O)C[N@@H+]1CC[C@@H](c2cc(C(=O)Nc3nccs3)c3ccccc3n2)C1 ZINC000019760939 556904374 /nfs/dbraw/zinc/90/43/74/556904374.db2.gz CTSYUYCHWXWPMJ-MRXNPFEDSA-N 1 0 437.569 3.601 40 0 IHABRO Cc1nc(C2=CC[N@H+](C[C@@H](O)c3ccc4ccccc4c3)CC2)nc(N2CCOCC2)c1C ZINC000072339519 556911642 /nfs/dbraw/zinc/91/16/42/556911642.db2.gz PYVWDAJBPIPGFO-RUZDIDTESA-N 1 0 444.579 3.906 40 0 IHABRO CC(C)C(=O)N1CCCC[C@H]1c1nnc(C2CC[NH+](Cc3cccnc3N(C)C)CC2)o1 ZINC000072344934 556916107 /nfs/dbraw/zinc/91/61/07/556916107.db2.gz VBHWZOLFZBNCFX-FQEVSTJZSA-N 1 0 440.592 3.620 40 0 IHABRO Nc1ncc(-c2ccc(C(F)(F)F)cc2)c([C@H]2CCC[N@H+](CC(=O)N3CCCC3)C2)n1 ZINC000072345931 556917287 /nfs/dbraw/zinc/91/72/87/556917287.db2.gz WOHPJAVYOAOQMW-INIZCTEOSA-N 1 0 433.478 3.546 40 0 IHABRO Cc1ccccc1/C=[N+]1\NC(=O)[C@H](NC(=O)c2ccc(F)cc2)[C@@H]1c1ccc(Cl)cc1 ZINC000409060334 556937274 /nfs/dbraw/zinc/93/72/74/556937274.db2.gz PZJUTESUPJNIFR-VTPLCQIWSA-O 1 0 436.894 3.804 40 0 IHABRO CN(C)c1ncc(C[N@@H+]2CC[C@H](c3cc(CCOc4ccc(Cl)cc4)n[nH]3)C2)cn1 ZINC000072371487 556939173 /nfs/dbraw/zinc/93/91/73/556939173.db2.gz QLIBHXVORAXFIP-KRWDZBQOSA-N 1 0 426.952 3.530 40 0 IHABRO Cc1ccc(C(=O)N[C@@H]2C(=O)N/[N+](=C\c3ccc(F)cc3)[C@H]2c2ccc(Cl)cc2)cc1 ZINC000409062164 556939916 /nfs/dbraw/zinc/93/99/16/556939916.db2.gz OVSWFDDZCNFDSA-GWLUTCJNSA-O 1 0 436.894 3.804 40 0 IHABRO Cc1ccc([C@H]2[C@@H](NC(=O)c3ccc(F)cc3)C(=O)N/[N+]2=C\c2ccccc2Cl)cc1 ZINC000409064285 556940956 /nfs/dbraw/zinc/94/09/56/556940956.db2.gz BWZKPZVPKAROPR-VTPLCQIWSA-O 1 0 436.894 3.804 40 0 IHABRO Cc1ccc(/C=[N+]2\NC(=O)[C@H](NC(=O)c3cccc(C)c3)[C@@H]2c2ccc(Cl)cc2)cc1 ZINC000409064256 556940980 /nfs/dbraw/zinc/94/09/80/556940980.db2.gz BUULJJIFMJFRJN-WSBKAMHLSA-O 1 0 432.931 3.973 40 0 IHABRO COc1ccc([C@H]2[C@@H](NC(=O)c3ccc(Cl)cc3)C(=O)N/[N+]2=C\c2ccccc2C)cc1 ZINC000409061142 556943087 /nfs/dbraw/zinc/94/30/87/556943087.db2.gz WAWGTWMWIKCTCV-WSBKAMHLSA-O 1 0 448.930 3.673 40 0 IHABRO Cc1ccc([C@H](CNc2cc(-c3ccnc(N4CCOCC4)c3)nc(C)n2)[NH+](C)C)cc1 ZINC000072373251 556945830 /nfs/dbraw/zinc/94/58/30/556945830.db2.gz LUULUBRAQFBKLG-QHCPKHFHSA-N 1 0 432.572 3.707 40 0 IHABRO C[NH+](C)CCOc1ccccc1C(=O)N1CCC[C@@H]1c1cccc(Nc2cnccn2)n1 ZINC000072375581 556951883 /nfs/dbraw/zinc/95/18/83/556951883.db2.gz MBADWGJNPQHZAI-HXUWFJFHSA-N 1 0 432.528 3.533 40 0 IHABRO CNC(=O)[C@]1(Cc2ccc(-c3ccccc3)cc2)CCC[N@H+](Cc2c(C)nn(C)c2OC)C1 ZINC000072391309 556961727 /nfs/dbraw/zinc/96/17/27/556961727.db2.gz GLOGUGHLVIQDRN-MHZLTWQESA-N 1 0 446.595 3.975 40 0 IHABRO O=C(NCCC[NH+]1CCCCC1)c1ccc(NS(=O)(=O)c2ccccc2)c(Cl)c1 ZINC000020108552 556984216 /nfs/dbraw/zinc/98/42/16/556984216.db2.gz BUVXKTRZUAWKAQ-UHFFFAOYSA-N 1 0 435.977 3.747 40 0 IHABRO O=C(NC[C@H]1CC[C@H]2CN(C(=O)c3cccnc3)c3ccccc3C[N@H+]12)c1cccs1 ZINC000585110153 557042966 /nfs/dbraw/zinc/04/29/66/557042966.db2.gz PWJFRGLYNLJZFP-UXHICEINSA-N 1 0 432.549 3.567 40 0 IHABRO Cc1ccc([C@H](c2nnnn2Cc2ccc(F)cc2)N2CC[NH+](C3CCCC3)CC2)cc1 ZINC000022929269 557049324 /nfs/dbraw/zinc/04/93/24/557049324.db2.gz GHOBWHARYFVVNU-XMMPIXPASA-N 1 0 434.563 3.819 40 0 IHABRO CCN1CC[C@@]2(C[N@H+](CC(C)C)CC23CCN(C(=O)Nc2ccc(C)cc2)CC3)C1=O ZINC000096062608 557167183 /nfs/dbraw/zinc/16/71/83/557167183.db2.gz MWJZDWZYASSTCR-RUZDIDTESA-N 1 0 426.605 3.819 40 0 IHABRO CCOC(=O)c1ccc(-c2ccc(C[NH2+]CCSc3nnnn3-c3ccccc3)o2)cc1 ZINC000022108091 557177546 /nfs/dbraw/zinc/17/75/46/557177546.db2.gz GOPYWFXHZVDWCX-UHFFFAOYSA-N 1 0 449.536 3.981 40 0 IHABRO COC(=O)c1ccc(-c2ccc(C[NH2+]CCCSc3nnnn3-c3ccccc3)o2)cc1 ZINC000022108438 557177839 /nfs/dbraw/zinc/17/78/39/557177839.db2.gz ZHCLUBKUDBFSSI-UHFFFAOYSA-N 1 0 449.536 3.981 40 0 IHABRO COc1ccc(-c2nc(-c3noc4ccc(C(=O)N5CCC[N@H+](C)CC5)cc43)co2)cc1 ZINC000096154285 557177918 /nfs/dbraw/zinc/17/79/18/557177918.db2.gz IWVKKKKMKIEECJ-UHFFFAOYSA-N 1 0 432.480 3.936 40 0 IHABRO CC(=O)N[C@]12C[N@H+](Cc3cc4ccccc4o3)[C@H](c3ccccc3)[C@H]1CN(C(C)=O)CC2 ZINC000585261344 557194776 /nfs/dbraw/zinc/19/47/76/557194776.db2.gz XRRWPWFZPSIWPX-LGPLSSKUSA-N 1 0 431.536 3.733 40 0 IHABRO C[N@H+](CCc1ccccc1)[C@@H]1[C@@H](O)[C@H](Oc2cccc(F)c2)C[C@H]1NC(=O)OC(C)(C)C ZINC000585261663 557195058 /nfs/dbraw/zinc/19/50/58/557195058.db2.gz NYLMSUUMROBPHR-LUKWVAJMSA-N 1 0 444.547 3.774 40 0 IHABRO Cc1ccccc1N(CC(=O)NCCC[NH+]1CCCCCC1)S(=O)(=O)c1ccccc1 ZINC000010111124 557203821 /nfs/dbraw/zinc/20/38/21/557203821.db2.gz HPEHXOJHSAVMPG-UHFFFAOYSA-N 1 0 443.613 3.573 40 0 IHABRO COc1cccc(OC[C@@H](O)C[N@H+](C)Cc2ccc(OCc3c(C)noc3C)cc2)c1 ZINC000585270336 557214180 /nfs/dbraw/zinc/21/41/80/557214180.db2.gz VDRJZPJLUPXCCB-FQEVSTJZSA-N 1 0 426.513 3.751 40 0 IHABRO CC(=O)NCCCOc1ccc(C[N@@H+]2CCC[C@](O)(COc3ccc(C)cc3)CC2)cc1 ZINC000585280592 557220426 /nfs/dbraw/zinc/22/04/26/557220426.db2.gz QHELXABDACZIGA-AREMUKBSSA-N 1 0 440.584 3.696 40 0 IHABRO CC1CC[NH+](CCCNC(=O)c2ccc(CN(c3ccccc3)S(C)(=O)=O)cc2)CC1 ZINC000010540724 557222237 /nfs/dbraw/zinc/22/22/37/557222237.db2.gz CRYQQXUEJOAOEF-UHFFFAOYSA-N 1 0 443.613 3.505 40 0 IHABRO CC(=O)NC[C@H]1C[C@]2(C)[C@@H](CCCC[C@]2(C)O)[N@@H+]1C[C@@]1(O)CC[C@H](c2ccccc2)CC1 ZINC000585283484 557222882 /nfs/dbraw/zinc/22/28/82/557222882.db2.gz ORUBVUJPGCAXRN-QJCWEMJFSA-N 1 0 442.644 3.986 40 0 IHABRO O=C(c1cc2n(n1)[C@H](C(F)(F)F)C[C@H](c1cccs1)N2)N1CC[N@@H+]2CCC[C@@H]2C1 ZINC000017094415 557226971 /nfs/dbraw/zinc/22/69/71/557226971.db2.gz VLXJAOYICCCTEV-IOASZLSFSA-N 1 0 425.480 3.525 40 0 IHABRO O=C(c1cc2n(n1)[C@@H](C(F)(F)F)C[C@@H](c1cccs1)N2)N1CC[N@@H+]2CCC[C@@H]2C1 ZINC000017094414 557227067 /nfs/dbraw/zinc/22/70/67/557227067.db2.gz VLXJAOYICCCTEV-DVOMOZLQSA-N 1 0 425.480 3.525 40 0 IHABRO Cc1cc(C)nc(Nc2cc(C)[nH+]c([C@H]3CCCN(C(=O)/C=C/c4cnn(C)c4)C3)c2)n1 ZINC000585291940 557230004 /nfs/dbraw/zinc/23/00/04/557230004.db2.gz VVNRDYKZEHJFEW-DUIUGDAFSA-N 1 0 431.544 3.693 40 0 IHABRO OC[C@H]1[C@H](O)C[C@@H]([NH2+]Cc2ccccc2Cl)[C@@H]1Cc1ccnc(-c2ccccc2F)n1 ZINC000604382205 557237057 /nfs/dbraw/zinc/23/70/57/557237057.db2.gz KTDIEEDTMGSALL-DAVBRLECSA-N 1 0 441.934 3.626 40 0 biogenic,in-vitro IHABRO CCn1cc(C(=O)N2CCCC3=C[C@H]4C[C@H](C[N@@H+]5CCCC[C@H]45)[C@H]32)c(=O)c2ccc(C)nc21 ZINC000604403921 557246440 /nfs/dbraw/zinc/24/64/40/557246440.db2.gz DOQURURDRCHPEJ-TYJFDUFHSA-N 1 0 446.595 3.760 40 0 IHABRO COc1ccc([C@H](c2nnnn2Cc2ccccc2)N2CC[NH+](C3CCCCC3)CC2)cc1 ZINC000022929138 557277514 /nfs/dbraw/zinc/27/75/14/557277514.db2.gz BBWRCOBWMOERQI-RUZDIDTESA-N 1 0 446.599 3.770 40 0 IHABRO COc1ccc(-c2noc(CNC(=O)[C@@H]3CCC[N@H+](Cc4ccccc4Cl)C3)n2)cc1 ZINC000222595941 557358199 /nfs/dbraw/zinc/35/81/99/557358199.db2.gz HWHVJJIWYIOPAH-GOSISDBHSA-N 1 0 440.931 3.927 40 0 IHABRO CCCN1C(=S)N[C@H](c2ccccn2)[C@H]1c1cc(C)n(CCC[NH+]2CCOCC2)c1C ZINC000222868948 557396179 /nfs/dbraw/zinc/39/61/79/557396179.db2.gz HJJGRDBMQZTQLF-DHIUTWEWSA-N 1 0 441.645 3.605 40 0 IHABRO C[C@@H]1CC[C@H]2[C@H](C)[C@H]3CC[C@@]4(O)[C@@H]5C[C@@H](O)[C@H]6C[C@@H](O)CC[C@]6(C)[C@H]5C[C@H]4[C@H]3C[N@@H+]2C1 ZINC000105383605 557497233 /nfs/dbraw/zinc/49/72/33/557497233.db2.gz NQGYOUYEGZOZBN-CICSUDLHSA-N 1 0 431.661 3.678 40 0 biogenic IHABRO COc1ncc([C@]2(O)CCC[C@@H]3C[N@H+](Cc4ccc(C(F)(F)F)cc4)C[C@@H]32)c(OC)n1 ZINC000019594829 557506230 /nfs/dbraw/zinc/50/62/30/557506230.db2.gz UOMILIRNOLQPER-FYINFDKHSA-N 1 0 437.462 3.632 40 0 IHABRO Cc1cc(C(=O)NCCC[NH+]2CCCCCC2)ccc1N(C)S(=O)(=O)c1ccccc1 ZINC000224196682 557574088 /nfs/dbraw/zinc/57/40/88/557574088.db2.gz VOEJMXAFQPJEKO-UHFFFAOYSA-N 1 0 443.613 3.816 40 0 IHABRO CCN(c1ccc(C(=O)NCCC[NH+]2CCC(C)CC2)cc1)S(=O)(=O)c1ccccc1 ZINC000224363135 557598025 /nfs/dbraw/zinc/59/80/25/557598025.db2.gz TZYKPUVLUGASEQ-UHFFFAOYSA-N 1 0 443.613 3.754 40 0 IHABRO CCN(Cc1ccc(C(=O)NCCC[NH+]2CCCCC2)cc1)S(=O)(=O)c1ccccc1 ZINC000224449434 557607432 /nfs/dbraw/zinc/60/74/32/557607432.db2.gz TVTRTGYSOOLMAL-UHFFFAOYSA-N 1 0 443.613 3.503 40 0 IHABRO Cc1cccc(C(=O)N/C(=C\c2ccco2)C(=O)NCCC[N@@H+]2CCc3ccccc3C2)c1 ZINC000225698073 557766054 /nfs/dbraw/zinc/76/60/54/557766054.db2.gz RPWLSNPNKRIZHP-BWAHOGKJSA-N 1 0 443.547 3.924 40 0 IHABRO COC(=O)[C@H]1CN(C(=O)[C@@H]2CCC[N@H+](Cc3ccc(Cl)cc3)C2)c2ccccc2O1 ZINC000225904380 557790002 /nfs/dbraw/zinc/79/00/02/557790002.db2.gz IOUMJKRXAIVOLK-DYESRHJHSA-N 1 0 428.916 3.519 40 0 IHABRO Cc1cccc(N2CC[N@@H+](C[C@H]3C(=O)O[C@@H]4CC5=CCC[C@H](C)[C@@]5(C)[C@H](O)[C@@H]43)C[C@@H]2C)c1 ZINC000061997569 557830017 /nfs/dbraw/zinc/83/00/17/557830017.db2.gz XZCQJZYHYNIVDU-MPHDOKNVSA-N 1 0 438.612 3.791 40 0 IHABRO COC(=O)[C@@H]1CN(C(=O)[C@H]2CCC[N@H+](Cc3ccc(Cl)cc3)C2)c2ccccc2O1 ZINC000260825650 557858262 /nfs/dbraw/zinc/85/82/62/557858262.db2.gz IOUMJKRXAIVOLK-UWJYYQICSA-N 1 0 428.916 3.519 40 0 IHABRO O=C(C[C@@H]1CC[NH2+]C[C@@H]1Cc1cc(-c2ccccc2)on1)NCc1ccc2c(c1)OCO2 ZINC000015673458 560230610 /nfs/dbraw/zinc/23/06/10/560230610.db2.gz UEGNGEZSLYUKSW-PMACEKPBSA-N 1 0 433.508 3.545 40 0 biogenic,in-vitro IHABRO COCCOc1cc(C[NH+]2CCC(O)(COc3cccc(Cl)c3)CC2)ccc1OC ZINC000585270684 568617356 /nfs/dbraw/zinc/61/73/56/568617356.db2.gz OSESXCBQNJYOQK-UHFFFAOYSA-N 1 0 435.948 3.780 40 0 IHABRO OC1(COc2ccc(F)cc2)CC[NH+](Cc2cccc(OCCn3cccn3)c2)CC1 ZINC000585274649 568618498 /nfs/dbraw/zinc/61/84/98/568618498.db2.gz XXNKQDTVEKVISN-UHFFFAOYSA-N 1 0 425.504 3.507 40 0 IHABRO Cc1c(S(=O)(=O)N2CCC[C@@H](c3cc(Nc4cccc(F)c4)cc(C)[nH+]3)C2)cnn1C ZINC000257208434 568668862 /nfs/dbraw/zinc/66/88/62/568668862.db2.gz BMDTVFVJJOQKCB-QGZVFWFLSA-N 1 0 443.548 3.883 40 0 IHABRO Cc1noc(C)c1S(=O)(=O)N1CC[C@@H](c2cc(Nc3nc(C)c(C)s3)cc(C)[nH+]2)C1 ZINC000257213178 568671341 /nfs/dbraw/zinc/67/13/41/568671341.db2.gz CGLZRUBEUKSUSJ-MRXNPFEDSA-N 1 0 447.586 3.990 40 0 IHABRO COc1ccc([C@@H]2CN(C(=O)c3ccccc3C[NH+]3CCCCC3)CCN2C(C)=O)cc1 ZINC000257224944 568676506 /nfs/dbraw/zinc/67/65/06/568676506.db2.gz FEBAFKMLCIIXBR-VWLOTQADSA-N 1 0 435.568 3.727 40 0 IHABRO NC(=O)C[C@@]1(COc2cccc(Cl)c2)CN(Cc2ccc(C(F)(F)F)cc2)CCO1 ZINC000257251202 568689027 /nfs/dbraw/zinc/68/90/27/568689027.db2.gz JPVOGJMZGBUODT-FQEVSTJZSA-N 1 0 442.865 3.884 40 0 IHABRO COc1cccc(-c2cnc(N(C)C)nc2[C@H]2CC[N@H+](Cc3cccnc3N(C)C)C2)c1 ZINC000257263178 568694769 /nfs/dbraw/zinc/69/47/69/568694769.db2.gz LOTPGJADZWCHQS-IBGZPJMESA-N 1 0 432.572 3.669 40 0 IHABRO Cc1cc(Nc2cnccn2)cc(C2CCN(C(=O)CN(C)Cc3ccccc3F)CC2)[nH+]1 ZINC000257337268 568727620 /nfs/dbraw/zinc/72/76/20/568727620.db2.gz YSBVBHQJNNSILX-UHFFFAOYSA-N 1 0 448.546 3.901 40 0 IHABRO Cc1ccc(C[N@@H+]2C[C@H](c3cccnc3)[C@@]3(C2)OCCN(Cc2ccccc2)C3=O)s1 ZINC000306123353 568762609 /nfs/dbraw/zinc/76/26/09/568762609.db2.gz AKWSGNDEJDIKAF-ILBGXUMGSA-N 1 0 433.577 3.849 40 0 IHABRO COC(=O)N1Cc2nnc(-c3cccnc3)n2C2(CC[NH+](Cc3cc(C)cc(C)c3)CC2)C1 ZINC000306124967 568763470 /nfs/dbraw/zinc/76/34/70/568763470.db2.gz CDLAQUKKPRBJQW-UHFFFAOYSA-N 1 0 446.555 3.530 40 0 IHABRO Cc1cccc(C[N@@H+]2C[C@H](c3cccnc3)[C@]3(C2)OCCN(Cc2ccccc2)C3=O)c1 ZINC000306128266 568765231 /nfs/dbraw/zinc/76/52/31/568765231.db2.gz GVRFGIBNRRLICG-VPUSJEBWSA-N 1 0 427.548 3.787 40 0 IHABRO CC(C)n1nccc1[C@@H]1C[N@H+](Cc2cccnc2)C[C@]12CCCN(Cc1ccncc1)C2=O ZINC000306130670 568766179 /nfs/dbraw/zinc/76/61/79/568766179.db2.gz JMPRWIZUGXSLMA-JYFHCDHNSA-N 1 0 444.583 3.662 40 0 IHABRO O=C1N(Cc2ccsc2)CCO[C@]12C[N@H+](Cc1cccs1)C[C@H]2c1cccnc1 ZINC000306142187 568772635 /nfs/dbraw/zinc/77/26/35/568772635.db2.gz WSFJZCVPOZAWBT-UNMCSNQZSA-N 1 0 425.579 3.602 40 0 IHABRO C[NH+](C)CCNc1nc(Nc2ccc(Cl)c(C(F)(F)F)c2)cc(-c2ccccn2)n1 ZINC000328983739 568808483 /nfs/dbraw/zinc/80/84/83/568808483.db2.gz HJSGDFOQVKQYNN-UHFFFAOYSA-N 1 0 436.869 3.772 40 0 IHABRO C[NH+](C)CCNc1nc(Nc2cccc(SC(F)(F)F)c2)cc(-c2cccnc2)n1 ZINC000329015327 568809233 /nfs/dbraw/zinc/80/92/33/568809233.db2.gz NAEHSHCFQKZVSK-UHFFFAOYSA-N 1 0 434.491 3.711 40 0 IHABRO COCCC(=O)N[C@@H](c1ccccn1)[C@H]1CCC[N@H+](Cc2ccc(OC(C)C)cc2)C1 ZINC000227308197 569183166 /nfs/dbraw/zinc/18/31/66/569183166.db2.gz HZIKANNGKYALMR-SQJMNOBHSA-N 1 0 425.573 3.975 40 0 IHABRO Cc1nn(CC(=O)Nc2ccc(CC[C@@H]3CC[N@@H+](C)C[C@H]3C)cc2)c(=O)c2ccccc12 ZINC000248145603 569207312 /nfs/dbraw/zinc/20/73/12/569207312.db2.gz RULPXBDYRYYQOF-WIYYLYMNSA-N 1 0 432.568 3.864 40 0 IHABRO C[C@@H]1CC[C@H]2[C@H](C)[C@H]3CC[C@@]4(O)[C@@H]5C[C@@H](O)[C@H]6C[C@@H](O)CC[C@]6(C)[C@H]5C[C@H]4[C@@H]3C[N@@H+]2C1 ZINC000252694631 569210903 /nfs/dbraw/zinc/21/09/03/569210903.db2.gz NQGYOUYEGZOZBN-JBLHMWEASA-N 1 0 431.661 3.678 40 0 biogenic IHABRO CN(c1cccc(NC(=O)C2CC[NH+](Cc3cccc(Cl)c3)CC2)c1)S(C)(=O)=O ZINC000009063320 569219785 /nfs/dbraw/zinc/21/97/85/569219785.db2.gz UXGJPLHKGPQMAR-UHFFFAOYSA-N 1 0 435.977 3.587 40 0 IHABRO COC(=O)c1cc(OC)c(OC)cc1NC(=O)C1CC[NH+](Cc2cccc(Cl)c2)CC1 ZINC000009063358 569219901 /nfs/dbraw/zinc/21/99/01/569219901.db2.gz HULAVXBZUXQOBX-UHFFFAOYSA-N 1 0 446.931 3.995 40 0 IHABRO O=C(NCCC[NH+]1CCCCCC1)c1cc(S(=O)(=O)N2CCCCC2)ccc1Cl ZINC000010111299 569221157 /nfs/dbraw/zinc/22/11/57/569221157.db2.gz LIWQTTGYWUEDKC-UHFFFAOYSA-N 1 0 442.025 3.511 40 0 IHABRO COCC(=O)N[C@@H](c1ccccn1)[C@H]1CCC[N@H+](Cc2cnc(-c3ccccc3C)nc2)C1 ZINC000019237553 569226376 /nfs/dbraw/zinc/22/63/76/569226376.db2.gz WYWPOPFFKUAXBD-SQJMNOBHSA-N 1 0 445.567 3.563 40 0 IHABRO COCCNC(=O)c1sc2ncccc2c1[C@@H]1CC[N@H+](Cc2cccc(C)c2OC)C1 ZINC000019702605 569232163 /nfs/dbraw/zinc/23/21/63/569232163.db2.gz VGBTXVCSKNVYGY-QGZVFWFLSA-N 1 0 439.581 3.979 40 0 IHABRO CNc1cc(CN(C)C(C)=O)nc([C@H]2CCC[N@@H+]2Cc2c(C)n(C)c3cc(C)ccc23)n1 ZINC000019760566 569237665 /nfs/dbraw/zinc/23/76/65/569237665.db2.gz GUWXEGPNWWGZQL-JOCHJYFZSA-N 1 0 434.588 3.942 40 0 IHABRO COCCNC(=O)c1cc([C@@H]2CC[N@H+](Cc3cccc(C)c3OC)C2)nc2ccccc21 ZINC000019761958 569328896 /nfs/dbraw/zinc/32/88/96/569328896.db2.gz VNABSNBCJFNBNN-LJQANCHMSA-N 1 0 433.552 3.918 40 0 IHABRO Cc1cc(Br)ccc1Nc1cc(-c2ccccn2)nc(NCC[NH+](C)C)n1 ZINC000329013601 569583191 /nfs/dbraw/zinc/58/31/91/569583191.db2.gz MRCDJTLMUUKADT-UHFFFAOYSA-N 1 0 427.350 4.327 40 0 IHABRO C[NH+](C)Cc1ccccc1-c1ccc2n(c1=O)C[C@H]1C[C@@H]2CN(C(=O)c2cccs2)C1 ZINC000004237215 291367653 /nfs/dbraw/zinc/36/76/53/291367653.db2.gz GMJBPHDQQANOJX-PKOBYXMFSA-N 1 0 433.577 3.898 40 0 biogenic,in-vitro IHABRO CCOc1ccc2[nH]c(=O)c(CN(C(=S)NCCC[NH+](C)C)C3CCCCC3)cc2c1 ZINC000006196567 193890971 /nfs/dbraw/zinc/89/09/71/193890971.db2.gz KYQNIFNCGNVGAB-UHFFFAOYSA-N 1 0 444.645 3.888 40 0 IHABRO CCCSc1cc(Cl)c(C)cc1S(=O)(=O)n1ccnc1OCCC[NH+](C)C ZINC000006244590 193893879 /nfs/dbraw/zinc/89/38/79/193893879.db2.gz CRTKERKXBDVZEJ-UHFFFAOYSA-N 1 0 432.011 3.915 40 0 IHABRO CCOc1cc(C[NH2+]CCN2CCOCC2)cc(Br)c1OCc1ccccc1 ZINC000023471947 520713941 /nfs/dbraw/zinc/71/39/41/520713941.db2.gz TVNSPIQEDQORHP-UHFFFAOYSA-N 1 0 449.389 3.849 40 0 IHABRO CC1=C[C@@H](CNC(=O)C[NH+](C)C)[C@H](C(C)C)C[C@H]1Cc1nnc(-c2ccccc2F)o1 ZINC000035442823 520880313 /nfs/dbraw/zinc/88/03/13/520880313.db2.gz ZQVOBKVBNMFFGE-BJLQDIEVSA-N 1 0 428.552 3.951 40 0 biogenic,in-vitro IHABRO CCN(CC[NH+](C)C)c1nc(-c2cccnc2)nc2c1CCN(Cc1ccc(F)cc1)C2 ZINC000012233224 521044223 /nfs/dbraw/zinc/04/42/23/521044223.db2.gz WZIVCNUNNPAUSA-UHFFFAOYSA-N 1 0 434.563 3.624 40 0 IHABRO COCC(=O)Nc1ccc(-c2noc([C@@H]3CCC[N@@H+]3Cc3cn(C)c4ccccc34)n2)cn1 ZINC000035425698 522783738 /nfs/dbraw/zinc/78/37/38/522783738.db2.gz ASSQSIAWMNHIHA-FQEVSTJZSA-N 1 0 446.511 3.545 40 0 biogenic,in-vitro IHABRO O=C(N[C@@H]1CCc2ccc(S(=O)(=O)NCCC[NH+]3CCCCCC3)cc21)C1CCCC1 ZINC000072345807 526957391 /nfs/dbraw/zinc/95/73/91/526957391.db2.gz POQDOKUSCWXPPR-HSZRJFAPSA-N 1 0 447.645 3.525 40 0 IHABRO O=C(NCCC[NH+]1CCCCC1)c1cc(NS(=O)(=O)c2ccccc2)ccc1Cl ZINC000022520311 527664412 /nfs/dbraw/zinc/66/44/12/527664412.db2.gz NVFZYKJKPQEQIV-UHFFFAOYSA-N 1 0 435.977 3.747 40 0 IHABRO O=C(NCc1ccc(F)cc1)[C@H]1C[N@@H+]2CC[C@@H]1C[C@@H]2Cn1cc(CC2CCCCC2)nn1 ZINC000008298695 556156409 /nfs/dbraw/zinc/15/64/09/556156409.db2.gz SRMNDNZGEIWKBG-HUVFLSCGSA-N 1 0 439.579 3.567 40 0 biogenic,in-vitro IHABRO Cc1ccc(CN(c2ccc(C(=O)NCCC[NH+]3CCCCC3)cc2)S(C)(=O)=O)cc1 ZINC000010278482 556329417 /nfs/dbraw/zinc/32/94/17/556329417.db2.gz QVLMJOGONCUIFF-UHFFFAOYSA-N 1 0 443.613 3.567 40 0 IHABRO COc1ccccc1N1CCN(C(=O)C2CC[NH+](Cc3cccc(Cl)c3)CC2)CC1 ZINC000039763522 556436659 /nfs/dbraw/zinc/43/66/59/556436659.db2.gz RORXZAMJQNYASC-UHFFFAOYSA-N 1 0 427.976 3.909 40 0 IHABRO COC(=O)c1cc(OC)c(OC)cc1NC(=O)C1CC[NH+](Cc2cccc(C)c2)CC1 ZINC000039754593 556439130 /nfs/dbraw/zinc/43/91/30/556439130.db2.gz ASZUDIQMOCHZGV-UHFFFAOYSA-N 1 0 426.513 3.650 40 0 IHABRO COc1ccc(Br)cc1S(=O)(=O)NCc1ccccc1C[NH+]1CCCC1 ZINC000031075411 556519299 /nfs/dbraw/zinc/51/92/99/556519299.db2.gz PJNPIRZBRXYSOV-UHFFFAOYSA-N 1 0 439.375 3.532 40 0 IHABRO CC(C)c1ccc(N(CC(=O)NCCC[NH+]2CCCC2)S(=O)(=O)c2ccccc2)cc1 ZINC000013671799 556552400 /nfs/dbraw/zinc/55/24/00/556552400.db2.gz HHFYPJIQDLAIJJ-UHFFFAOYSA-N 1 0 443.613 3.607 40 0 IHABRO Cc1cccc(N(Cc2ccc(C(=O)NCC[NH+]3CCCCCC3)cc2)S(C)(=O)=O)c1 ZINC000013679007 556555668 /nfs/dbraw/zinc/55/56/68/556555668.db2.gz GISZNGRQGRILAI-UHFFFAOYSA-N 1 0 443.613 3.567 40 0 IHABRO Cc1ccc(S(=O)(=O)Nc2ccc(C(=O)NCC[NH+]3CCCCCC3)cc2C)cc1 ZINC000013680580 556556464 /nfs/dbraw/zinc/55/64/64/556556464.db2.gz TZBHVDLHGKZLKA-UHFFFAOYSA-N 1 0 429.586 3.710 40 0 IHABRO CC[C@@H](NC(=O)[C@@H]1CCC[N@H+](Cc2ccc(F)cc2)C1)c1ccc(S(C)(=O)=O)cc1 ZINC000044856962 556672676 /nfs/dbraw/zinc/67/26/76/556672676.db2.gz HIIKNYLMPWCYKL-DENIHFKCSA-N 1 0 432.561 3.709 40 0 IHABRO CC(C)([NH3+])C(=O)N1CCC[C@@H](c2cc(Nc3cccc(F)c3)nc(-c3cccnc3)n2)C1 ZINC000019080892 556695882 /nfs/dbraw/zinc/69/58/82/556695882.db2.gz MQTACOGDGOIVKV-QGZVFWFLSA-N 1 0 434.519 3.865 40 0 IHABRO CC(C)C(=O)N1CCC(c2nc([C@@H]3CCC[N@H+](CC4CCCCC4)C3)cc(=O)[nH]2)CC1 ZINC000019085350 556699373 /nfs/dbraw/zinc/69/93/73/556699373.db2.gz KZKZPFDBUJQBII-OAQYLSRUSA-N 1 0 428.621 3.892 40 0 IHABRO C[C@@]12C[C@H]3[C@H](Cc4ccccc4)[NH2+][C@@H]1CCCC[C@@H]2N3C(=O)CNC(=O)c1ccccc1 ZINC000257201594 556701045 /nfs/dbraw/zinc/70/10/45/556701045.db2.gz AIGNPEPXIRJJGT-RTCYWULBSA-N 1 0 431.580 3.549 40 0 IHABRO O=C(CN1CC[C@@]2(CCC[N@@H+]2Cc2ccccc2)[C@@H](O)C1)Nc1cccc2ccccc21 ZINC000257288831 556715908 /nfs/dbraw/zinc/71/59/08/556715908.db2.gz PVWWJLNPPHKGRG-BDYUSTAISA-N 1 0 429.564 3.880 40 0 IHABRO Cc1ccsc1C[N@@H+]1CCc2nc([C@@H]3CCCN3C(=O)C3CCCC3)[nH]c(=O)c2C1 ZINC000019238667 556723603 /nfs/dbraw/zinc/72/36/03/556723603.db2.gz JOZLCNPDHCOIMW-IBGZPJMESA-N 1 0 426.586 3.552 40 0 IHABRO Cn1c2ccccc2nc1N1CCC(C(=O)NC2CC[NH+](Cc3ccccc3)CC2)CC1 ZINC000019289966 556729837 /nfs/dbraw/zinc/72/98/37/556729837.db2.gz CVRJMKBQGBTUKC-UHFFFAOYSA-N 1 0 431.584 3.571 40 0 IHABRO CCc1ccc2[nH]c(=O)c(CN(CC[NH+](C)C)C(=S)Nc3ccc(OC)cc3)cc2c1 ZINC000000880591 556732299 /nfs/dbraw/zinc/73/22/99/556732299.db2.gz ZREWMJFWMRPEGB-UHFFFAOYSA-N 1 0 438.597 3.860 40 0 IHABRO COc1ccccc1NC(=S)N(CC[NH+](C)C)Cc1cc2c(C)ccc(C)c2[nH]c1=O ZINC000000880647 556732478 /nfs/dbraw/zinc/73/24/78/556732478.db2.gz MSDLSDFVJTXDIH-UHFFFAOYSA-N 1 0 438.597 3.914 40 0 IHABRO O=C(Cc1cccs1)N1CCCC[C@H]1c1nc2c(c(=O)[nH]1)CC[N@@H+](C1CCCC1)C2 ZINC000019343213 556741018 /nfs/dbraw/zinc/74/10/18/556741018.db2.gz JZYBLKQKAYXBQX-FQEVSTJZSA-N 1 0 426.586 3.841 40 0 IHABRO O=C(NCc1ccncc1)c1cc([C@H]2CCC[N@H+](Cc3ccc4ncccc4c3)C2)no1 ZINC000019347033 556742927 /nfs/dbraw/zinc/74/29/27/556742927.db2.gz NNYPNCUSZZBVMX-NRFANRHFSA-N 1 0 427.508 3.927 40 0 IHABRO O=C(NCc1ccncc1)c1cc([C@@H]2CCC[N@H+](Cc3ccnc4ccccc34)C2)no1 ZINC000019376086 556751950 /nfs/dbraw/zinc/75/19/50/556751950.db2.gz CKPVEKDAEPSHQH-HXUWFJFHSA-N 1 0 427.508 3.927 40 0 IHABRO O[C@H](C[NH+]1CCC2(CC1)C[C@H](O)c1ccc3ccccc3c1O2)c1ccc2c(c1)OCCO2 ZINC000019376359 556752187 /nfs/dbraw/zinc/75/21/87/556752187.db2.gz NXMDEXAUBWOWBC-XZOQPEGZSA-N 1 0 447.531 3.995 40 0 IHABRO CC(C)c1cc(C(=O)N2CCCC[C@H]2c2nc3c(c(=O)[nH]2)CC[N@@H+](C2CCCC2)C3)on1 ZINC000019452922 556763705 /nfs/dbraw/zinc/76/37/05/556763705.db2.gz PYWHGGVUZHVBMK-FQEVSTJZSA-N 1 0 439.560 3.962 40 0 IHABRO CCCc1ncc(CN2CCC([C@H]3C[C@@H](C(=O)Nc4ccc(F)cc4)C[N@@H+]3C)CC2)cn1 ZINC000019525735 556783495 /nfs/dbraw/zinc/78/34/95/556783495.db2.gz HNRAOESWOAWKRT-NFBKMPQASA-N 1 0 439.579 3.739 40 0 IHABRO Cc1c(C[N@H+]2CCC[C@](Cc3cccc(-c4cccnc4)c3)(C(=O)N(C)C)C2)cnn1C ZINC000019553623 556797344 /nfs/dbraw/zinc/79/73/44/556797344.db2.gz ROKYWDCPQFWCIV-AREMUKBSSA-N 1 0 431.584 3.704 40 0 IHABRO COc1ccc2c(c1)[C@@H](O)CC1(CC[NH+](C[C@@H](O)c3c[nH]c4ccc(F)cc43)CC1)O2 ZINC000019562168 556803527 /nfs/dbraw/zinc/80/35/27/556803527.db2.gz SXCSUEQAIXKWFT-FCHUYYIVSA-N 1 0 426.488 3.700 40 0 IHABRO Cc1c(C(=O)N2CCC[C@@H](c3cc(=O)[nH]c(C4CC[NH+](C)CC4)n3)C2)c2ccccc2n1C ZINC000019581725 556819725 /nfs/dbraw/zinc/81/97/25/556819725.db2.gz ILNFBJFQCIMJKT-LJQANCHMSA-N 1 0 447.583 3.811 40 0 IHABRO COc1ccc(C[N@@H+]2CCN(C)C(=O)[C@H](Cc3ccc(-c4cccnc4)cc3)C2)cc1OC ZINC000019589450 556824330 /nfs/dbraw/zinc/82/43/30/556824330.db2.gz GZTJCKKPXWGUFH-XMMPIXPASA-N 1 0 445.563 3.899 40 0 IHABRO COc1cccc(C[N@@H+]2CCN(C)C(=O)[C@H](Cc3ccccc3-c3ccncc3)C2)c1OC ZINC000019589690 556824696 /nfs/dbraw/zinc/82/46/96/556824696.db2.gz JXYLPQXRZOCAHM-HSZRJFAPSA-N 1 0 445.563 3.899 40 0 IHABRO CNC(=O)[C@]1(Cc2ccccc2-c2cncnc2)CCC[N@H+](Cc2ccccc2OC)C1 ZINC000019591315 556826449 /nfs/dbraw/zinc/82/64/49/556826449.db2.gz AJKIDCOKPCKVQC-SANMLTNESA-N 1 0 430.552 3.723 40 0 IHABRO COCCOc1ccc(C[N@@H+]2C[C@@H](c3cc(F)ccc3F)[C@]3(C2)CCCC(=O)N3)cc1 ZINC000019593738 556829925 /nfs/dbraw/zinc/82/99/25/556829925.db2.gz BZPUSEJGDSXDLY-XUZZJYLKSA-N 1 0 430.495 3.628 40 0 IHABRO COCc1ccc(OC)c(C[N@@H+]2CCC[C@@H]([C@@H]3C[C@H](C(F)(F)F)n4ncnc4N3)C2)c1 ZINC000019594339 556829948 /nfs/dbraw/zinc/82/99/48/556829948.db2.gz FOKXKGDTTXVOHN-HHXXYDBFSA-N 1 0 439.482 3.633 40 0 IHABRO Cc1ccc2cc(CN(CCC[NH+](C)C)C(=S)NCc3ccccc3)c(=O)[nH]c2c1C ZINC000006410155 556835428 /nfs/dbraw/zinc/83/54/28/556835428.db2.gz GMEWPHFFDMOPOW-UHFFFAOYSA-N 1 0 436.625 3.973 40 0 IHABRO CC1CC[NH+](CC(=O)N2CCC[C@H](c3nc(N(C)C)ncc3-c3ccc(F)cc3)C2)CC1 ZINC000019694010 556848958 /nfs/dbraw/zinc/84/89/58/556848958.db2.gz IQOPXDGNOHVVTB-FQEVSTJZSA-N 1 0 439.579 3.787 40 0 IHABRO CC1CCN(C(=O)C[N@@H+]2CCC[C@H](c3nc(N(C)C)ncc3-c3cccc(F)c3)C2)CC1 ZINC000019694660 556850709 /nfs/dbraw/zinc/85/07/09/556850709.db2.gz HBBDZKAHBPQJIA-FQEVSTJZSA-N 1 0 439.579 3.787 40 0 IHABRO Cc1nc(C2CC[NH+](Cc3cccnc3N(C)C)CC2)nc2c1CCC(=O)N2C1CCCC1 ZINC000019739355 556877496 /nfs/dbraw/zinc/87/74/96/556877496.db2.gz XKMOWYCUQNJKBG-UHFFFAOYSA-N 1 0 448.615 3.847 40 0 IHABRO O=C(NCCSc1ccccn1)c1ccc(CN2CC[NH+](Cc3ccccc3)CC2)cc1 ZINC000408885126 556878020 /nfs/dbraw/zinc/87/80/20/556878020.db2.gz WZFCJBPAIMAQPX-UHFFFAOYSA-N 1 0 446.620 3.922 40 0 IHABRO CCn1nc(C)c(C[N@@H+]2CCC[C@@H](c3nc(C)c4c(n3)N(CC3CC3)C(=O)CC4)C2)c1C ZINC000019741492 556883978 /nfs/dbraw/zinc/88/39/78/556883978.db2.gz BFNUIRFJBFCKLV-HXUWFJFHSA-N 1 0 436.604 3.687 40 0 IHABRO C[C@@]1(C2CC[NH+](CC(=O)N3CCCCC3)CC2)CCCCN(CCc2ccccc2)C1=O ZINC000019744116 556889553 /nfs/dbraw/zinc/88/95/53/556889553.db2.gz RNKGPOPFSFXPAZ-MHZLTWQESA-N 1 0 439.644 3.972 40 0 IHABRO CC1CCN(C(=O)C[NH+]2CCC([C@@H]3CCCCN(Cc4ccccc4)C3=O)CC2)CC1 ZINC000019744101 556889622 /nfs/dbraw/zinc/88/96/22/556889622.db2.gz GSILLYAARSPCDW-DEOSSOPVSA-N 1 0 425.617 3.786 40 0 IHABRO CN(C)C(=O)c1cc([C@H]2CC[N@H+](CC(=O)N3CCCc4ccccc43)C2)nc2ccccc21 ZINC000019760969 556904354 /nfs/dbraw/zinc/90/43/54/556904354.db2.gz YSLVWIZHYFNKMY-FQEVSTJZSA-N 1 0 442.563 3.705 40 0 IHABRO CNC(=O)c1cc([C@H]2CC[N@H+](CC3=Cc4cc(OC)ccc4OC3)C2)nc2ccccc21 ZINC000019761181 556904476 /nfs/dbraw/zinc/90/44/76/556904476.db2.gz GAQSSGFNKIVUAV-SFHVURJKSA-N 1 0 429.520 3.868 40 0 IHABRO CCn1ncc(C[N@@H+]2CCC[C@H]([C@H](NC(=O)c3ccccc3OC)c3ccccn3)C2)c1C ZINC000072330540 556906297 /nfs/dbraw/zinc/90/62/97/556906297.db2.gz ZMWMGFAFRVEDCI-CPJSRVTESA-N 1 0 447.583 3.998 40 0 IHABRO CC(C)[N@@H+]1CC[C@H](CCc2ccc(NC(=O)C3CCN(S(C)(=O)=O)CC3)cc2)[C@H](C)C1 ZINC000072335291 556908008 /nfs/dbraw/zinc/90/80/08/556908008.db2.gz UHZMWAUFEWHHNR-CTNGQTDRSA-N 1 0 449.661 3.596 40 0 IHABRO COCCOc1cccc(C[N@@H+]2CCC[C@H]2c2nc(N(C)C)ncc2-c2cc(C)no2)c1 ZINC000072341492 556914005 /nfs/dbraw/zinc/91/40/05/556914005.db2.gz DPYQTTUXJJJLTE-NRFANRHFSA-N 1 0 437.544 3.868 40 0 IHABRO Nc1ncc(-c2ccc(C(F)(F)F)cc2)c([C@H]2CCCN(C(=O)C[NH+]3CCCC3)C2)n1 ZINC000072346135 556917456 /nfs/dbraw/zinc/91/74/56/556917456.db2.gz GAFHMKPUELJFRQ-INIZCTEOSA-N 1 0 433.478 3.546 40 0 IHABRO COc1cc2c(cc1C[N@@H+]1CCC[C@H](c3cc(-c4cnn(C)c4)cc(C)n3)C1)OCCO2 ZINC000072353763 556927932 /nfs/dbraw/zinc/92/79/32/556927932.db2.gz RXBGUWNBGKHJDY-SFHVURJKSA-N 1 0 434.540 3.950 40 0 IHABRO Cc1ncsc1C(=O)N1CCCC[C@H]1C1CCN(C(=O)CC[NH+]2CCCCCC2)CC1 ZINC000072354287 556929891 /nfs/dbraw/zinc/92/98/91/556929891.db2.gz HPHBSRPHPLPBEU-NRFANRHFSA-N 1 0 446.661 3.951 40 0 IHABRO CCOc1ccc(/C=[N+]2\NC(=O)[C@@H](NC(=O)c3cccc(C)c3)[C@H]2c2ccc(C)cc2)cc1 ZINC000409058024 556935233 /nfs/dbraw/zinc/93/52/33/556935233.db2.gz RPTRZUCJEXACFA-HCOVDNQSSA-O 1 0 442.539 3.718 40 0 IHABRO COc1cccc(/C=[N+]2\NC(=O)[C@H](NC(=O)c3ccc(C)cc3)[C@H]2c2ccc(Cl)cc2)c1 ZINC000409054895 556938591 /nfs/dbraw/zinc/93/85/91/556938591.db2.gz OINUHRLMCQJULQ-VNGKGULCSA-O 1 0 448.930 3.673 40 0 IHABRO COc1ccc([C@@H]2[C@@H](NC(=O)c3ccc(C)cc3)C(=O)N/[N+]2=C\c2ccccc2Cl)cc1 ZINC000409055536 556938806 /nfs/dbraw/zinc/93/88/06/556938806.db2.gz CJWJASLZEAXRSK-VNGKGULCSA-O 1 0 448.930 3.673 40 0 IHABRO CN(C)c1ncc(C[N@@H+]2CC[C@@H](c3cc(CCOc4ccccc4Cl)n[nH]3)C2)cn1 ZINC000072371490 556938901 /nfs/dbraw/zinc/93/89/01/556938901.db2.gz ZSLKTMZKTNDKHY-QGZVFWFLSA-N 1 0 426.952 3.530 40 0 IHABRO COc1ccc(C(=O)N[C@H]2C(=O)N/[N+](=C\c3ccc(C(C)C)cc3)[C@H]2c2ccccc2)cc1 ZINC000409066959 556942083 /nfs/dbraw/zinc/94/20/83/556942083.db2.gz IHRIALVAEYOSCH-YZJHEVQWSA-O 1 0 442.539 3.835 40 0 IHABRO CNc1nc([C@H]2CCCCN2C(=O)C2(c3ccc(F)cc3)CCCC2)nc2c1C[NH2+]CC2 ZINC000072372349 556942279 /nfs/dbraw/zinc/94/22/79/556942279.db2.gz VFSFZFXBDIGFRK-OAQYLSRUSA-N 1 0 437.563 3.869 40 0 IHABRO O=C(CC[NH+]1CCC(Cc2ccccc2)CC1)N1CCc2nc(-c3cncnc3)sc2C1 ZINC000072392038 556962982 /nfs/dbraw/zinc/96/29/82/556962982.db2.gz CNXHSCADQIWHDG-UHFFFAOYSA-N 1 0 447.608 3.830 40 0 IHABRO COc1ncc([C@@]2(O)CC[C@@H]3C[N@H+](CC(c4ccccc4)c4ccccc4)C[C@@H]32)c(OC)n1 ZINC000072392659 556963860 /nfs/dbraw/zinc/96/38/60/556963860.db2.gz NFEMEACWLJULNQ-QURRFSBHSA-N 1 0 445.563 3.855 40 0 IHABRO CCOc1ncc([C@]2(O)CC[C@H]3C[N@H+](Cc4ccc5ncccc5c4)C[C@H]32)c(OCC)n1 ZINC000072392646 556963992 /nfs/dbraw/zinc/96/39/92/556963992.db2.gz ARKNYOIWRKMSHI-PIBDYAPNSA-N 1 0 434.540 3.552 40 0 IHABRO CCOC(=O)[C@]1(Cc2cc(-c3ccc(F)cc3)no2)CCC[N@H+](Cc2cnn(C)c2C)C1 ZINC000072394036 556965341 /nfs/dbraw/zinc/96/53/41/556965341.db2.gz VJRISNSJNVFZQA-DEOSSOPVSA-N 1 0 440.519 3.911 40 0 IHABRO CCOc1ncc([C@@]2(O)CC[C@@H]3C[N@H+](Cc4cccc5ncccc45)C[C@@H]32)c(OCC)n1 ZINC000072395418 556967221 /nfs/dbraw/zinc/96/72/21/556967221.db2.gz FWVATIVXCPLRIQ-QLWBXOBMSA-N 1 0 434.540 3.552 40 0 IHABRO O=S(=O)(NC1CC2(C1)CC[NH+](Cc1c[nH]nc1-c1ccccc1)CC2)c1ccccc1 ZINC000585102907 557036782 /nfs/dbraw/zinc/03/67/82/557036782.db2.gz HQBRCGPXHYDJOY-UHFFFAOYSA-N 1 0 436.581 3.800 40 0 IHABRO CCCCOC(=O)c1ccc(N2C(=O)C[C@H]([NH2+]CCc3c[nH]c4ccccc34)C2=O)cc1 ZINC000101319297 557123229 /nfs/dbraw/zinc/12/32/29/557123229.db2.gz DPBZWGLQQUZBTA-QFIPXVFZSA-N 1 0 433.508 3.589 40 0 IHABRO CCN1CCN(C(=O)C2CC[NH2+]CC2)C[C@H](Cc2ccccc2-c2ccc(C)cc2)C1=O ZINC000585172773 557135223 /nfs/dbraw/zinc/13/52/23/557135223.db2.gz SVFWXYACVBNEJY-DEOSSOPVSA-N 1 0 433.596 3.511 40 0 IHABRO CC[N@@H+]1C[C@H]2C3(CC[C@@]2(C(=O)N2CCCC2)C1)CCN(C(=O)c1cccc(Cl)c1)CC3 ZINC000096143891 557171415 /nfs/dbraw/zinc/17/14/15/557171415.db2.gz NLPMQXLOZIGOGB-SQJMNOBHSA-N 1 0 444.019 3.917 40 0 IHABRO O=S1(=O)c2ccccc2OCC2(CC[NH+](Cc3ccc(F)cc3)CC2)CN1CC1CC1 ZINC000096145193 557174421 /nfs/dbraw/zinc/17/44/21/557174421.db2.gz SYAXJHCQLCFFEU-UHFFFAOYSA-N 1 0 444.572 3.901 40 0 IHABRO C[NH+](C)CCNC(=O)C[C@H]1CC2(CCN(C(=O)c3ccc(F)cc3)CC2)c2ccccc21 ZINC000096242216 557185990 /nfs/dbraw/zinc/18/59/90/557185990.db2.gz LETDGWQRFAHJDD-FQEVSTJZSA-N 1 0 437.559 3.555 40 0 IHABRO C[N@@H+]1CCCCC[C@H]2[C@@H]1[C@H](c1ccccc1)CN2CC(=O)NCCc1nc2ccccc2[nH]1 ZINC000585261481 557195186 /nfs/dbraw/zinc/19/51/86/557195186.db2.gz BBAMXWMUTPSMIY-DDZLNHKNSA-N 1 0 445.611 3.564 40 0 IHABRO CC(=O)N[C@]12C[N@@H+](C)[C@H](c3ccccc3)[C@H]1CCN(C(=O)C1(c3ccccc3)CCCC1)C2 ZINC000585261726 557196354 /nfs/dbraw/zinc/19/63/54/557196354.db2.gz CCVXTOHBSIJZGQ-SKVJQKLOSA-N 1 0 445.607 3.909 40 0 IHABRO Cc1ccc(S(=O)(=O)Nc2ccc(C(=O)NCCC[NH+]3C[C@H](C)C[C@@H](C)C3)cc2)cc1 ZINC000010112644 557205176 /nfs/dbraw/zinc/20/51/76/557205176.db2.gz UKTKBKNFYVACGH-WOJBJXKFSA-N 1 0 443.613 3.894 40 0 IHABRO Cc1ccc(NS(=O)(=O)c2cc(C(=O)NCCC[NH+]3CCCC3)ccc2C)c(C)c1 ZINC000010112491 557205187 /nfs/dbraw/zinc/20/51/87/557205187.db2.gz QSMDYFXTFDGPNX-UHFFFAOYSA-N 1 0 429.586 3.628 40 0 IHABRO Cc1cnn(CCOc2cccc(C[NH+]3CCC(O)(COc4ccccc4F)CC3)c2)c1 ZINC000585272218 557217248 /nfs/dbraw/zinc/21/72/48/557217248.db2.gz QYIHFIOYDXBYOK-UHFFFAOYSA-N 1 0 439.531 3.816 40 0 IHABRO NC(=O)C(c1ccccc1)(c1ccccc1)[C@H]1CC[N@H+](CCc2ccc3c(c2)OCC3)C1 ZINC000071605734 557231543 /nfs/dbraw/zinc/23/15/43/557231543.db2.gz STVWFEWJRUQWRH-VWLOTQADSA-N 1 0 426.560 3.958 40 0 IHABRO OC[C@H]1[C@H](O)C[C@@H]([NH2+]Cc2cccc(Cl)c2)[C@@H]1Cc1ccnc(-c2ccccc2F)n1 ZINC000604382409 557237022 /nfs/dbraw/zinc/23/70/22/557237022.db2.gz RDSHXPNGFVOPFW-OHUMZHCVSA-N 1 0 441.934 3.626 40 0 biogenic,in-vitro IHABRO COCCC(=O)N[C@H](c1ccccn1)C1CC[NH+](Cc2ccc(OC)c(C)c2C)CC1 ZINC000057774013 557263693 /nfs/dbraw/zinc/26/36/93/557263693.db2.gz KEVPPGJRFTUXKC-VWLOTQADSA-N 1 0 425.573 3.813 40 0 IHABRO CC[C@H]1CCCC[N@@H+]1CCCNC(=O)c1cccc(S(=O)(=O)N(C)c2ccccc2)c1 ZINC000260561233 557263801 /nfs/dbraw/zinc/26/38/01/557263801.db2.gz ANRBIKGCCDYXRT-NRFANRHFSA-N 1 0 443.613 3.896 40 0 IHABRO Cc1cc(C(=O)NCCC[N@H+]2CCC[C@H](C)C2)ccc1N(C)S(=O)(=O)c1ccccc1 ZINC000260561448 557264363 /nfs/dbraw/zinc/26/43/63/557264363.db2.gz DSILTVYMSBDDLI-IBGZPJMESA-N 1 0 443.613 3.672 40 0 IHABRO Fc1ccc([C@@H](c2nnnn2CCc2ccccc2)N2CC[NH+](C3CCCC3)CC2)cc1 ZINC000022929905 557274262 /nfs/dbraw/zinc/27/42/62/557274262.db2.gz QQYCIFMLRQWVIC-DEOSSOPVSA-N 1 0 434.563 3.705 40 0 IHABRO C[C@H]1C[C@H](C)C[NH+](CCCNC(=O)c2cccc(S(=O)(=O)N(C)c3ccccc3)c2)C1 ZINC000260565379 557285869 /nfs/dbraw/zinc/28/58/69/557285869.db2.gz NJDWTRFQGWVDBM-PMACEKPBSA-N 1 0 443.613 3.610 40 0 IHABRO CCC[C@H](c1nnnn1CCOC)[N@H+](Cc1cc2ccc(C)cc2[nH]c1=O)C1CCCC1 ZINC000013499339 557328631 /nfs/dbraw/zinc/32/86/31/557328631.db2.gz ZXELKOGYXZRKMI-JOCHJYFZSA-N 1 0 438.576 3.755 40 0 IHABRO COc1ccc(C[N@H+](CCCN2CCOCC2)Cc2cccnc2)c2c(OC)cccc12 ZINC000013569071 557347490 /nfs/dbraw/zinc/34/74/90/557347490.db2.gz IBBDSKFXHFUSID-UHFFFAOYSA-N 1 0 435.568 3.977 40 0 IHABRO C[NH+]1CCN(c2ccc(NC(=O)/C(=C/c3cccs3)NC(=O)c3ccccc3)cc2)CC1 ZINC000222627977 557364900 /nfs/dbraw/zinc/36/49/00/557364900.db2.gz BYMZQFBMFUCELF-NKFKGCMQSA-N 1 0 446.576 3.910 40 0 IHABRO Cc1cc([C@@H]2[C@@H](c3ccccn3)NC(=S)N2C(C)C)c(C)n1CCC[NH+]1CCOCC1 ZINC000222823898 557390344 /nfs/dbraw/zinc/39/03/44/557390344.db2.gz RRTAQKZWMMGAQP-DHIUTWEWSA-N 1 0 441.645 3.603 40 0 IHABRO Cc1cc([C@H]2[C@@H](c3ccccn3)NC(=S)N2C(C)C)c(C)n1CCC[NH+]1CCOCC1 ZINC000222823954 557390372 /nfs/dbraw/zinc/39/03/72/557390372.db2.gz RRTAQKZWMMGAQP-PKTZIBPZSA-N 1 0 441.645 3.603 40 0 IHABRO COc1ccc2c(c1)[C@@H](O)CC1(CC[NH+](C[C@@H](O)c3ccc(Br)cc3)CC1)O2 ZINC000013998256 557402906 /nfs/dbraw/zinc/40/29/06/557402906.db2.gz NZSQSJHSOGLQLC-VQTJNVASSA-N 1 0 448.357 3.842 40 0 IHABRO COc1ccc(Cn2nnnc2[C@@H](c2ccc(C)cc2)N2CC[NH+](C3CCCC3)CC2)cc1 ZINC000019367034 557499191 /nfs/dbraw/zinc/49/91/91/557499191.db2.gz YBVAHNMGJMBORJ-RUZDIDTESA-N 1 0 446.599 3.688 40 0 IHABRO CC[C@H](C(=O)NCc1cccc(C[NH+]2CCCCC2)c1)N(c1ccccc1)S(C)(=O)=O ZINC000224677182 557639858 /nfs/dbraw/zinc/63/98/58/557639858.db2.gz YWAKGQFBFBZSJF-HSZRJFAPSA-N 1 0 443.613 3.534 40 0 IHABRO CS(=O)(=O)Nc1ccc(C(=O)NCc2cccc(C[NH+]3CCCCC3)c2)c(Cl)c1 ZINC000224681687 557640255 /nfs/dbraw/zinc/64/02/55/557640255.db2.gz FASMBFUOSSKJGG-UHFFFAOYSA-N 1 0 435.977 3.627 40 0 IHABRO CC(C)n1c2ccc(S(=O)(=O)NCc3ccccc3C[NH+]3CCCC3)cc2sc1=O ZINC000224805318 557653384 /nfs/dbraw/zinc/65/33/84/557653384.db2.gz KZLPKWWHHXASMJ-UHFFFAOYSA-N 1 0 445.610 3.718 40 0 IHABRO COC(=O)c1cc(S(=O)(=O)NCc2ccccc2C[NH+]2CCCCC2)ccc1Cl ZINC000224850459 557658762 /nfs/dbraw/zinc/65/87/62/557658762.db2.gz MYEGMBHWEUGRDO-UHFFFAOYSA-N 1 0 436.961 3.591 40 0 IHABRO O=C(NCCC[N@@H+]1CCc2ccccc2C1)/C(=C/c1ccco1)NC(=O)c1ccccc1 ZINC000225146250 557692349 /nfs/dbraw/zinc/69/23/49/557692349.db2.gz GLCQWUDOUNTQSS-MOHJPFBDSA-N 1 0 429.520 3.615 40 0 IHABRO C[C@H]1CCC=C2C[C@H]3OC(=O)[C@H](C[NH+]4CCN(c5cccc(Cl)c5)CC4)[C@H]3[C@@H](O)[C@@]21C ZINC000061992821 557829771 /nfs/dbraw/zinc/82/97/71/557829771.db2.gz HXHILYRRLVJUGI-WVBGXPNBSA-N 1 0 445.003 3.747 40 0 IHABRO C[C@@H]1CC[C@@H]2[N@H+](C1)C[C@@H]1[C@@H]3C[C@@H]4[C@H](CC(=O)[C@@H]5C[C@H](O)CC[C@]45C)[C@@H]3CC[C@H]1[C@@]2(C)O ZINC000242522386 557847706 /nfs/dbraw/zinc/84/77/06/557847706.db2.gz IQDIERHFZVCNRZ-HXVYFPRRSA-N 1 0 429.645 3.886 40 0 IHABRO CC[C@H]1CCCC[N@@H+]1CCCNC(=O)CCCN(c1cc(C)cc(C)c1)S(C)(=O)=O ZINC000260798466 557856401 /nfs/dbraw/zinc/85/64/01/557856401.db2.gz UCFAZCCMJCAWQT-NRFANRHFSA-N 1 0 437.650 3.620 40 0 IHABRO Cn1ccnc1COc1ccc(C[NH+]2CCC(O)(COc3ccccc3F)CC2)cc1 ZINC000585270592 568617301 /nfs/dbraw/zinc/61/73/01/568617301.db2.gz NBUOCYKTRWAWRF-UHFFFAOYSA-N 1 0 425.504 3.544 40 0 IHABRO CC(C)(C)C(=O)NC[C@](O)(c1ccccn1)[C@@H]1CCC[N@H+](Cc2ccc(F)c(F)c2)C1 ZINC000257201415 568665750 /nfs/dbraw/zinc/66/57/50/568665750.db2.gz AHQLHOFDFITKKU-HOYKHHGWSA-N 1 0 431.527 3.622 40 0 IHABRO CC(C)c1ccc(NC(=O)CN2CC[C@@]3(CCC[N@@H+]3CCc3ccccc3)[C@@H](O)C2)cc1 ZINC000257213906 568671628 /nfs/dbraw/zinc/67/16/28/568671628.db2.gz CJPRDKBIDRRFBR-BDYUSTAISA-N 1 0 435.612 3.892 40 0 IHABRO CCn1cc(S(=O)(=O)N2CC[C@@H](c3cc(Nc4ccc(F)cc4)cc(C)[nH+]3)C2)c(C)n1 ZINC000257224584 568676498 /nfs/dbraw/zinc/67/64/98/568676498.db2.gz FCKOXJJFEBHTNQ-QGZVFWFLSA-N 1 0 443.548 3.976 40 0 IHABRO Cc1csc(Nc2cc(C)nc([C@H]3CN(C(=O)CC4(O)CCCCC4)CCO3)c2)n1 ZINC000257225750 568677036 /nfs/dbraw/zinc/67/70/36/568677036.db2.gz FHOXFIWSWLRXGT-LJQANCHMSA-N 1 0 430.574 3.884 40 0 IHABRO Cc1nccn1-c1cccc([C@H]2CCCN2C(=O)COc2ccc(C[NH+]3CCCC3)cc2)n1 ZINC000257249124 568688066 /nfs/dbraw/zinc/68/80/66/568688066.db2.gz JGXAEOZRKXBTBA-XMMPIXPASA-N 1 0 445.567 3.914 40 0 IHABRO CCc1nccn1-c1cccc([C@@H]2CCCN2C(=O)C2CC[NH+](Cc3cccnc3)CC2)n1 ZINC000257253355 568690207 /nfs/dbraw/zinc/69/02/07/568690207.db2.gz JYNWPZVMYYRNMH-QHCPKHFHSA-N 1 0 444.583 3.800 40 0 IHABRO COc1cccc(-c2cnc(N(C)C)nc2[C@@H]2CC[N@H+](Cc3cccnc3N(C)C)C2)c1 ZINC000257263179 568694660 /nfs/dbraw/zinc/69/46/60/568694660.db2.gz LOTPGJADZWCHQS-LJQANCHMSA-N 1 0 432.572 3.669 40 0 IHABRO C[N@H+](CC(=O)N1CC[C@H](Oc2ccccc2)[C@@H](CC(=O)N2CCCCC2)C1)C1CCCC1 ZINC000257264285 568695251 /nfs/dbraw/zinc/69/52/51/568695251.db2.gz LTSDCARHKMURRR-URXFXBBRSA-N 1 0 441.616 3.560 40 0 IHABRO c1cc2c(C[C@H]3COCC[N@@H+](Cc4cccc(OCc5ccccn5)c4)C3)cccn2n1 ZINC000257286942 568705236 /nfs/dbraw/zinc/70/52/36/568705236.db2.gz PNSQHPHLAQKBJY-JOCHJYFZSA-N 1 0 428.536 3.999 40 0 IHABRO O=C(c1ccccc1C[NH+]1CCCCC1)N1CCOC[C@@H](Cc2nccn3cccc23)C1 ZINC000257295585 568709158 /nfs/dbraw/zinc/70/91/58/568709158.db2.gz QYZYYECFQHRLFB-NRFANRHFSA-N 1 0 432.568 3.652 40 0 IHABRO CCn1cc(NC(=O)CN2CC3(C2)CO[C@@H]2c4ccc(C)cc4OC(C)(C)[C@H]2C3)c(C)n1 ZINC000257318047 568719156 /nfs/dbraw/zinc/71/91/56/568719156.db2.gz VMFXJSVNNSLIDK-WMZHIEFXSA-N 1 0 438.572 3.709 40 0 IHABRO Cc1cc(Nc2cccc(F)c2)cc([C@H]2CCCN(S(=O)(=O)c3cn(C)cn3)C2)[nH+]1 ZINC000257327412 568723028 /nfs/dbraw/zinc/72/30/28/568723028.db2.gz XBFNOPVHIIOPPF-INIZCTEOSA-N 1 0 429.521 3.575 40 0 IHABRO COc1ccc(C[N@@H+]2Cc3c(=O)n(C)[n-]c3C3(CC[NH+](Cc4ccccc4)CC3)C2)cc1 ZINC000306127931 568764891 /nfs/dbraw/zinc/76/48/91/568764891.db2.gz GLAHCPAEWLOOCN-UHFFFAOYSA-N 1 0 432.568 3.684 40 0 IHABRO c1csc(CN2CCC3(CC2)Oc2ccccc2-c2c3cnn2CC[NH+]2CCCC2)n1 ZINC000306131521 568766720 /nfs/dbraw/zinc/76/67/20/568766720.db2.gz KHNPJPAYQLBHBX-UHFFFAOYSA-N 1 0 435.597 3.986 40 0 IHABRO O=C1N(Cc2ccncc2)CCO[C@@]12C[N@H+](Cc1ccccc1Cl)C[C@H]2c1cccnc1 ZINC000306137472 568770253 /nfs/dbraw/zinc/77/02/53/568770253.db2.gz QXHLOHRQTQHRIS-WIOPSUGQSA-N 1 0 448.954 3.527 40 0 IHABRO Cc1cc2c(c(C)c1)NC(=O)[C@]21[C@H]2C(=O)N(c3cccc(Cl)c3C)C(=O)[C@@H]2[C@H]2CCC[N@@H+]21 ZINC000101351933 568799127 /nfs/dbraw/zinc/79/91/27/568799127.db2.gz YPHXLCSUUWHSJE-KYCQWFEFSA-N 1 0 449.938 3.696 40 0 IHABRO C[NH+](C)CCCNc1nc(Nc2c(F)cccc2C(F)(F)F)cc(-c2ccncc2)n1 ZINC000329053888 568810468 /nfs/dbraw/zinc/81/04/68/568810468.db2.gz VHGZDABJSSXLKG-UHFFFAOYSA-N 1 0 434.441 3.648 40 0 IHABRO Cc1ccccc1CNc1cc(-c2cccc(OC(F)(F)F)c2)nc(NCC[NH+](C)C)n1 ZINC000329071607 568811219 /nfs/dbraw/zinc/81/12/19/568811219.db2.gz ZRKZTFPGCWEUKV-UHFFFAOYSA-N 1 0 445.489 3.780 40 0 IHABRO O=S1(=O)CC[C@@H](N(CC[NH2+]Cc2ccccc2Cl)Cc2ccccc2Cl)C1 ZINC000575420897 568863024 /nfs/dbraw/zinc/86/30/24/568863024.db2.gz KWZJJPYXUNQCFC-GOSISDBHSA-N 1 0 427.397 3.772 40 0 IHABRO O=C(CCc1nc2ccccc2c(=O)[nH]1)N1CCCC2=C[C@H]3C[C@H](C[N@@H+]4CCCC[C@H]34)[C@H]21 ZINC000257198536 568921569 /nfs/dbraw/zinc/92/15/69/568921569.db2.gz BYQRZZAKUKCZOI-BBVKZKKFSA-N 1 0 432.568 3.690 40 0 IHABRO COc1cccc2c(O)c(C(=O)N3CCCC4=C[C@H]5C[C@H](C[N@@H+]6CCCC[C@H]56)[C@H]43)cnc12 ZINC000257198871 568921610 /nfs/dbraw/zinc/92/16/10/568921610.db2.gz KLBWCGJSKVOXMZ-WQNDALKBSA-N 1 0 433.552 3.984 40 0 IHABRO COc1cc(C)c(C[N@@H+]2CC[C@H](c3nc(N(C)C)ncc3-c3cncnc3)C2)c(C)c1C ZINC000019695051 569229463 /nfs/dbraw/zinc/22/94/63/569229463.db2.gz WBTNLGXDLMABHS-IBGZPJMESA-N 1 0 432.572 3.923 40 0 IHABRO COc1ccc(NC(=O)c2cnc(C)nc2CC2CC[NH+](CC3=CCCOC3)CC2)cc1 ZINC000019757199 569236974 /nfs/dbraw/zinc/23/69/74/569236974.db2.gz RQUSUHSRDRAVQQ-UHFFFAOYSA-N 1 0 436.556 3.647 40 0 IHABRO CC(C)(C)OC(=O)N[C@@]1(C[NH3+])[C@H](c2ccccc2)[C@@H]1S(=O)(=O)c1ccc(Cl)cc1 ZINC000218058907 569456207 /nfs/dbraw/zinc/45/62/07/569456207.db2.gz WAPZTEYKJAHIHL-LQWHRVPQSA-N 1 0 436.961 3.502 40 0 IHABRO CC(C)(C)OC(=O)N[C@@]1(C[NH3+])[C@@H](c2ccc(Cl)cc2)[C@@H]1S(=O)(=O)c1ccccc1 ZINC000218633935 569458907 /nfs/dbraw/zinc/45/89/07/569458907.db2.gz OFWVXHUKENCCBU-WFXMLNOXSA-N 1 0 436.961 3.502 40 0 IHABRO C[NH+](C)CCCNc1nc(Nc2ccc(N3CCOCC3)cc2)cc(-c2ccccc2)n1 ZINC000329072090 569582875 /nfs/dbraw/zinc/58/28/75/569582875.db2.gz ZUNOWJKPJAFBBS-UHFFFAOYSA-N 1 0 432.572 4.087 40 0 IHABRO CC1=C[C@@H](C[NH+]2CCC(C(N)=O)CC2)[C@H](C(C)C)C[C@H]1Cc1nnc(-c2cccnc2)o1 ZINC000030882930 291365919 /nfs/dbraw/zinc/36/59/19/291365919.db2.gz OBUCUZOGXCBKBC-FKBYEOEOSA-N 1 0 437.588 3.726 40 0 biogenic,in-vitro IHABRO Cn1nc(-c2ccc(F)cc2)cc1[C@H]1C[N@@H+]2CC[C@H]1C[C@@H]2CNC(=O)COc1ccccc1 ZINC000012602090 291374472 /nfs/dbraw/zinc/37/44/72/291374472.db2.gz RJWLQCQACMEKIR-WPYKKVEZSA-N 1 0 448.542 3.599 40 0 biogenic,in-vitro IHABRO CCOc1ccc(C[N@@H+]2CCC[C@@H]([C@@H]3C[C@H](C(F)(F)F)n4ncnc4N3)C2)cc1OC ZINC000012182118 520971081 /nfs/dbraw/zinc/97/10/81/520971081.db2.gz GUMSRHAIURXJMJ-JTDSTZFVSA-N 1 0 439.482 3.885 40 0 IHABRO CCOc1cccc(C[NH2+]CCc2ccc(S(N)(=O)=O)cc2)c1OCc1ccccc1 ZINC000022076880 521363803 /nfs/dbraw/zinc/36/38/03/521363803.db2.gz OKYKJBLYPJKHSB-UHFFFAOYSA-N 1 0 440.565 3.644 40 0 IHABRO CN1CCC([N@H+]2C[C@H]3C[C@H](Cn4c(=O)c(-c5ccc(OC(F)(F)F)cc5)ccc43)C2)CC1 ZINC000020503239 523771031 /nfs/dbraw/zinc/77/10/31/523771031.db2.gz YJDAMFYEVSXTSM-FUHWJXTLSA-N 1 0 447.501 3.927 40 0 biogenic,in-vitro IHABRO COCC[NH2+][C@@H]1C[C@@H]2c3[nH]c4ccccc4c3C[C@@H](C(=O)OC)N2[C@H](c2ccccc2)C1 ZINC000012603068 523961008 /nfs/dbraw/zinc/96/10/08/523961008.db2.gz ZAHIGXYCXFKMQQ-ABQRKTDGSA-N 1 0 433.552 3.748 40 0 biogenic,in-vitro IHABRO C[C@H]1CC[C@@H]2[N@H+](C1)C[C@H]1[C@@H]3C[C@H]4[C@@H](C[C@H](O)[C@H]5C[C@@H](O)CC[C@]45C)[C@@H]3CC[C@H]1[C@]2(C)O ZINC000070673654 524374533 /nfs/dbraw/zinc/37/45/33/524374533.db2.gz IUKLSMSEHKDIIP-DMZHGTMBSA-N 1 0 431.661 3.678 40 0 biogenic IHABRO Cc1c(Br)cccc1Nc1cc(C(F)(F)F)nc(NCCC[NH+](C)C)n1 ZINC000329011497 525529106 /nfs/dbraw/zinc/52/91/06/525529106.db2.gz MFSOEQWXWDMBRI-UHFFFAOYSA-N 1 0 432.288 3.517 40 0 IHABRO Cc1ccc([C@@H](C)CC[NH+]2CCN(c3c(F)cccc3[C@H](O)c3nccn3C)CC2)o1 ZINC000012143403 525680329 /nfs/dbraw/zinc/68/03/29/525680329.db2.gz VHJGYNMETPVMRE-SBUREZEXSA-N 1 0 426.536 3.858 40 0 IHABRO O=S(=O)(c1ccc(Br)cc1)n1c2ccccc2nc1CC[NH+]1CCCC1 ZINC000035314138 527269791 /nfs/dbraw/zinc/26/97/91/527269791.db2.gz WSHRIEQXCCNMQJ-UHFFFAOYSA-N 1 0 434.359 3.674 40 0 IHABRO Cn1nc(-c2ccc(F)cc2)cc1C[NH+]1CCC(NC(=O)c2cc(C(C)(C)C)n[nH]2)CC1 ZINC000019083711 527536526 /nfs/dbraw/zinc/53/65/26/527536526.db2.gz KYNBVGKPVQQNAJ-UHFFFAOYSA-N 1 0 438.551 3.641 40 0 IHABRO Cc1cccc2cc(CN(Cc3cccs3)C(=S)NCCC[NH+](C)C)c(=O)[nH]c12 ZINC000006443547 556087590 /nfs/dbraw/zinc/08/75/90/556087590.db2.gz WSAZIMWMAAITGO-UHFFFAOYSA-N 1 0 428.627 3.726 40 0 IHABRO CCCn1ncc(C[NH+]2CCC3(C[C@@]4(CO3)NC(=O)c3cc(Cl)ccc3N4)CC2)c1C ZINC000012085565 556399422 /nfs/dbraw/zinc/39/94/22/556399422.db2.gz KHFIUFISEHEPJG-QHCPKHFHSA-N 1 0 443.979 3.562 40 0 IHABRO CCOc1cc(C[NH2+]C23CC4CC(CC(C4)C2)C3)c(Br)cc1OCC(N)=O ZINC000036612887 556511104 /nfs/dbraw/zinc/51/11/04/556511104.db2.gz ARQHFEGOEYHMNG-UHFFFAOYSA-N 1 0 437.378 3.770 40 0 IHABRO CC1CC[NH+](Cc2ccc(C(=O)N3CCN(Cc4ccc5c(c4)OCO5)CC3)cc2)CC1 ZINC000038852689 556625085 /nfs/dbraw/zinc/62/50/85/556625085.db2.gz JRBPQGCMAYRSDB-UHFFFAOYSA-N 1 0 435.568 3.605 40 0 IHABRO CC[C@@H](C(=O)NCc1ccc(C[NH+]2CCCCC2)cc1)N(c1ccccc1)S(C)(=O)=O ZINC000044875057 556673989 /nfs/dbraw/zinc/67/39/89/556673989.db2.gz DCSIDPOHFWKHBW-QHCPKHFHSA-N 1 0 443.613 3.534 40 0 IHABRO C[C@H]1CC[C@@H]2[N@H+](C1)C[C@H]1[C@@H]3C[C@H]4[C@@H](CC(=O)[C@@H]5C[C@H](O)CC[C@]45C)[C@@H]3CC[C@@H]1[C@]2(C)O ZINC000137831036 556698413 /nfs/dbraw/zinc/69/84/13/556698413.db2.gz IQDIERHFZVCNRZ-BJAKPFDMSA-N 1 0 429.645 3.886 40 0 IHABRO Cc1cc2n(n1)[C@@H](C(F)F)C[C@@H]([C@@H]1CCCN(C(=O)c3ccc(C[NH+](C)C)cc3)C1)N2 ZINC000019128200 556703864 /nfs/dbraw/zinc/70/38/64/556703864.db2.gz TYYZTPDXPRVJFY-HSALFYBXSA-N 1 0 431.531 3.796 40 0 IHABRO Cc1ccc(C[N@@H+]2CCC[C@H]2c2c(-c3ccnc(N4CCCC4)n3)cnn2CCO)cc1C ZINC000019213975 556711114 /nfs/dbraw/zinc/71/11/14/556711114.db2.gz TYVZSVMCQIQEAD-DEOSSOPVSA-N 1 0 446.599 3.887 40 0 IHABRO CC(=O)NCCCOc1ccc(C[NH+]2CCC(O)(COc3cccc(Cl)c3)CC2)cc1 ZINC000257251959 556711701 /nfs/dbraw/zinc/71/17/01/556711701.db2.gz JTAHYEFHCGTGAL-UHFFFAOYSA-N 1 0 446.975 3.651 40 0 IHABRO Cc1ccc2c(c1)[C@@H](O)CC1(CC[NH+](C[C@@H](O)c3ccc(N4CCCC4=O)cc3)CC1)O2 ZINC000019219255 556713841 /nfs/dbraw/zinc/71/38/41/556713841.db2.gz MMWNFJZEJZJHQC-XZOQPEGZSA-N 1 0 436.552 3.506 40 0 IHABRO Cc1ccsc1C[N@@H+]1CCc2nc([C@H]3CCCN3C(=O)c3cccs3)[nH]c(=O)c2C1 ZINC000019238695 556724130 /nfs/dbraw/zinc/72/41/30/556724130.db2.gz GMLSITAEFFMDFF-QGZVFWFLSA-N 1 0 440.594 3.737 40 0 IHABRO Cc1nc(C[C@H]([NH2+]Cc2ccc(N3CCCC3=O)cc2)c2ccc(Cl)cc2)cc(=O)[nH]1 ZINC000019285339 556727248 /nfs/dbraw/zinc/72/72/48/556727248.db2.gz ZYZZEMOZXWZURB-QFIPXVFZSA-N 1 0 436.943 3.932 40 0 IHABRO O=C(c1cccs1)N1CCC[C@@H]1c1nc2c(c(=O)[nH]1)C[N@H+](CC1CCCCC1)CC2 ZINC000019342674 556740327 /nfs/dbraw/zinc/74/03/27/556740327.db2.gz GQLACPRGARQOAZ-LJQANCHMSA-N 1 0 426.586 3.747 40 0 IHABRO O=C(c1ccccc1F)N1CCC[C@@H]1c1nc2c(c(=O)[nH]1)C[N@H+](CC1CCCCC1)CC2 ZINC000019347547 556743112 /nfs/dbraw/zinc/74/31/12/556743112.db2.gz LEFSQZZDIARJCO-JOCHJYFZSA-N 1 0 438.547 3.825 40 0 IHABRO O=C(NCc1ccncc1)c1cc([C@H]2CCC[N@H+](Cc3ccnc4ccccc34)C2)no1 ZINC000019376087 556751856 /nfs/dbraw/zinc/75/18/56/556751856.db2.gz CKPVEKDAEPSHQH-FQEVSTJZSA-N 1 0 427.508 3.927 40 0 IHABRO COc1cccc2[nH]c(C(=O)N3CCCC[C@H]3c3nc4c(c(=O)[nH]3)CC[N@@H+](C(C)C)C4)cc21 ZINC000019448355 556757482 /nfs/dbraw/zinc/75/74/82/556757482.db2.gz UNYNQPLFCAAEGP-NRFANRHFSA-N 1 0 449.555 3.806 40 0 IHABRO CC(C)n1cc(C[N@@H+]2C[C@@H](c3cccnc3)[C@]3(C2)COCCC(=O)N3)c2ccc(F)cc21 ZINC000019454779 556764945 /nfs/dbraw/zinc/76/49/45/556764945.db2.gz MMTAABFLMFSKIO-DHLKQENFSA-N 1 0 436.531 3.631 40 0 IHABRO CC1CCC([N@@H+]2CCc3nc([C@H]4CCCN(C(=O)c5cccnc5)C4)[nH]c(=O)c3C2)CC1 ZINC000019495966 556768878 /nfs/dbraw/zinc/76/88/78/556768878.db2.gz AFLFRPOTURDVCM-SYYJFZTOSA-N 1 0 435.572 3.534 40 0 IHABRO COc1cccc(C[N@@H+]2CCC[C@@H](c3cc(C(=O)N4CCC(C)CC4)on3)C2)c1OC ZINC000019496754 556769100 /nfs/dbraw/zinc/76/91/00/556769100.db2.gz AWQIEMHJCPZYPW-GOSISDBHSA-N 1 0 427.545 3.944 40 0 IHABRO CCN(CC[NH+](C)C)c1nc(-c2ccncc2)nc2c1CN(Cc1ccc(F)cc1)CC2 ZINC000019526591 556784797 /nfs/dbraw/zinc/78/47/97/556784797.db2.gz TYAQIZBZDFZNHH-UHFFFAOYSA-N 1 0 434.563 3.624 40 0 IHABRO CCNC(=O)[C@]1(Cc2ccccc2-c2cccnc2)CCC[N@H+](Cc2cnn(CC)c2)C1 ZINC000019528759 556789165 /nfs/dbraw/zinc/78/91/65/556789165.db2.gz VTHNQNDSJHIJEG-SANMLTNESA-N 1 0 431.584 3.926 40 0 IHABRO COc1ccc(C[N@@H+]2CCC[C@H](c3n[nH]cc3-c3ccnc(N4CCCC4)n3)C2)cc1OC ZINC000019560971 556802372 /nfs/dbraw/zinc/80/23/72/556802372.db2.gz LNGMDRYALJOGAE-IBGZPJMESA-N 1 0 448.571 3.864 40 0 IHABRO Cc1c(C[N@H+]2C[C@H](C(=O)N(C)C)[C@@H](c3ccnc(N4CCCCC4)n3)C2)[nH]c2ccccc12 ZINC000019565937 556806429 /nfs/dbraw/zinc/80/64/29/556806429.db2.gz QBTFYRCQSILKBM-SFTDATJTSA-N 1 0 446.599 3.560 40 0 IHABRO COc1cccc([C@@H]2CN(C(=O)C[N@@H+]3CC[C@H]4CCCC[C@@H]4C3)C[C@H]2c2csnn2)c1 ZINC000019566036 556806508 /nfs/dbraw/zinc/80/65/08/556806508.db2.gz CSKWEIGZPNEZTK-CMCXCUNFSA-N 1 0 440.613 3.768 40 0 IHABRO COc1cccc([C@@H]2C[N@H+](Cc3cnc(N4CCCCC4)nc3)C[C@]23CCCCC(=O)N3)c1 ZINC000019566132 556806934 /nfs/dbraw/zinc/80/69/34/556806934.db2.gz WAHSDQHIWVYLOK-JYFHCDHNSA-N 1 0 449.599 3.504 40 0 IHABRO CN(C)c1cccc(C(=O)N2CCCC[C@H]2c2nc3c(c(=O)[nH]2)CC[N@@H+](C2CCCC2)C3)c1 ZINC000019585051 556822147 /nfs/dbraw/zinc/82/21/47/556822147.db2.gz KZJCSONGBVUGLE-QHCPKHFHSA-N 1 0 449.599 3.916 40 0 IHABRO COc1cccc(C[N@@H+]2CCN(C)C(=O)[C@@H](Cc3ccc(-c4cccnc4)cc3)C2)c1OC ZINC000019589457 556824311 /nfs/dbraw/zinc/82/43/11/556824311.db2.gz KLTRNNFBJJEBSJ-DEOSSOPVSA-N 1 0 445.563 3.899 40 0 IHABRO CNC(=O)[C@@]1(Cc2ccc(-c3ccncc3)cc2)CC[N@H+](Cc2ccc(OC)cc2OC)C1 ZINC000019591704 556827531 /nfs/dbraw/zinc/82/75/31/556827531.db2.gz HZWMTRYTBPZNPI-HHHXNRCGSA-N 1 0 445.563 3.947 40 0 IHABRO COc1cc(C[N@@H+]2CCC[C@@H](c3n[nH]cc3-c3ccnc(N4CCCC4)n3)C2)cc(OC)c1 ZINC000019595099 556830633 /nfs/dbraw/zinc/83/06/33/556830633.db2.gz UTRJYKDWDFDSKO-LJQANCHMSA-N 1 0 448.571 3.864 40 0 IHABRO CC[N@@H+]1CCC[C@H]1CN(Cc1cc2cc(OC)ccc2[nH]c1=O)C(=O)NCc1ccccc1 ZINC000008617339 556841789 /nfs/dbraw/zinc/84/17/89/556841789.db2.gz BRJIZRMLCXFHJL-QFIPXVFZSA-N 1 0 448.567 3.733 40 0 IHABRO O=C(CC[NH+]1CCC(c2ccc(Cc3cccc(Cl)c3)cn2)CC1)N1CCOCC1 ZINC000019690269 556845925 /nfs/dbraw/zinc/84/59/25/556845925.db2.gz VWWUCNBVUDHIQO-UHFFFAOYSA-N 1 0 427.976 3.754 40 0 IHABRO COCCOc1cccc(C[N@@H+]2CCC[C@H](c3nc(-c4ccccc4)c(C(N)=O)[nH]3)C2)c1 ZINC000019698991 556858356 /nfs/dbraw/zinc/85/83/56/556858356.db2.gz DZXJZYXSYKRTFI-FQEVSTJZSA-N 1 0 434.540 3.580 40 0 IHABRO C[C@@H]1CCC[N@H+](CCC(=O)N2CCC(c3ccc(C(=O)NC4CCCC4)cn3)CC2)C1 ZINC000019705865 556863356 /nfs/dbraw/zinc/86/33/56/556863356.db2.gz OMANCUDKWVIMDX-LJQANCHMSA-N 1 0 426.605 3.582 40 0 IHABRO CC(=O)N1CCc2nc([C@@H]3CCC[N@@H+](C)C3)nc(NCCCc3ccccc3Cl)c2C1 ZINC000019711308 556875435 /nfs/dbraw/zinc/87/54/35/556875435.db2.gz GBSHXPOEQRECMA-LJQANCHMSA-N 1 0 442.007 3.889 40 0 IHABRO CC1CC[NH+](CCC(=O)N2CCCC[C@H]2c2cc(C(F)(F)F)c3c(N)n[nH]c3n2)CC1 ZINC000019743429 556887995 /nfs/dbraw/zinc/88/79/95/556887995.db2.gz OBOYRBWWRYAMIU-INIZCTEOSA-N 1 0 438.498 3.735 40 0 IHABRO C[C@]1(C2CC[NH+](CC(=O)N3CCCCC3)CC2)CCCCN(CCc2ccccc2)C1=O ZINC000019744118 556889664 /nfs/dbraw/zinc/88/96/64/556889664.db2.gz RNKGPOPFSFXPAZ-HHHXNRCGSA-N 1 0 439.644 3.972 40 0 IHABRO CC(C)c1ncc(C[NH+]2CCC(Cc3nn(C)cc3C(=O)NCc3ccccc3)CC2)cn1 ZINC000019756713 556900741 /nfs/dbraw/zinc/90/07/41/556900741.db2.gz OGYMBEUQUSFIEW-UHFFFAOYSA-N 1 0 446.599 3.718 40 0 IHABRO CC[NH+](CC)CC(=O)N1CC[C@@H](c2cc(C(=O)Nc3nccs3)c3ccccc3n2)C1 ZINC000019756925 556901053 /nfs/dbraw/zinc/90/10/53/556901053.db2.gz PUJUYAFJKCBYBG-MRXNPFEDSA-N 1 0 437.569 3.601 40 0 IHABRO CC[NH+](CC)CC(=O)N1CC[C@H](c2cc(C(=O)Nc3nccs3)c3ccccc3n2)C1 ZINC000019756927 556901093 /nfs/dbraw/zinc/90/10/93/556901093.db2.gz PUJUYAFJKCBYBG-INIZCTEOSA-N 1 0 437.569 3.601 40 0 IHABRO CCN(CC)C(=O)C[N@@H+]1CC[C@H](c2cc(C(=O)Nc3nccs3)c3ccccc3n2)C1 ZINC000019760943 556904324 /nfs/dbraw/zinc/90/43/24/556904324.db2.gz CTSYUYCHWXWPMJ-INIZCTEOSA-N 1 0 437.569 3.601 40 0 IHABRO COc1ccc(-c2ncc(C[N@@H+]3CC[C@@H](c4cc(C(N)=O)c5ccccc5n4)C3)cn2)cc1 ZINC000019761914 556905934 /nfs/dbraw/zinc/90/59/34/556905934.db2.gz RELJHKCWLMWACQ-LJQANCHMSA-N 1 0 439.519 3.789 40 0 IHABRO CNC(=O)c1cc([C@@H]2CC[N@H+](Cc3c[nH]nc3-c3cccc(OC)c3)C2)nc2ccccc21 ZINC000019761945 556906022 /nfs/dbraw/zinc/90/60/22/556906022.db2.gz ANWDXDLXLVWUTN-GOSISDBHSA-N 1 0 441.535 3.983 40 0 IHABRO CCC(=O)N1CCc2cc([C@@H](O)C[N@@H+]3CCC[C@](O)(c4ccc(F)cc4)CC3)ccc21 ZINC000072343045 556915050 /nfs/dbraw/zinc/91/50/50/556915050.db2.gz IKSYYFFPOGVAQM-UKILVPOCSA-N 1 0 426.532 3.532 40 0 IHABRO CNC(=O)c1sc2ccccc2c1[C@H]1CC[N@H+](Cc2cc3c(cc2C)n(C)c(=O)n3C)C1 ZINC000072352322 556923840 /nfs/dbraw/zinc/92/38/40/556923840.db2.gz LNOACZNYAJSGCE-INIZCTEOSA-N 1 0 448.592 3.749 40 0 IHABRO Cc1ncc(C[N@@H+]2CCCC[C@H]2Cc2c3ccccc3sc2C(=O)NCCO)s1 ZINC000072370504 556934998 /nfs/dbraw/zinc/93/49/98/556934998.db2.gz QKYWPLRIIPVFMT-INIZCTEOSA-N 1 0 429.611 3.986 40 0 IHABRO COc1ccc(/C=[N+]2\NC(=O)[C@@H](NC(=O)c3ccc(C)cc3)[C@H]2c2ccc(Cl)cc2)cc1 ZINC000409059134 556936383 /nfs/dbraw/zinc/93/63/83/556936383.db2.gz PRNDNAUDSLZJGG-LMOLPZMTSA-O 1 0 448.930 3.673 40 0 IHABRO Cc1ccc(C(=O)N[C@@H]2C(=O)N/[N+](=C\c3ccc(Cl)cc3)[C@H]2c2ccc(C)cc2)cc1 ZINC000409055819 556939088 /nfs/dbraw/zinc/93/90/88/556939088.db2.gz FFUKPRHISPWVGE-WAUWHALJSA-O 1 0 432.931 3.973 40 0 IHABRO Cc1ccc(C(=O)N[C@H]2C(=O)N/[N+](=C\c3ccc(Cl)cc3)[C@H]2c2ccc(C)cc2)cc1 ZINC000409055820 556939162 /nfs/dbraw/zinc/93/91/62/556939162.db2.gz FFUKPRHISPWVGE-WSBKAMHLSA-O 1 0 432.931 3.973 40 0 IHABRO Cc1ccc(C(=O)N[C@@H]2C(=O)N/[N+](=C\c3ccc(F)cc3)[C@@H]2c2ccc(Cl)cc2)cc1 ZINC000409062166 556939895 /nfs/dbraw/zinc/93/98/95/556939895.db2.gz OVSWFDDZCNFDSA-NGTVUAHZSA-O 1 0 436.894 3.804 40 0 IHABRO Cc1cccc(C(=O)N[C@@H]2C(=O)N/[N+](=C\c3ccc(F)cc3)[C@@H]2c2ccc(Cl)cc2)c1 ZINC000409073786 556946810 /nfs/dbraw/zinc/94/68/10/556946810.db2.gz TUNJUACKVGHJOB-NGTVUAHZSA-O 1 0 436.894 3.804 40 0 IHABRO Cc1cc(Nc2cnccn2)cc([C@H]2CCCN(C(=O)CN3CCc4ccccc4C3)C2)[nH+]1 ZINC000072374936 556949367 /nfs/dbraw/zinc/94/93/67/556949367.db2.gz ZIFDFBOBAOCCHS-QFIPXVFZSA-N 1 0 442.567 3.688 40 0 IHABRO COc1ncc([C@]2(O)CC[C@H]3C[N@H+](Cc4ccc(OC5CCCC5)cc4)C[C@H]32)c(OC)n1 ZINC000072392634 556963986 /nfs/dbraw/zinc/96/39/86/556963986.db2.gz DISBXXMMHNGWED-QRJOEMBSSA-N 1 0 439.556 3.545 40 0 IHABRO Cc1cc(C)c(C(=O)NC2CC[NH+](CC3(c4ccc(Cl)cc4)CCC3)CC2)c(=O)[nH]1 ZINC000072393390 556964360 /nfs/dbraw/zinc/96/43/60/556964360.db2.gz UKYBANOBXGPJSZ-UHFFFAOYSA-N 1 0 427.976 3.961 40 0 IHABRO O=C(CC1CCOCC1)N[C@@H]1c2ccccc2[C@@H]2C[N@H+](CCOc3cccc(F)c3)C[C@@H]21 ZINC000585109755 557041730 /nfs/dbraw/zinc/04/17/30/557041730.db2.gz PORFLIIDFAHUCC-KYPHJKQUSA-N 1 0 438.543 3.908 40 0 IHABRO Cc1noc(C)c1C(=O)NC[C@@H]1CC[C@@H]2CN(C(=O)c3ccccc3)c3ccccc3C[N@@H+]21 ZINC000585110136 557043147 /nfs/dbraw/zinc/04/31/47/557043147.db2.gz NMBWSBITNVBAJJ-FCHUYYIVSA-N 1 0 444.535 3.715 40 0 IHABRO CCOC(=O)c1[nH]c2cc(OC)c(OC)cc2c1NC(=O)[C@@H](C)[NH+]1C[C@@H](C)C[C@H](C)C1 ZINC000005067096 557045694 /nfs/dbraw/zinc/04/56/94/557045694.db2.gz ZEXLUBLZRNFVBG-SOUVJXGZSA-N 1 0 431.533 3.667 40 0 IHABRO CN(c1ccccc1)S(=O)(=O)c1cccc(C(=O)NCCC[NH+]2CCCCCC2)c1 ZINC000023548905 557097394 /nfs/dbraw/zinc/09/73/94/557097394.db2.gz MUFYVQHNPKOCBX-UHFFFAOYSA-N 1 0 429.586 3.508 40 0 IHABRO C[C@H]1CC[C@H]2[N@H+](C1)C[C@H]1[C@H]3C[C@@H]4[C@H](C[C@H](O)[C@H]5C[C@@H](O)CC[C@]45C)[C@@H]3CC[C@H]1[C@]2(C)O ZINC000085885381 557104049 /nfs/dbraw/zinc/10/40/49/557104049.db2.gz IUKLSMSEHKDIIP-WWDZCZAESA-N 1 0 431.661 3.678 40 0 IHABRO C[C@@H]1CC[C@@H]2[N@H+](C1)C[C@H]1[C@@H]3C[C@H]4[C@@H](CC(=O)[C@H]5C[C@@H](O)CC[C@]45C)[C@@H]3CC[C@@H]1[C@]2(C)O ZINC000247643281 557163048 /nfs/dbraw/zinc/16/30/48/557163048.db2.gz IQDIERHFZVCNRZ-JQPZYHRRSA-N 1 0 429.645 3.886 40 0 biogenic IHABRO COc1ccc(C[NH+]2CCC3(C[C@@H](CC(=O)N4CCOCC4)c4ccccc43)CC2)cc1 ZINC000096052814 557166056 /nfs/dbraw/zinc/16/60/56/557166056.db2.gz PGMAHOYYWOEMCD-JOCHJYFZSA-N 1 0 434.580 3.965 40 0 IHABRO COc1ccc(C[NH+]2CCC3(C[C@H](CC(=O)N4CCN(C)CC4)c4ccccc43)CC2)cc1 ZINC000096052940 557166428 /nfs/dbraw/zinc/16/64/28/557166428.db2.gz DNRREPBVDHTBMY-QHCPKHFHSA-N 1 0 447.623 3.880 40 0 IHABRO C[NH+]1CCN(c2ccc3c(c2)onc3-c2ncc(C(=O)NCCc3ccccc3)s2)CC1 ZINC000096154591 557178698 /nfs/dbraw/zinc/17/86/98/557178698.db2.gz ZGLUBNKDYCTPSP-UHFFFAOYSA-N 1 0 447.564 3.676 40 0 IHABRO C[N@H+](Cc1ccc(F)cc1)[C@@H]1[C@@H](O)[C@H](Oc2ccccc2)C[C@H]1NC(=O)OC(C)(C)C ZINC000585262453 557202245 /nfs/dbraw/zinc/20/22/45/557202245.db2.gz QJPWGODVNBNYBI-CZYKHXBRSA-N 1 0 430.520 3.732 40 0 IHABRO OC[C@@H](O)C[NH+]1CCC(c2ccnc(Nc3ncc(-c4ccccc4F)s3)c2)CC1 ZINC000585262827 557203311 /nfs/dbraw/zinc/20/33/11/557203311.db2.gz KKFZAPYIMDHLFU-KRWDZBQOSA-N 1 0 428.533 3.620 40 0 IHABRO Cc1ccc(S(=O)(=O)Nc2ccc(C(=O)NCCC[N@H+]3C[C@H](C)C[C@H](C)C3)cc2)cc1 ZINC000010112642 557205230 /nfs/dbraw/zinc/20/52/30/557205230.db2.gz UKTKBKNFYVACGH-BGYRXZFFSA-N 1 0 443.613 3.894 40 0 IHABRO Cc1ccc(OCC2(O)CC[NH+](Cc3cccc(OCCn4ccnc4)c3)CC2)c(C)c1 ZINC000585272177 557216679 /nfs/dbraw/zinc/21/66/79/557216679.db2.gz LPWJQJIVDZEYII-UHFFFAOYSA-N 1 0 435.568 3.985 40 0 IHABRO Cc1ccc(Cl)c(OC[C@@]2(O)C[N@H+](C[C@@]3(O)CC[C@H](C(C)(C)C)CC3)CC[C@@H]2O)c1 ZINC000585287599 557227629 /nfs/dbraw/zinc/22/76/29/557227629.db2.gz PKOGPAZMODUKHH-CJOZULMCSA-N 1 0 440.024 3.792 40 0 IHABRO Cc1nc([C@@H](Cc2c[nH]c3ccccc23)NC(=O)CCC[NH+]2CCCC2)cc(N(C)C)n1 ZINC000057775151 557265019 /nfs/dbraw/zinc/26/50/19/557265019.db2.gz OSGUQWJKTPTNIA-JOCHJYFZSA-N 1 0 434.588 3.608 40 0 IHABRO c1ccc(CCn2nnnc2CN2CC[NH+](C(c3ccccc3)c3ccccc3)CC2)cc1 ZINC000022929881 557274326 /nfs/dbraw/zinc/27/43/26/557274326.db2.gz LHBXRKGXLKCKGP-UHFFFAOYSA-N 1 0 438.579 3.823 40 0 IHABRO Fc1ccc(Cn2nnnc2[C@@H](c2ccccc2F)N2CC[NH+](C3CCCC3)CC2)cc1 ZINC000022929413 557277663 /nfs/dbraw/zinc/27/76/63/557277663.db2.gz KJBVAKONZAKYOO-HSZRJFAPSA-N 1 0 438.526 3.649 40 0 IHABRO Cn1c(SCC[NH+]2CCCC2)nnc1C1CCN(C(=O)Cc2cccc(Cl)c2)CC1 ZINC000013565121 557341985 /nfs/dbraw/zinc/34/19/85/557341985.db2.gz BYEKCZVEQCSIIO-UHFFFAOYSA-N 1 0 448.036 3.605 40 0 IHABRO COc1ccc(-c2noc(CNC(=O)[C@H]3CCC[N@H+](Cc4ccccc4Cl)C3)n2)cc1 ZINC000222595999 557358125 /nfs/dbraw/zinc/35/81/25/557358125.db2.gz HWHVJJIWYIOPAH-SFHVURJKSA-N 1 0 440.931 3.927 40 0 IHABRO COc1ccc(S(=O)(=O)Nc2ccc(N3CC[NH+](C)CC3)cc2)c(Cl)c1Cl ZINC000113935611 557379124 /nfs/dbraw/zinc/37/91/24/557379124.db2.gz FDWRFGXVLMYZPI-UHFFFAOYSA-N 1 0 430.357 3.555 40 0 IHABRO C/C(=C\c1ccccc1)C[NH2+]CCc1nc(-c2ccccc2)ncc1C(=O)N1CCOCC1 ZINC000072352097 557387080 /nfs/dbraw/zinc/38/70/80/557387080.db2.gz PJTYXBUHGVKCMP-DYTRJAOYSA-N 1 0 442.563 3.852 40 0 IHABRO Cc1cc([C@H]2[C@H](c3ccccn3)NC(=S)N2C(C)C)c(C)n1CCC[NH+]1CCOCC1 ZINC000222824075 557390470 /nfs/dbraw/zinc/39/04/70/557390470.db2.gz RRTAQKZWMMGAQP-GOTSBHOMSA-N 1 0 441.645 3.603 40 0 IHABRO C[NH+](C)CCCN1C(=S)N[C@@H](c2ccccn2)[C@@H]1c1cccn1-c1ccc(Cl)cn1 ZINC000223239944 557450223 /nfs/dbraw/zinc/45/02/23/557450223.db2.gz OJIUYWXRKHTAHU-SFTDATJTSA-N 1 0 441.004 3.845 40 0 IHABRO CCCCC[NH+](CCCCC)C[C@@H](C)NC(=O)c1nn(C)cc1I ZINC000019646970 557522689 /nfs/dbraw/zinc/52/26/89/557522689.db2.gz KCWQBHKLRDEIQS-OAHLLOKOSA-N 1 0 448.393 3.825 40 0 IHABRO C[C@@H]1C[C@@H](C)C[NH+](CCCNC(=O)c2cccc(S(=O)(=O)N(C)c3ccccc3)c2)C1 ZINC000224111226 557562558 /nfs/dbraw/zinc/56/25/58/557562558.db2.gz NJDWTRFQGWVDBM-WOJBJXKFSA-N 1 0 443.613 3.610 40 0 IHABRO Cc1cc(C(=O)NCCC[NH+]2CCC(C)CC2)ccc1N(C)S(=O)(=O)c1ccccc1 ZINC000224197807 557574321 /nfs/dbraw/zinc/57/43/21/557574321.db2.gz VEMIEZXXESAXIR-UHFFFAOYSA-N 1 0 443.613 3.672 40 0 IHABRO CCN(c1ccc(C(=O)NCCC[NH+]2CCCCC2)cc1)S(=O)(=O)c1ccccc1 ZINC000224362383 557597925 /nfs/dbraw/zinc/59/79/25/557597925.db2.gz QOYKYHVFLJIRSE-UHFFFAOYSA-N 1 0 429.586 3.508 40 0 IHABRO COc1ccc(C(=O)N/C(=C\c2cccs2)C(=O)NCCC[NH+]2CCC(C)CC2)cc1 ZINC000224511874 557614809 /nfs/dbraw/zinc/61/48/09/557614809.db2.gz OIILQPANQKAOSZ-XLNRJJMWSA-N 1 0 441.597 3.766 40 0 IHABRO CC[C@@H](C(=O)NCc1ccccc1C[NH+]1CCCCC1)N(c1ccccc1)S(C)(=O)=O ZINC000224832441 557656632 /nfs/dbraw/zinc/65/66/32/557656632.db2.gz NDYCJFCHHFSWIG-QHCPKHFHSA-N 1 0 443.613 3.534 40 0 IHABRO COc1cc(NC(=S)N2CC[NH+](C3Cc4ccccc4C3)CC2)c(OC)cc1Cl ZINC000225210763 557700660 /nfs/dbraw/zinc/70/06/60/557700660.db2.gz AIPHUBCIFSUNQJ-UHFFFAOYSA-N 1 0 431.989 3.839 40 0 IHABRO CC[C@@H]1c2ccc(O)c3c2[C@]24CC[N@@H+](C)[C@H]1[C@]21C=C[C@@](OC)([C@@H](C(C)(C)O)C1)[C@]4(C)O3 ZINC000253505437 560037603 /nfs/dbraw/zinc/03/76/03/560037603.db2.gz WFNORGSBXRKKDN-XSSAEXCTSA-N 1 0 425.569 3.725 40 0 biogenic,in-vitro IHABRO O=C(C1CC[NH+](Cc2ccccn2)CC1)N1CCC[C@@H]1c1nc(Cc2ccc(F)cc2)n[nH]1 ZINC000257203279 568666857 /nfs/dbraw/zinc/66/68/57/568666857.db2.gz APIAWKTYCVBETI-JOCHJYFZSA-N 1 0 448.546 3.505 40 0 IHABRO C[N@@H+]1[C@H]2C[C@@]3(C)[C@@H]1CCC[C@H]3N(C(=O)CNC(=O)c1ccccc1)[C@H]2Cc1ccccc1 ZINC000257245676 568686515 /nfs/dbraw/zinc/68/65/15/568686515.db2.gz IQOXFMDZRBORMS-CPASSRBFSA-N 1 0 431.580 3.501 40 0 IHABRO CCc1ccc(C[NH+]2CCC(c3nnc([C@H]4CCCCN4S(=O)(=O)CC)o3)CC2)cc1 ZINC000257247351 568687247 /nfs/dbraw/zinc/68/72/47/568687247.db2.gz IYPCGYJYEDDURV-OAQYLSRUSA-N 1 0 446.617 3.888 40 0 IHABRO O=C(C[N@H+]1CCC[C@@]2(CN(c3ccc(F)cc3)C(=O)O2)CC1)N1CCCc2ccccc21 ZINC000257259877 568692991 /nfs/dbraw/zinc/69/29/91/568692991.db2.gz LAKJXFKTUVCXOK-VWLOTQADSA-N 1 0 437.515 3.986 40 0 IHABRO Cc1cccc(Cc2cccc([C@@H]3CCC[N@H+](Cc4ccnc(N5CCOCC5)n4)C3)n2)c1 ZINC000257262248 568694228 /nfs/dbraw/zinc/69/42/28/568694228.db2.gz LKSIZNLKLNOPFU-HSZRJFAPSA-N 1 0 443.595 3.987 40 0 IHABRO CCc1nc(C)c(C[N@H+]2CCN(CC)C(=O)[C@H](Cc3ccccc3-c3cccnc3)C2)[nH]1 ZINC000257285410 568704427 /nfs/dbraw/zinc/70/44/27/568704427.db2.gz PGZBTSIOFBCNEK-JOCHJYFZSA-N 1 0 431.584 3.866 40 0 IHABRO CN(C)c1ncc(-c2cnn(C)c2)c([C@H]2CC[N@H+](Cc3ccc4c(c3)CC(C)(C)O4)C2)n1 ZINC000257296518 568709788 /nfs/dbraw/zinc/70/97/88/568709788.db2.gz RDEPNBJZWUYSSV-SFHVURJKSA-N 1 0 432.572 3.646 40 0 IHABRO Cc1cccc(CN2CCC[C@H]2c2cc3nc(C)c(CCC(=O)NC4CC4)c(C)n3n2)n1 ZINC000257312631 568716499 /nfs/dbraw/zinc/71/64/99/568716499.db2.gz UOWJIOQOUWQGFZ-QHCPKHFHSA-N 1 0 432.572 3.598 40 0 IHABRO C[N@@H+]1[C@H](Cc2ccccc2)[C@@H]2C[C@@]3(C)[C@H](CCCC[C@@H]13)N2C(=O)CN1CCCCCC1=O ZINC000257315585 568717889 /nfs/dbraw/zinc/71/78/89/568717889.db2.gz VCBKDSVIXPUKNV-KLWMKENUSA-N 1 0 437.628 3.864 40 0 IHABRO O=C(NCCn1nc([C@H]2CCC[N@@H+](Cc3cccc(F)c3F)C2)c2cccnc21)C1CC1 ZINC000257325215 568722421 /nfs/dbraw/zinc/72/24/21/568722421.db2.gz WRYUOUNQTBWKME-SFHVURJKSA-N 1 0 439.510 3.615 40 0 IHABRO CN(CC(=O)N1[C@H]2C[C@@]3(C)[C@@H]1CCCC[C@H]3[NH2+][C@@H]2Cc1ccccc1)Cc1ccccn1 ZINC000257333776 568726114 /nfs/dbraw/zinc/72/61/14/568726114.db2.gz YCZNSJPZABFVDD-AMVJKZIMSA-N 1 0 432.612 3.646 40 0 IHABRO CCn1c2ccc(NC(=O)C[N@H+]3C[C@@H]4[C@@H](Cc5cccc(OC)c5)CC[C@@H]4C3)cc2oc1=O ZINC000257335507 568726732 /nfs/dbraw/zinc/72/67/32/568726732.db2.gz YKLQIHFRUZTEHW-WOIUINJBSA-N 1 0 449.551 3.762 40 0 IHABRO O=C1N(Cc2ccsc2)CCO[C@@]12C[N@H+](Cc1ccc(F)cc1)C[C@H]2c1cccnc1 ZINC000306124900 568763420 /nfs/dbraw/zinc/76/34/20/568763420.db2.gz CBVLAKFNIALMSF-LADGPHEKSA-N 1 0 437.540 3.679 40 0 IHABRO Cc1nc(CN2CC[C@@]3(C[N@@H+](Cc4ccoc4)C[C@@H]3c3cn(C(C)C)cn3)C2=O)cs1 ZINC000306124984 568763447 /nfs/dbraw/zinc/76/34/47/568763447.db2.gz CDUQUZQRBVISDK-OFNKIYASSA-N 1 0 439.585 3.840 40 0 IHABRO O=C1N(Cc2ccncc2)CCO[C@]12C[N@H+](Cc1ccc(Cl)cc1)C[C@@H]2c1cccnc1 ZINC000306126181 568764197 /nfs/dbraw/zinc/76/41/97/568764197.db2.gz DOYWLJZAPUBVST-NOZRDPDXSA-N 1 0 448.954 3.527 40 0 IHABRO O=C1N(Cc2ccsc2)CCO[C@]12C[N@H+](Cc1cccc(F)c1)C[C@H]2c1cccnc1 ZINC000306128353 568765188 /nfs/dbraw/zinc/76/51/88/568765188.db2.gz GYLONOFBTDSHJC-UPVQGACJSA-N 1 0 437.540 3.679 40 0 IHABRO Cc1ccsc1C[N@@H+]1C[C@H](c2cccnc2)[C@@]2(C1)OCCN(Cc1ccsc1)C2=O ZINC000306128623 568765391 /nfs/dbraw/zinc/76/53/91/568765391.db2.gz HGHWWYJQVDDHLF-NFBKMPQASA-N 1 0 439.606 3.910 40 0 IHABRO CC(C)n1nccc1[C@@H]1C[N@H+](Cc2ccoc2)C[C@]12CCCN(Cc1ccncc1)C2=O ZINC000306128712 568765460 /nfs/dbraw/zinc/76/54/60/568765460.db2.gz HIWWHBRYBUISCG-WIOPSUGQSA-N 1 0 433.556 3.860 40 0 IHABRO O=C(Nc1cccc(F)c1)c1nnc2n1C[C@H]1C[N@@H+](Cc3ccc(Cl)cc3)C[C@H]1C2 ZINC000306129498 568765750 /nfs/dbraw/zinc/76/57/50/568765750.db2.gz IFAKMTXMZBOARO-HZPDHXFCSA-N 1 0 425.895 3.627 40 0 IHABRO COc1cccc(-c2ccc3nc([C@H]4CCC[N@H+](Cc5cnn(C)c5)C4)nn3c2)c1OC ZINC000306132176 568767177 /nfs/dbraw/zinc/76/71/77/568767177.db2.gz LAXANGJXHGJGNR-IBGZPJMESA-N 1 0 432.528 3.527 40 0 IHABRO Cc1ccc(C(=O)N2CCCC3(CC[NH+](CC(C)C)CC3)[C@H]2CNC(=O)N(C)C)cc1 ZINC000306138387 568770546 /nfs/dbraw/zinc/77/05/46/568770546.db2.gz RWIPBYQAOSFEGT-JOCHJYFZSA-N 1 0 428.621 3.609 40 0 IHABRO CC(C)n1nccc1[C@@H]1C[N@H+](Cc2cccnc2)C[C@]12CCCN(Cc1ccccn1)C2=O ZINC000306143534 568773180 /nfs/dbraw/zinc/77/31/80/568773180.db2.gz YEUHTQSIYMHXNX-JYFHCDHNSA-N 1 0 444.583 3.662 40 0 IHABRO C[NH+](C)CCCNc1nc(Nc2c(F)cccc2C(F)(F)F)cc(-c2cccnc2)n1 ZINC000329002201 568808847 /nfs/dbraw/zinc/80/88/47/568808847.db2.gz KGOOYODVYFSCFV-UHFFFAOYSA-N 1 0 434.441 3.648 40 0 IHABRO C[NH+](C)CCNc1nc(Nc2cccc(SC(F)(F)F)c2)cc(-c2ccccn2)n1 ZINC000328997928 568808881 /nfs/dbraw/zinc/80/88/81/568808881.db2.gz JQLMIUVEVYSYTL-UHFFFAOYSA-N 1 0 434.491 3.711 40 0 IHABRO C[NH+](C)CCNc1nc(Nc2ccc(Br)cc2F)cc(-c2ccccc2)n1 ZINC000329045965 568810389 /nfs/dbraw/zinc/81/03/89/568810389.db2.gz TYOHXAYIEWPAKS-UHFFFAOYSA-N 1 0 430.325 3.606 40 0 IHABRO C[NH+](C)CCCNc1nc(NCc2cccc(Br)c2)cc(-c2ccccc2)n1 ZINC000329059692 568810827 /nfs/dbraw/zinc/81/08/27/568810827.db2.gz WJJJKLHBLBLHQP-UHFFFAOYSA-N 1 0 440.389 3.726 40 0 IHABRO Cc1c(Br)cccc1Nc1cc(-c2ccccc2)nc(NCC[NH+](C)C)n1 ZINC000329063917 568810852 /nfs/dbraw/zinc/81/08/52/568810852.db2.gz XGJCFHNJGKJRIB-UHFFFAOYSA-N 1 0 426.362 3.775 40 0 IHABRO C[NH+](C)CCNc1nc(Nc2ccc(F)cc2Br)cc(-c2ccccc2)n1 ZINC000329070840 568811132 /nfs/dbraw/zinc/81/11/32/568811132.db2.gz ZKEOBXLBPZQFHG-UHFFFAOYSA-N 1 0 430.325 3.606 40 0 IHABRO Cn1cc(C[N@@H+]2CCC[C@H]([C@@H](NC(=O)[C@H]3CCCO3)c3ccccn3)C2)c2ccccc21 ZINC000248085949 569206956 /nfs/dbraw/zinc/20/69/56/569206956.db2.gz BJNYRELVDANSQB-QTLGCAHFSA-N 1 0 432.568 3.822 40 0 IHABRO CN(c1cccc(NC(=O)C2CC[NH+](Cc3ccccc3Cl)CC2)c1)S(C)(=O)=O ZINC000009063231 569219795 /nfs/dbraw/zinc/21/97/95/569219795.db2.gz DDFOPOZEPCASMT-UHFFFAOYSA-N 1 0 435.977 3.587 40 0 IHABRO COc1ccccc1N1CCN(C(=O)C2CC[NH+](Cc3ccccc3Cl)CC2)CC1 ZINC000009063200 569219820 /nfs/dbraw/zinc/21/98/20/569219820.db2.gz NAJFEUOEKFNGSF-UHFFFAOYSA-N 1 0 427.976 3.909 40 0 IHABRO COCC(=O)N[C@@H](c1ccccn1)[C@@H]1CCC[N@H+](Cc2cnc(-c3ccccc3C)nc2)C1 ZINC000019237551 569226311 /nfs/dbraw/zinc/22/63/11/569226311.db2.gz WYWPOPFFKUAXBD-PXDATVDWSA-N 1 0 445.567 3.563 40 0 IHABRO C[C@@H]1Cc2cc(C[N@@H+]3CCNC(=O)[C@@H](Cc4ccc(-c5ccncc5)cc4)C3)ccc2O1 ZINC000019498203 569226877 /nfs/dbraw/zinc/22/68/77/569226877.db2.gz MFOUOGIBOBVVPZ-CLOONOSVSA-N 1 0 427.548 3.863 40 0 IHABRO CN(C)c1ncc(-c2ccc(C(N)=O)cc2)c([C@@H]2CC[N@H+](Cc3ccccc3Cl)C2)n1 ZINC000019694747 569229214 /nfs/dbraw/zinc/22/92/14/569229214.db2.gz HFTBJMTZLOWLOG-LJQANCHMSA-N 1 0 435.959 3.951 40 0 IHABRO CNc1cc(C2CC[NH+](Cc3ccc4c(c3)CC(C)(C)O4)CC2)nc(CN(C)C(C)=O)n1 ZINC000019710113 569234933 /nfs/dbraw/zinc/23/49/33/569234933.db2.gz YXEQKMPXOXJWMO-UHFFFAOYSA-N 1 0 437.588 3.590 40 0 IHABRO [NH3+][C@H](Cc1ccc(F)cc1)C(=O)NCC1CCC(c2ccnc(Nc3ccccn3)n2)CC1 ZINC000072380006 569250181 /nfs/dbraw/zinc/25/01/81/569250181.db2.gz BBVQRJGUBKOXEV-GZNCHQMQSA-N 1 0 448.546 3.714 40 0 IHABRO COc1cccc(C[NH2+]CCc2cc(OC)c(I)cc2OC)c1 ZINC000096024508 569380444 /nfs/dbraw/zinc/38/04/44/569380444.db2.gz CJTZKPLDKCBUAF-UHFFFAOYSA-N 1 0 427.282 3.649 40 0 in-vitro IHABRO C[C@@H]1CC[C@H]2[C@H](C)[C@H]3CC[C@@]4(O)[C@@H]5C[C@H](O)[C@H]6C[C@H](O)CC[C@]6(C)[C@H]5C[C@H]4[C@@H]3C[N@@H+]2C1 ZINC000070664803 569550396 /nfs/dbraw/zinc/55/03/96/569550396.db2.gz NQGYOUYEGZOZBN-RQCVYXEASA-N 1 0 431.661 3.678 40 0 biogenic IHABRO CC(C)(C)c1ccc(-c2cn(C[C@H]3C[C@@H]4CC[N@@H+]3C[C@@H]4C(=O)NCc3ccco3)nn2)cc1 ZINC000008297623 291364856 /nfs/dbraw/zinc/36/48/56/291364856.db2.gz JFYPCOMTCPKZLT-WPYKKVEZSA-N 1 0 447.583 3.862 40 0 biogenic,in-vitro IHABRO COc1ccc(-c2cc(C[C@@H]3CC[C@H](O)[C@@H](C[NH2+]Cc4cccc(OC)c4)O3)no2)cc1 ZINC000077263349 291370226 /nfs/dbraw/zinc/37/02/26/291370226.db2.gz LDTGJJSJEBEJEP-SONWIMMPSA-N 1 0 438.524 3.600 40 0 biogenic,in-vitro IHABRO COc1ccccc1CNC(=O)C[C@@H]1CC[NH2+]C[C@@H]1Cc1cc(-c2ccc(F)cc2)on1 ZINC000031153327 291372065 /nfs/dbraw/zinc/37/20/65/291372065.db2.gz HKKPIUGQEHUADT-ICSRJNTNSA-N 1 0 437.515 3.964 40 0 biogenic,in-vitro IHABRO CCCOc1cccc(C(=O)NC(=S)Nc2ccc(N3CC[NH+](CC)CC3)cc2)c1 ZINC000006517400 132277555 /nfs/dbraw/zinc/27/75/55/132277555.db2.gz QKSIIHLQEWILAT-UHFFFAOYSA-N 1 0 426.586 3.744 40 0 IHABRO CC1(C)[C@@H]2CC[C@@]1(CS(=O)(=O)N[C@H](c1ccccc1)[C@H]([NH3+])c1ccccc1)C(=O)C2 ZINC000035567327 520642499 /nfs/dbraw/zinc/64/24/99/520642499.db2.gz ITNLZZDQOMWQDT-VDEHWKIFSA-N 1 0 426.582 3.743 40 0 IHABRO CC1(C)[C@H]2CC[C@]1(C)[C@H](OCC[C@H](O)C[NH+]1CCN(Cc3ccc4c(c3)OCO4)CC1)C2 ZINC000035075025 520684452 /nfs/dbraw/zinc/68/44/52/520684452.db2.gz ICIPEATVNUOASK-VKZLBCMESA-N 1 0 444.616 3.515 40 0 IHABRO CC[NH+](CC)Cc1ccc(NC(=O)c2ccc(CS(=O)(=O)N3CCCC3)cc2)cc1 ZINC000020460785 520753604 /nfs/dbraw/zinc/75/36/04/520753604.db2.gz KKPZGLKPXGDIHU-UHFFFAOYSA-N 1 0 429.586 3.706 40 0 IHABRO COc1cc(OC)cc(-n2c(SCC[NH+]3CCCCC3)nnc2-c2cccnc2)c1 ZINC000035313003 522842006 /nfs/dbraw/zinc/84/20/06/522842006.db2.gz WMKKUWCNBZUWHS-UHFFFAOYSA-N 1 0 425.558 3.925 40 0 IHABRO COCC[NH2+][C@H]1C[C@@H]2c3[nH]c4ccccc4c3C[C@@H](C(=O)OC)N2[C@H](c2ccccc2)C1 ZINC000012603069 523961621 /nfs/dbraw/zinc/96/16/21/523961621.db2.gz ZAHIGXYCXFKMQQ-LDLZHSJESA-N 1 0 433.552 3.748 40 0 biogenic,in-vitro IHABRO COc1ncc(-c2nc(NC3CC[NH+](C(C)C)CC3)ncc2-c2ccsc2)c(OC)n1 ZINC000012220204 524991383 /nfs/dbraw/zinc/99/13/83/524991383.db2.gz UFANVQMTAFFPJZ-UHFFFAOYSA-N 1 0 440.573 3.964 40 0 IHABRO O[C@H](COc1ccc2c(c1)OCO2)CN1CC[NH+](C(c2ccccc2)c2ccccc2)CC1 ZINC000001003561 555600533 /nfs/dbraw/zinc/60/05/33/555600533.db2.gz FJBCZMFEXMPRHS-QHCPKHFHSA-N 1 0 446.547 3.562 40 0 IHABRO COc1ccc2[nH]c(=O)c(CN(CCC[NH+](C)C)C(=O)Nc3ccc(F)cc3)cc2c1 ZINC000008617371 556192883 /nfs/dbraw/zinc/19/28/83/556192883.db2.gz BRCYHVMNAQBSJX-UHFFFAOYSA-N 1 0 426.492 3.662 40 0 IHABRO Cc1c(NC(=O)C2CC[NH+](Cc3ccccc3Cl)CC2)c(=O)n(-c2ccccc2)n1C ZINC000039763132 556436673 /nfs/dbraw/zinc/43/66/73/556436673.db2.gz ZTCONGQFAIORRU-UHFFFAOYSA-N 1 0 438.959 3.989 40 0 IHABRO COc1ccccc1N1CCN(C(=O)C2CC[NH+](Cc3ccc(Cl)cc3)CC2)CC1 ZINC000039772288 556437679 /nfs/dbraw/zinc/43/76/79/556437679.db2.gz XAWVSKKOQVJPHC-UHFFFAOYSA-N 1 0 427.976 3.909 40 0 IHABRO COC(=O)c1cc(OC)c(OC)cc1NC(=O)[C@H]1CCC[N@H+](Cc2ccccc2Cl)C1 ZINC000030943005 556516631 /nfs/dbraw/zinc/51/66/31/556516631.db2.gz QQNUXTQVWXMPHE-INIZCTEOSA-N 1 0 446.931 3.995 40 0 IHABRO Cc1ccc(S(=O)(=O)N(CC(=O)NCCC[NH+]2CCCCCC2)c2ccccc2)cc1 ZINC000013672797 556553030 /nfs/dbraw/zinc/55/30/30/556553030.db2.gz NSMBXZLRIGSPAF-UHFFFAOYSA-N 1 0 443.613 3.573 40 0 IHABRO O=C(NCc1cccc(CN2CCOCC2)c1)C1CC[NH+](Cc2ccccc2Cl)CC1 ZINC000038831269 556621763 /nfs/dbraw/zinc/62/17/63/556621763.db2.gz OCTQEOIMCREKAD-UHFFFAOYSA-N 1 0 442.003 3.701 40 0 IHABRO C[C@H](NC(=O)C1CC[NH+](Cc2ccccc2Cl)CC1)c1ccc(S(C)(=O)=O)cc1 ZINC000044857121 556672844 /nfs/dbraw/zinc/67/28/44/556672844.db2.gz UMHWRRVISCBMQF-INIZCTEOSA-N 1 0 434.989 3.833 40 0 IHABRO C[C@H](NC(=O)C1CC[NH+](Cc2ccc(Cl)cc2)CC1)c1ccc(S(C)(=O)=O)cc1 ZINC000044857125 556672883 /nfs/dbraw/zinc/67/28/83/556672883.db2.gz VYZXFNDLNORRMD-INIZCTEOSA-N 1 0 434.989 3.833 40 0 IHABRO COc1cc2c(cc1C[NH+]1CCC([C@@H](NC(=O)C(C)(C)C)c3ccccn3)CC1)OCO2 ZINC000019082016 556697098 /nfs/dbraw/zinc/69/70/98/556697098.db2.gz WCERERVBMDWTHM-HSZRJFAPSA-N 1 0 439.556 3.935 40 0 IHABRO COc1ccc([C@@H]2CN(C(=O)C3(Cc4ccc(F)cc4)CC[NH+](C)CC3)CCN2C)cc1 ZINC000257322293 556704498 /nfs/dbraw/zinc/70/44/98/556704498.db2.gz WFJFXEGAIHNJSQ-DEOSSOPVSA-N 1 0 439.575 3.604 40 0 IHABRO Cc1ccc(Cl)c(OC[C@]2(O)CCC[N@H+](CC(=O)NCc3ccc(F)cc3)CC2)c1 ZINC000257328422 556705609 /nfs/dbraw/zinc/70/56/09/556705609.db2.gz XFOQFUPLKGXDMN-QHCPKHFHSA-N 1 0 434.939 3.700 40 0 IHABRO c1cn2cc(C[C@H]3COCC[N@@H+](Cc4ccccc4OCc4ccccc4)C3)ncc2n1 ZINC000257231245 556709028 /nfs/dbraw/zinc/70/90/28/556709028.db2.gz GFXLOLKBROCMOA-JOCHJYFZSA-N 1 0 428.536 3.999 40 0 IHABRO C[N@@H+](Cc1ccc(OCCCN2CCCC2=O)cc1)C[C@@H](O)Cn1ccc2ccccc21 ZINC000257310622 556718449 /nfs/dbraw/zinc/71/84/49/556718449.db2.gz UFXJRZRMRKJFRY-HSZRJFAPSA-N 1 0 435.568 3.526 40 0 IHABRO Cc1ccccc1-c1ncc(C[N@@H+]2C[C@@H](c3ccccn3)[C@]3(C2)CCCCC(=O)N3)cn1 ZINC000019237558 556722881 /nfs/dbraw/zinc/72/28/81/556722881.db2.gz LIDZLWKVSAFKQW-BKMJKUGQSA-N 1 0 427.552 3.875 40 0 IHABRO COc1ccc(C[N@@H+]2CCC[C@H](c3nn(C)cc3-c3ccnc(N4CCCC4)n3)C2)cc1 ZINC000019290171 556730118 /nfs/dbraw/zinc/73/01/18/556730118.db2.gz FNGKDQBIPMNSKU-FQEVSTJZSA-N 1 0 432.572 3.866 40 0 IHABRO CCc1ccc2[nH]c(=O)c(CN(CC[NH+](C)C)C(=S)Nc3ccc(F)cc3)cc2c1 ZINC000000880590 556732316 /nfs/dbraw/zinc/73/23/16/556732316.db2.gz RVXJZIISCYKAHI-UHFFFAOYSA-N 1 0 426.561 3.990 40 0 IHABRO COc1ccccc1NC(=S)N(CC[NH+](C)C)Cc1cc2cc(C)cc(C)c2[nH]c1=O ZINC000000880638 556732629 /nfs/dbraw/zinc/73/26/29/556732629.db2.gz XKXCADSTAFUMBT-UHFFFAOYSA-N 1 0 438.597 3.914 40 0 IHABRO O=C(c1ccc(F)cc1)N1CCc2nc([C@H]3CCC[N@@H+]3C[C@H]3CC=CCC3)[nH]c(=O)c2C1 ZINC000019332102 556737102 /nfs/dbraw/zinc/73/71/02/556737102.db2.gz YGXGUXDMZNXTPE-HTAPYJJXSA-N 1 0 436.531 3.601 40 0 IHABRO Fc1ccc(OCCC[N@@H+]2CCC[C@H]([C@@H]3C[C@H](C(F)(F)F)n4ncnc4N3)C2)cc1 ZINC000019335919 556738152 /nfs/dbraw/zinc/73/81/52/556738152.db2.gz XYPUOWKKIWXWBE-JCGIZDLHSA-N 1 0 427.446 3.886 40 0 IHABRO O=C(NCCc1ccncc1)[C@@H]1C[N@@H+](Cc2ccccc2)C[C@H]1C(=O)c1ccc(F)cc1 ZINC000019372570 556749099 /nfs/dbraw/zinc/74/90/99/556749099.db2.gz KGUJXMKDNKDAST-DNQXCXABSA-N 1 0 431.511 3.511 40 0 IHABRO O=C(CCc1ccncc1)N1CCCC[C@@H]1c1nc2c(c(=O)[nH]1)C[N@@H+](C1CCCCC1)CC2 ZINC000019405080 556754833 /nfs/dbraw/zinc/75/48/33/556754833.db2.gz KUXLSCHPLNSMBM-HSZRJFAPSA-N 1 0 449.599 3.542 40 0 IHABRO CC(C)c1ncc(CN2CCC([C@H]3C[C@@H](C(=O)Nc4ccc(F)cc4)C[N@@H+]3C)CC2)cn1 ZINC000019453998 556764192 /nfs/dbraw/zinc/76/41/92/556764192.db2.gz WWMAELAHMBLDAN-NFBKMPQASA-N 1 0 439.579 3.910 40 0 IHABRO COc1cc(C[NH2+][C@H](Cc2cc(=O)[nH]c(C(C)C)n2)c2ccccc2)cc2c1OCCO2 ZINC000019453596 556764242 /nfs/dbraw/zinc/76/42/42/556764242.db2.gz ITPNVEOAYXLHRN-HXUWFJFHSA-N 1 0 435.524 3.747 40 0 IHABRO CC(C)c1ncc(CN2CCC([C@@H]3C[C@@H](C(=O)Nc4ccc(F)cc4)C[N@@H+]3C)CC2)cn1 ZINC000019453996 556764293 /nfs/dbraw/zinc/76/42/93/556764293.db2.gz WWMAELAHMBLDAN-OFNKIYASSA-N 1 0 439.579 3.910 40 0 IHABRO CCC(=O)Nc1ccc([C@@H](O)C[NH+]2CCC3(CC2)C[C@H](O)c2cc(F)ccc2O3)cc1 ZINC000019499325 556771105 /nfs/dbraw/zinc/77/11/05/556771105.db2.gz WJBWBACQVGDOPO-SFTDATJTSA-N 1 0 428.504 3.558 40 0 IHABRO CCCNC(=O)[C@@]1(Cc2ccc(-c3ccncc3)cc2)CCC[N@H+](Cc2cnn(C)c2)C1 ZINC000019503573 556775306 /nfs/dbraw/zinc/77/53/06/556775306.db2.gz HCUQHCBLKUXLEY-AREMUKBSSA-N 1 0 431.584 3.833 40 0 IHABRO CC[NH+](CC)CC(=O)N1CCc2nc(-c3ccncc3)nc(Oc3ccc(F)cc3)c2C1 ZINC000019526327 556784346 /nfs/dbraw/zinc/78/43/46/556784346.db2.gz SLACIRZUMIUHBA-UHFFFAOYSA-N 1 0 435.503 3.697 40 0 IHABRO COc1cc(C[N@@H+]2CCC[C@H](c3cc(=O)[nH]c(-c4cccs4)n3)C2)cc2c1OCO2 ZINC000019549961 556795169 /nfs/dbraw/zinc/79/51/69/556795169.db2.gz JDCQTJIYCAMNMA-HNNXBMFYSA-N 1 0 425.510 3.615 40 0 IHABRO O=C(C[NH+]1CCC(n2nnc3cc(C(F)(F)F)ccc32)CC1)NCc1ccccc1F ZINC000001380632 556796912 /nfs/dbraw/zinc/79/69/12/556796912.db2.gz RNGRMKLNDUHXQN-UHFFFAOYSA-N 1 0 435.425 3.543 40 0 IHABRO COc1cccc([C@@H]2CN(C(=O)C[N@@H+]3CC[C@@H]4CCCC[C@@H]4C3)C[C@H]2c2csnn2)c1 ZINC000019566033 556806654 /nfs/dbraw/zinc/80/66/54/556806654.db2.gz CSKWEIGZPNEZTK-OZROYSPXSA-N 1 0 440.613 3.768 40 0 IHABRO CCOC(=O)[C@]1(C[C@@H]2CC(c3ccc(F)cc3)=NO2)CCC[N@H+](Cc2cncn2CC)C1 ZINC000019578622 556815972 /nfs/dbraw/zinc/81/59/72/556815972.db2.gz OHAJZVVXTJCKQX-URXFXBBRSA-N 1 0 442.535 3.771 40 0 IHABRO COc1ccc([C@H]2C[N@H+](Cc3ccccc3)C[C@@H]2NC(=O)c2c(C)noc2C)cc1OC ZINC000019580304 556818493 /nfs/dbraw/zinc/81/84/93/556818493.db2.gz VVKKAWBIZIIGHM-RTWAWAEBSA-N 1 0 435.524 3.707 40 0 IHABRO Cc1cc(C)c2cc(CN(CCC[NH+](C)C)C(=S)NCc3ccco3)c(=O)[nH]c2c1 ZINC000004162013 556820265 /nfs/dbraw/zinc/82/02/65/556820265.db2.gz RZQFABXOTLYKEM-UHFFFAOYSA-N 1 0 426.586 3.566 40 0 IHABRO CNC(=O)[C@]1(Cc2ccccc2-c2cccnc2)CCC[N@H+](Cc2cccnc2NC)C1 ZINC000019592040 556827988 /nfs/dbraw/zinc/82/79/88/556827988.db2.gz GIXKLNDPYSIOQI-SANMLTNESA-N 1 0 429.568 3.756 40 0 IHABRO CNc1ncccc1C[NH+]1CCC([C@@H](NC(=O)Cc2ccccc2)c2ccccn2)CC1 ZINC000019592036 556828031 /nfs/dbraw/zinc/82/80/31/556828031.db2.gz CSIZNTVDGIPQJS-RUZDIDTESA-N 1 0 429.568 3.831 40 0 IHABRO Cc1cc2cc(CN(Cc3ccccc3)C(=S)NCCC[NH+](C)C)c(=O)[nH]c2cc1C ZINC000006320847 556832783 /nfs/dbraw/zinc/83/27/83/556832783.db2.gz XDDBWVCEJUVXDI-UHFFFAOYSA-N 1 0 436.625 3.973 40 0 IHABRO Cc1ccc2[nH]c(=O)c(CN(Cc3cccs3)C(=S)NCCC[NH+](C)C)cc2c1 ZINC000006408456 556834903 /nfs/dbraw/zinc/83/49/03/556834903.db2.gz ZQLAUWMGDJZFPB-UHFFFAOYSA-N 1 0 428.627 3.726 40 0 IHABRO C[C@H]1CCC=C2C[C@H]3OC(=O)[C@H](C[NH+]4CCC(C(=O)c5ccccc5)CC4)[C@H]3[C@@H](O)[C@@]21C ZINC000008918013 556851273 /nfs/dbraw/zinc/85/12/73/556851273.db2.gz ATJMZTVSABUEJR-NKQVQVCLSA-N 1 0 437.580 3.866 40 0 IHABRO Cc1nnc2n1C[C@H](c1cccc(C(=O)N3CC[NH+](CCCc4ccccc4)CC3)c1)CC2 ZINC000019698195 556856304 /nfs/dbraw/zinc/85/63/04/556856304.db2.gz AAYCACHHINDFNM-RUZDIDTESA-N 1 0 443.595 3.707 40 0 IHABRO CC[NH+](CC)CC(=O)N1CCC[C@@H]1c1nc(C)c2c(n1)N(CC1CCCCC1)C(=O)CC2 ZINC000019741694 556884539 /nfs/dbraw/zinc/88/45/39/556884539.db2.gz ZFNCIDQXHWAZJC-OAQYLSRUSA-N 1 0 441.620 3.650 40 0 IHABRO COc1ccc(NC(=O)c2cnc(C)nc2CC2CC[NH+](Cc3ccccn3)CC2)cc1 ZINC000019758975 556902646 /nfs/dbraw/zinc/90/26/46/556902646.db2.gz OFANDMAWUQVJCV-UHFFFAOYSA-N 1 0 431.540 3.896 40 0 IHABRO O=C(NCCO)c1cc([C@H]2CC[N@H+](Cc3cnn(C4CCCCC4)c3)C2)nc2ccccc21 ZINC000019761727 556905206 /nfs/dbraw/zinc/90/52/06/556905206.db2.gz CKGYPRAULOEPIM-FQEVSTJZSA-N 1 0 447.583 3.648 40 0 IHABRO CN(C)c1nc2ccccc2cc1C[N@@H+]1CC[C@@H](c2cc(C(N)=O)c3ccccc3n2)C1 ZINC000019762094 556906246 /nfs/dbraw/zinc/90/62/46/556906246.db2.gz VXVPZCRURMTRND-GOSISDBHSA-N 1 0 425.536 3.937 40 0 IHABRO CC(=O)N1c2ccc([C@@H](O)C[N@@H+]3CCC[C@](O)(c4ccc(F)cc4)CC3)cc2C[C@@H]1C ZINC000072343041 556914885 /nfs/dbraw/zinc/91/48/85/556914885.db2.gz JAKBBXJVHXQKSW-WGXRPPGPSA-N 1 0 426.532 3.530 40 0 IHABRO CN(C)c1ncccc1C[N@@H+]1CCC[C@@H](c2n[nH]cc2C(=O)N(C)Cc2ccccc2)C1 ZINC000072344834 556915568 /nfs/dbraw/zinc/91/55/68/556915568.db2.gz UEJDKDHDLJSMAT-HXUWFJFHSA-N 1 0 432.572 3.523 40 0 IHABRO Cc1ncsc1C(=O)N1CCCC[C@@H]1C1CCN(C(=O)CC[NH+]2CCCCCC2)CC1 ZINC000072354286 556929913 /nfs/dbraw/zinc/92/99/13/556929913.db2.gz HPHBSRPHPLPBEU-OAQYLSRUSA-N 1 0 446.661 3.951 40 0 IHABRO COc1ccc(/C=[N+]2\NC(=O)[C@@H](NC(=O)c3ccc(Cl)cc3)[C@H]2c2ccc(C)cc2)cc1 ZINC000409058410 556935445 /nfs/dbraw/zinc/93/54/45/556935445.db2.gz OLVXTTQVOQUABJ-LMOLPZMTSA-O 1 0 448.930 3.673 40 0 IHABRO Cc1ccc([C@H]2[C@@H](NC(=O)c3ccc(Cl)cc3)C(=O)N/[N+]2=C\c2ccccc2C)cc1 ZINC000409059982 556936954 /nfs/dbraw/zinc/93/69/54/556936954.db2.gz TZTVWZGUORCLKY-WSBKAMHLSA-O 1 0 432.931 3.973 40 0 IHABRO Cc1ccc([C@@H]2[C@H](NC(=O)c3cccc(C)c3)C(=O)N/[N+]2=C\c2ccccc2Cl)cc1 ZINC000409060099 556936958 /nfs/dbraw/zinc/93/69/58/556936958.db2.gz SQWKUKAMHHIBBR-LMOLPZMTSA-O 1 0 432.931 3.973 40 0 IHABRO Cc1cccc(C(=O)N[C@H]2C(=O)N/[N+](=C\c3ccccc3C)[C@@H]2c2ccc(Cl)cc2)c1 ZINC000409061914 556939583 /nfs/dbraw/zinc/93/95/83/556939583.db2.gz JYIPLLSJUOQTDN-VNGKGULCSA-O 1 0 432.931 3.973 40 0 IHABRO Cc1cc(Nc2cnccn2)cc([C@H]2CCCN(S(=O)(=O)c3ccc(C)c(F)c3)C2)[nH+]1 ZINC000072374929 556949454 /nfs/dbraw/zinc/94/94/54/556949454.db2.gz AETDKDUESCBIPM-KRWDZBQOSA-N 1 0 441.532 3.939 40 0 IHABRO Cc1cc(Nc2cnccn2)cc([C@@H]2CCCN(S(=O)(=O)c3ccc(F)c(C)c3)C2)[nH+]1 ZINC000072375026 556950062 /nfs/dbraw/zinc/95/00/62/556950062.db2.gz JSIRJSLMPYOGNZ-QGZVFWFLSA-N 1 0 441.532 3.939 40 0 IHABRO Cc1ccc2c(cc(C(=O)N3CCCC[C@H]3c3nc4c(c(=O)[nH]3)C[N@H+](C(C)C)CC4)n2C)c1 ZINC000072399053 556971506 /nfs/dbraw/zinc/97/15/06/556971506.db2.gz NDFQXKWYNZYGCC-QFIPXVFZSA-N 1 0 447.583 3.704 40 0 IHABRO O=C(C[N@@H+]1CCC[C@@H](c2cc(=O)n3c(n2)CCCCC3)C1)N1CCC[C@H](c2ccccc2)C1 ZINC000257288409 556997526 /nfs/dbraw/zinc/99/75/26/556997526.db2.gz PUBIPHYXRHOIBJ-XZOQPEGZSA-N 1 0 448.611 3.555 40 0 IHABRO O=C(C[N@@H+]1CC[C@H]2CCCC[C@H]2C1)N1C[C@@H](c2ccc(F)cc2)[C@H](c2csnn2)C1 ZINC000257337758 557006234 /nfs/dbraw/zinc/00/62/34/557006234.db2.gz YUFIVQLRNWVUCL-GKBFQHABSA-N 1 0 428.577 3.899 40 0 IHABRO O=C(NC[C@@H]1CC[C@@H]2CN(C(=O)c3cccnc3)c3ccccc3C[N@@H+]21)c1ccsc1 ZINC000585110080 557042585 /nfs/dbraw/zinc/04/25/85/557042585.db2.gz HBHIWNDLKZGPPR-LEWJYISDSA-N 1 0 432.549 3.567 40 0 IHABRO COc1ccc(C2(C(=O)N3CCc4[nH]nc(-c5cccc6c5C[N@H+](C)C6)c4CC3)CC2)cc1 ZINC000585110362 557044344 /nfs/dbraw/zinc/04/43/44/557044344.db2.gz KEKSFNJDHGSMBR-UHFFFAOYSA-N 1 0 442.563 3.690 40 0 IHABRO CCN1CCN(C(=O)C2CC[NH2+]CC2)C[C@@H](Cc2ccccc2-c2ccc(C)cc2)C1=O ZINC000585172777 557135235 /nfs/dbraw/zinc/13/52/35/557135235.db2.gz SVFWXYACVBNEJY-XMMPIXPASA-N 1 0 433.596 3.511 40 0 IHABRO COc1ccc(C[N@@H+]2CCC[C@]23CCCN(S(=O)(=O)Cc2ccccc2)C3)cc1F ZINC000096089533 557169032 /nfs/dbraw/zinc/16/90/32/557169032.db2.gz VGGMJAKHWNIWOG-HSZRJFAPSA-N 1 0 432.561 3.795 40 0 IHABRO CCOc1cc(C[NH2+]C2C3CC4CC(C3)CC2C4)cc(Br)c1OCC(N)=O ZINC000022073854 557174063 /nfs/dbraw/zinc/17/40/63/557174063.db2.gz RZLRNJFVJCPAOR-UHFFFAOYSA-N 1 0 437.378 3.626 40 0 IHABRO COc1ccc(-n2ccc(-c3cc(C(=O)N4CC[C@H]([NH+](C)C)C4)c4ccccn34)n2)cc1 ZINC000096154804 557178664 /nfs/dbraw/zinc/17/86/64/557178664.db2.gz CFEBKOGDCOHRTH-IBGZPJMESA-N 1 0 429.524 3.577 40 0 IHABRO CC(C)C[N@@H+]1CC2(CCN(C(=O)Nc3ccc(Cl)cc3)CC2)[C@@]2(CCN(C)C2=O)C1 ZINC000096262579 557189982 /nfs/dbraw/zinc/18/99/82/557189982.db2.gz CJLXBVSISVBFLW-QHCPKHFHSA-N 1 0 432.996 3.774 40 0 IHABRO O=C(NC[C@]1(c2ccccc2)CC[C@@H](O)[C@H]([NH+]2CCOCC2)CC1)Nc1cccc(F)c1 ZINC000585261670 557195443 /nfs/dbraw/zinc/19/54/43/557195443.db2.gz QASGMWWSLGJZAV-VDKIKQQVSA-N 1 0 441.547 3.521 40 0 IHABRO O=C1CCCN1CC[NH2+][C@H]1CCC[C@@H]2[C@H]1[C@@H](c1ccccc1)CC(=O)N2Cc1ccccc1 ZINC000585261759 557196669 /nfs/dbraw/zinc/19/66/69/557196669.db2.gz HVJCFCKIVCIFNH-JHXDXHAQSA-N 1 0 445.607 3.952 40 0 IHABRO Cc1ccc(S(=O)(=O)Nc2cc(C(=O)NCCC[NH+]3CCCCC3)ccc2C)cc1 ZINC000010112048 557204337 /nfs/dbraw/zinc/20/43/37/557204337.db2.gz XYIQUMCEQIBUMQ-UHFFFAOYSA-N 1 0 429.586 3.710 40 0 IHABRO Cc1cc(Nc2ncc(Cl)s2)nc(C2CCN(C(=O)[C@H]3CCCC[C@H]3[NH3+])CC2)n1 ZINC000585263597 557204439 /nfs/dbraw/zinc/20/44/39/557204439.db2.gz RLKKEVCBMKTKQM-LSDHHAIUSA-N 1 0 434.997 3.862 40 0 IHABRO OC1(COc2ccc(F)cc2)CC[NH+](Cc2cccc(OCCCn3cccn3)c2)CC1 ZINC000585271474 557213247 /nfs/dbraw/zinc/21/32/47/557213247.db2.gz ACHNYVOAGWUOCZ-UHFFFAOYSA-N 1 0 439.531 3.897 40 0 IHABRO OC1(COc2cccc(Cl)c2)CC[NH+](CC2(O)CCN(c3ccc(F)cc3)CC2)CC1 ZINC000585282007 557221413 /nfs/dbraw/zinc/22/14/13/557221413.db2.gz FLBVRPREDYWQEP-UHFFFAOYSA-N 1 0 448.966 3.716 40 0 IHABRO C[C@H]1C[C@H](C)C[NH+](CCCNC(=O)c2ccc(N(C)S(=O)(=O)c3ccccc3)cc2)C1 ZINC000260561425 557264050 /nfs/dbraw/zinc/26/40/50/557264050.db2.gz DJYNSFDGMLDMIN-PMACEKPBSA-N 1 0 443.613 3.610 40 0 IHABRO C[C@H](O)C[NH2+]CCNCc1cc(Br)ccc1OCc1ccccc1Cl ZINC000023469532 557314603 /nfs/dbraw/zinc/31/46/03/557314603.db2.gz VAZDKIFGRYMKHV-AWEZNQCLSA-N 1 0 427.770 3.742 40 0 IHABRO CCN(c1ccc(C(=O)Nc2ccc(OC3CC[NH+](C)CC3)cc2)cc1)S(=O)(=O)CC ZINC000222405087 557338754 /nfs/dbraw/zinc/33/87/54/557338754.db2.gz RUHFLKMZOJQZSC-UHFFFAOYSA-N 1 0 445.585 3.588 40 0 IHABRO Cc1cc([C@@H]2[C@@H](c3ccccn3)NC(=S)N2CCC[NH+](C)C)c(C)n1-c1nccs1 ZINC000223214927 557446900 /nfs/dbraw/zinc/44/69/00/557446900.db2.gz RXJDNEIAYXDVEI-WOJBJXKFSA-N 1 0 440.642 3.870 40 0 IHABRO Cc1cc([C@@H]2[C@@H](c3ccccn3)NC(=S)N2CCC[NH+](C)C)c(C)n1-c1cccnc1 ZINC000223216204 557446960 /nfs/dbraw/zinc/44/69/60/557446960.db2.gz UNLPSWTWODMRET-DHIUTWEWSA-N 1 0 434.613 3.808 40 0 IHABRO CCC(C)(C)n1nnnc1[C@@H](c1ccc(OC)cc1)N1CC[NH+](C2CCCCC2)CC1 ZINC000020140042 557515732 /nfs/dbraw/zinc/51/57/32/557515732.db2.gz IYHSVYSADCDNGI-JOCHJYFZSA-N 1 0 426.609 3.867 40 0 IHABRO Cc1cccc(N2CC[NH+](C[C@H]3C(=O)O[C@@H]4CC5=CCC[C@@H](C)[C@@]5(C)[C@H](O)[C@@H]43)CC2)c1C ZINC000061992862 557829692 /nfs/dbraw/zinc/82/96/92/557829692.db2.gz IYVNGAUMUARQSV-YRSZQZSGSA-N 1 0 438.612 3.710 40 0 IHABRO COc1cccc2cc(C[N@@H+]3CC[C@@H](c4nc(N(C)C)ncc4-c4cncnc4)C3)oc21 ZINC000257211413 568670308 /nfs/dbraw/zinc/67/03/08/568670308.db2.gz BYTYBYOAXVRFKM-QGZVFWFLSA-N 1 0 430.512 3.744 40 0 IHABRO Cc1nc2cc(NC(=O)C[N@H+]3C[C@H]4[C@@H](C3)CCC[C@@H]4Cc3cc(C)ncn3)ccc2n1C ZINC000257252150 568689664 /nfs/dbraw/zinc/68/96/64/568689664.db2.gz JTSQTQAFWOOVSX-WOIUINJBSA-N 1 0 432.572 3.509 40 0 IHABRO CC(C)(C)OC(=O)N[C@@H]1CC[C@@H](Oc2ccccc2)[C@@H]([NH+]2CCC(F)(F)CC2)[C@@H]1O ZINC000257275437 568699954 /nfs/dbraw/zinc/69/99/54/568699954.db2.gz NPKDWDYWDRNKFR-NCXUSEDFSA-N 1 0 426.504 3.582 40 0 IHABRO C[NH+]1CCN(c2cc(C(=O)N3CCC[C@H](Cc4ccc5ncccc5c4)CC3)ccn2)CC1 ZINC000257283995 568703759 /nfs/dbraw/zinc/70/37/59/568703759.db2.gz PAUOAQQUORHLEB-NRFANRHFSA-N 1 0 443.595 3.867 40 0 IHABRO Cc1nc2cc([C@@H]3CC[N@H+](Cc4ccncc4)C3)nn2c(C)c1CCC(=O)NC(C)(C)C ZINC000257290171 568706695 /nfs/dbraw/zinc/70/66/95/568706695.db2.gz QBWIQBMLJFXCPC-HXUWFJFHSA-N 1 0 434.588 3.578 40 0 IHABRO O=C1N(CCc2ccccc2)CC=CC[C@@]12C[N@H+](Cc1ccnc3ccccc13)CCO2 ZINC000257298594 568710690 /nfs/dbraw/zinc/71/06/90/568710690.db2.gz RMJZNFQWLMHTGE-HHHXNRCGSA-N 1 0 427.548 3.837 40 0 IHABRO C[N@@H+]1CCCCC[C@@H]2N(CC(=O)Nc3ccc4[nH]c(=O)[nH]c4c3)[C@H](c3ccccc3)C[C@@]21C ZINC000257304106 568713016 /nfs/dbraw/zinc/71/30/16/568713016.db2.gz SKCKZMWKCIRDGM-FXSPECFOSA-N 1 0 447.583 3.875 40 0 IHABRO O=C(CC1CCCC1)N1CCC[C@]2(CN(c3ncccn3)CC23C[NH+](CC2CC2)C3)CC1 ZINC000306123404 568762762 /nfs/dbraw/zinc/76/27/62/568762762.db2.gz AMDJTSIJVHYHKP-RUZDIDTESA-N 1 0 437.632 3.588 40 0 IHABRO Cc1ccsc1C[N@@H+]1C[C@H](c2cccnc2)[C@]2(C1)OCCN(Cc1ccsc1)C2=O ZINC000306128625 568765376 /nfs/dbraw/zinc/76/53/76/568765376.db2.gz HGHWWYJQVDDHLF-OFNKIYASSA-N 1 0 439.606 3.910 40 0 IHABRO O=C1N(Cc2ccccc2)CCO[C@]12C[N@H+](Cc1ccc(F)cc1)C[C@@H]2c1cccnc1 ZINC000306130348 568766111 /nfs/dbraw/zinc/76/61/11/568766111.db2.gz JDBLHQKLMNNDSU-RSXGOPAZSA-N 1 0 431.511 3.618 40 0 IHABRO CC(C)n1nccc1[C@@H]1C[N@@H+](C(c2ccccc2)c2ccccc2)C[C@]12OCCN(C)C2=O ZINC000306131207 568766734 /nfs/dbraw/zinc/76/67/34/568766734.db2.gz JYPSHEJIKUOVIO-HOFKKMOUSA-N 1 0 444.579 3.880 40 0 IHABRO COC(=O)N1Cc2nnc(-c3ccc(F)cc3)n2C2(CC[NH+](Cc3ccsc3)CC2)C1 ZINC000306135052 568769050 /nfs/dbraw/zinc/76/90/50/568769050.db2.gz OGADCJLPPSEEQB-UHFFFAOYSA-N 1 0 441.532 3.719 40 0 IHABRO CC(C)C[NH+]1CCC2(CCCN(C(=O)Nc3ccccc3)[C@H]2CNC(=O)N(C)C)CC1 ZINC000306137609 568770259 /nfs/dbraw/zinc/77/02/59/568770259.db2.gz RBIFINZNSGHTFA-NRFANRHFSA-N 1 0 429.609 3.692 40 0 IHABRO CC(C)NC(=O)c1nnc2n1C[C@H]1[N@@H+](Cc3ccsc3)CC[C@@]1(c1ccccc1)CC2 ZINC000306139474 568771269 /nfs/dbraw/zinc/77/12/69/568771269.db2.gz SYFGYOLRUYMCCE-HYBUGGRVSA-N 1 0 435.597 3.637 40 0 IHABRO C[NH+]1CCC(NC(=O)c2nn3c(nc(-c4cccs4)cc3C(F)(F)F)c2Cl)CC1 ZINC000002791359 568789272 /nfs/dbraw/zinc/78/92/72/568789272.db2.gz ATHFOEZYZXJXSH-UHFFFAOYSA-N 1 0 443.882 3.954 40 0 IHABRO CCCNC(=O)OC[C@H]1C[C@@H]2CC[N@@H+]1C[C@@H]2c1cc(-c2ccc(N(C)C)cc2)nc(C)n1 ZINC000015672486 568803392 /nfs/dbraw/zinc/80/33/92/568803392.db2.gz AJUONXZSAWBQRQ-NNWRFLSQSA-N 1 0 437.588 3.832 40 0 biogenic,in-vitro IHABRO Cc1ccc([C@@H]2C[C@H](C(F)(F)F)n3ncc(C(=O)N4CC[N@@H+]5CCC[C@H]5C4)c3N2)cc1 ZINC000002755790 568859458 /nfs/dbraw/zinc/85/94/58/568859458.db2.gz GQFMRZHRGJJHOH-YTQUADARSA-N 1 0 433.478 3.772 40 0 IHABRO C[NH+]1CCN(Cc2ccc3oc(-c4cccc(I)c4)nc3c2)CC1 ZINC000216839620 568862578 /nfs/dbraw/zinc/86/25/78/568862578.db2.gz MOTNOXKWLVGCTL-UHFFFAOYSA-N 1 0 433.293 3.847 40 0 IHABRO C[C@@H]1CC[C@@H]2[N@H+](C1)C[C@H]1[C@@H]3C[C@H]4[C@@H](CC(=O)[C@H]5C[C@H](O)CC[C@]45C)[C@@H]3CC[C@@H]1[C@]2(C)O ZINC000252460862 569184532 /nfs/dbraw/zinc/18/45/32/569184532.db2.gz IQDIERHFZVCNRZ-VVNNJNTLSA-N 1 0 429.645 3.886 40 0 biogenic IHABRO CCC(=O)N[C@@H]1c2ccccc2CC[C@@]12C[N@H+](Cc1ccccc1)C[C@H]2C(=O)NC(C)C ZINC000248015781 569206792 /nfs/dbraw/zinc/20/67/92/569206792.db2.gz SPTBKQXXKNZLTF-RELGLDOUSA-N 1 0 433.596 3.843 40 0 IHABRO CN(CCO)C(=O)c1sc2ncccc2c1[C@H]1CC[N@H+](Cc2ccnc3ccccc23)C1 ZINC000019702133 569231793 /nfs/dbraw/zinc/23/17/93/569231793.db2.gz XTFOOBVWOXOTQI-SFHVURJKSA-N 1 0 446.576 3.898 40 0 IHABRO CN(C)C(=O)c1sc2ncccc2c1[C@@H]1CCN(C(=O)CCC[NH+]2CCCCCC2)C1 ZINC000019702310 569231920 /nfs/dbraw/zinc/23/19/20/569231920.db2.gz LYMZCAISCDMPAU-GOSISDBHSA-N 1 0 442.629 3.970 40 0 IHABRO COCCNC(=O)c1sc2ncccc2c1[C@@H]1CC[N@H+](Cc2ccc(C)cc2OC)C1 ZINC000019702557 569232233 /nfs/dbraw/zinc/23/22/33/569232233.db2.gz XBYOHMCBCKRVFR-GOSISDBHSA-N 1 0 439.581 3.979 40 0 IHABRO CCOc1ccc(C[N@@H+]2[C@H](Cc3cccc(F)c3)C[C@@H]3NC(=O)CCCC[C@H]32)cc1CO ZINC000019713892 569235716 /nfs/dbraw/zinc/23/57/16/569235716.db2.gz RDTFDEWVBZAFMU-TZRRMPRUSA-N 1 0 440.559 3.961 40 0 IHABRO CNc1cc(CN(C)C(C)=O)nc([C@@H]2CCC[N@@H+]2Cc2c(C)n(C)c3cc(C)ccc23)n1 ZINC000019760563 569237715 /nfs/dbraw/zinc/23/77/15/569237715.db2.gz GUWXEGPNWWGZQL-QFIPXVFZSA-N 1 0 434.588 3.942 40 0 IHABRO CN(c1cccc(NC(=O)[C@H]2CCC[N@H+](Cc3ccccc3Cl)C2)c1)S(C)(=O)=O ZINC000038856549 569249063 /nfs/dbraw/zinc/24/90/63/569249063.db2.gz HYLXMSIEWGKOGN-KRWDZBQOSA-N 1 0 435.977 3.587 40 0 IHABRO [NH3+][C@@H](Cc1ccc(F)cc1)C(=O)NCC1CCC(c2ccnc(Nc3ccccn3)n2)CC1 ZINC000072380005 569250143 /nfs/dbraw/zinc/25/01/43/569250143.db2.gz BBVQRJGUBKOXEV-GRERDSQWSA-N 1 0 448.546 3.714 40 0 IHABRO OC[C@@H](O)C[NH+]1CCC(c2ccnc(Nc3ncc(-c4ccc(F)cc4)s3)c2)CC1 ZINC000205617355 569287655 /nfs/dbraw/zinc/28/76/55/569287655.db2.gz UAGKRYLHEPCETF-IBGZPJMESA-N 1 0 428.533 3.620 40 0 IHABRO COc1cccc(C[N@@H+]2CCC[C@@H](c3nc(N(C)C)ncc3-c3ccc(C(N)=O)cc3)C2)c1 ZINC000019694595 569326641 /nfs/dbraw/zinc/32/66/41/569326641.db2.gz OBLOVOXTMTWFLG-OAQYLSRUSA-N 1 0 445.567 3.697 40 0 IHABRO CCN(CC)C(=O)[C@@H]1CCC[C@@H]([NH2+]Cc2ccc(C(F)(F)F)cc2)CN(C)C(=O)C1 ZINC000096113421 291367067 /nfs/dbraw/zinc/36/70/67/291367067.db2.gz KKSBGPNKNIZKLT-IEBWSBKVSA-N 1 0 427.511 3.681 40 0 biogenic,in-vitro IHABRO COc1ccc(CNC(=O)C[C@@H]2CC[NH2+]C[C@@H]2Cc2cc(-c3ccc(OC)cc3)on2)cc1 ZINC000008623703 291371152 /nfs/dbraw/zinc/37/11/52/291371152.db2.gz FWFTZGMNRWHHSC-SFTDATJTSA-N 1 0 449.551 3.834 40 0 biogenic,in-vitro IHABRO CCOc1cc(C[NH2+]CCSc2nnnn2-c2ccccc2)cc(Cl)c1OCC ZINC000022108022 520716327 /nfs/dbraw/zinc/71/63/27/520716327.db2.gz BLVONFYXVWYATA-UHFFFAOYSA-N 1 0 433.965 3.995 40 0 IHABRO Cc1ccc([C@@H](C)CC[NH+]2CCN(c3c(F)cccc3[C@@H](O)c3nccn3C)CC2)o1 ZINC000012143401 525679786 /nfs/dbraw/zinc/67/97/86/525679786.db2.gz VHJGYNMETPVMRE-GAJHUEQPSA-N 1 0 426.536 3.858 40 0 IHABRO c1[nH]c2ccccc2c1C[N@@H+]1CCC[C@H]1c1nc(-c2ccc(N3CCOCC3)nc2)no1 ZINC000035425288 526392117 /nfs/dbraw/zinc/39/21/17/526392117.db2.gz AGJZLHGLMSHJHP-NRFANRHFSA-N 1 0 430.512 3.787 40 0 biogenic,in-vitro IHABRO CCOc1ccc(C(=O)NC(=S)Nc2ccccc2N2CC[NH+](C)CC2)cc1Cl ZINC000035103687 555772345 /nfs/dbraw/zinc/77/23/45/555772345.db2.gz CDDMSHIAMGWENG-UHFFFAOYSA-N 1 0 432.977 3.617 40 0 IHABRO COC(=O)c1ccc(N2CC[NH+](C)CC2)c(NC(=O)CC23CC4CC(CC(C4)C2)C3)c1 ZINC000408568102 555911306 /nfs/dbraw/zinc/91/13/06/555911306.db2.gz HWRVEXIEJDAZAR-UHFFFAOYSA-N 1 0 425.573 3.770 40 0 IHABRO O=C(c1ccccc1I)N1CC[C@H]([N@@H+]2CCc3ccccc3C2)C1 ZINC000408612496 555977767 /nfs/dbraw/zinc/97/77/67/555977767.db2.gz WGDYILQTKLMRPV-KRWDZBQOSA-N 1 0 432.305 3.564 40 0 IHABRO Cc1ccccc1C[NH+]1CCC(C(=O)Nc2ccccc2C(=O)NC[C@H]2CCCO2)CC1 ZINC000039751490 556438746 /nfs/dbraw/zinc/43/87/46/556438746.db2.gz DAYRNFJLAGZARM-JOCHJYFZSA-N 1 0 435.568 3.755 40 0 IHABRO CC[NH+](CC)Cc1ccc(NC(=O)C2CCN(S(=O)(=O)Cc3ccccc3)CC2)cc1 ZINC000030850338 556508698 /nfs/dbraw/zinc/50/86/98/556508698.db2.gz SMLKBCVIRGGVEN-UHFFFAOYSA-N 1 0 443.613 3.709 40 0 IHABRO COCCNC(=O)c1ccccc1NC(=O)[C@@H]1CCC[N@H+](Cc2ccccc2Cl)C1 ZINC000030939974 556515906 /nfs/dbraw/zinc/51/59/06/556515906.db2.gz LOLBPKNBWWNLDK-GOSISDBHSA-N 1 0 429.948 3.567 40 0 IHABRO Cc1ccc(S(=O)(=O)Nc2cccc(C(=O)NCCC[NH+]3CCC(C)CC3)c2C)cc1 ZINC000013668368 556548970 /nfs/dbraw/zinc/54/89/70/556548970.db2.gz RDPWAQFTTVCARQ-UHFFFAOYSA-N 1 0 443.613 3.956 40 0 IHABRO Cc1c(NS(=O)(=O)c2ccccc2)cccc1C(=O)NCCC[NH+]1CCCCCC1 ZINC000013670711 556551510 /nfs/dbraw/zinc/55/15/10/556551510.db2.gz PCPFWWSDZTVWGD-UHFFFAOYSA-N 1 0 429.586 3.792 40 0 IHABRO O=C(NCc1ccc(CN2CCOCC2)cc1)[C@H]1CCC[N@@H+](Cc2ccccc2Cl)C1 ZINC000038830737 556621781 /nfs/dbraw/zinc/62/17/81/556621781.db2.gz IVGZEJHKQXDHTA-QHCPKHFHSA-N 1 0 442.003 3.701 40 0 IHABRO COc1cc(CNC(=O)[C@@H]2CCC[N@H+](Cc3ccccc3Cl)C2)cc(OC)c1OC ZINC000044917442 556681921 /nfs/dbraw/zinc/68/19/21/556681921.db2.gz KZBAXTVNXNDUMV-GOSISDBHSA-N 1 0 432.948 3.894 40 0 IHABRO CC[NH+]1CCN(c2ccc(NC(=O)c3ccccc3I)cc2)CC1 ZINC000018892189 556691093 /nfs/dbraw/zinc/69/10/93/556691093.db2.gz GPXHBWGVNGVBME-UHFFFAOYSA-N 1 0 435.309 3.685 40 0 IHABRO C[C@H](C(=O)c1ccc(F)cc1)N1CCC(O)(C[N@@H+]2CCCC[C@@H]2c2cccnc2)CC1 ZINC000019080825 556695914 /nfs/dbraw/zinc/69/59/14/556695914.db2.gz CDHKEHPWTKXFLB-AUSIDOKSSA-N 1 0 425.548 3.846 40 0 IHABRO CC(C)(Cc1ccccc1)NC(=O)C[N@@H+]1CCC[C@](O)(COc2ccccc2F)CC1 ZINC000257235988 556709983 /nfs/dbraw/zinc/70/99/83/556709983.db2.gz HAJWFGGZKLZGBC-RUZDIDTESA-N 1 0 428.548 3.559 40 0 IHABRO COc1ccc(C2(C(=O)N3CC[C@](O)(C[N@H+](C)Cc4ccc(F)cc4)C3)CCCC2)cc1 ZINC000257264397 556712975 /nfs/dbraw/zinc/71/29/75/556712975.db2.gz LUEDHGXBTTUZQQ-VWLOTQADSA-N 1 0 440.559 3.742 40 0 IHABRO Cc1ccccc1C[N@H+]1CCC[C@H](c2nc(N3CCN(C)CC3)ncc2-c2ccncc2)C1 ZINC000019237179 556722187 /nfs/dbraw/zinc/72/21/87/556722187.db2.gz UBEIEZIFIYGRSU-DEOSSOPVSA-N 1 0 442.611 3.978 40 0 IHABRO Cc1ccsc1C[N@@H+]1CCc2nc([C@@H]3CCCN3C(=O)C[C@H]3C=CCC3)[nH]c(=O)c2C1 ZINC000019238675 556723871 /nfs/dbraw/zinc/72/38/71/556723871.db2.gz PMNWPCUMKYGKHY-PXNSSMCTSA-N 1 0 438.597 3.718 40 0 IHABRO Cc1ccsc1C[N@@H+]1CCc2nc([C@@H]3CCCN3C(=O)c3cccs3)[nH]c(=O)c2C1 ZINC000019238694 556723991 /nfs/dbraw/zinc/72/39/91/556723991.db2.gz GMLSITAEFFMDFF-KRWDZBQOSA-N 1 0 440.594 3.737 40 0 IHABRO O=C(C[N@@H+]1CCC[C@H](c2ccccc2)C1)N1CCC(c2cc(=O)n3c(n2)CCCCC3)CC1 ZINC000019369949 556747482 /nfs/dbraw/zinc/74/74/82/556747482.db2.gz YTBFUVQUVUBMDQ-QHCPKHFHSA-N 1 0 448.611 3.555 40 0 IHABRO O[C@H](C[NH+]1CCC2(CC1)C[C@@H](O)c1ccc3ccccc3c1O2)c1ccc2c(c1)OCCO2 ZINC000019376357 556752147 /nfs/dbraw/zinc/75/21/47/556752147.db2.gz NXMDEXAUBWOWBC-DHIUTWEWSA-N 1 0 447.531 3.995 40 0 IHABRO CC(C)[NH+]1CCC(CN(C)C(=O)c2cc(-c3ccccn3)c(N3CCOCC3)s2)CC1 ZINC000019447797 556756652 /nfs/dbraw/zinc/75/66/52/556756652.db2.gz WTDVWRWPGJQWTP-UHFFFAOYSA-N 1 0 442.629 3.839 40 0 IHABRO O=C(C[NH+]1CCC(c2nc3ccccc3s2)CC1)N1CCN(c2ccc(F)cc2)CC1 ZINC000001335232 556776021 /nfs/dbraw/zinc/77/60/21/556776021.db2.gz MJTSXLWDXMTAAL-UHFFFAOYSA-N 1 0 438.572 3.964 40 0 IHABRO COc1ccc(C[N@@H+]2CC[C@@](Cc3cccc(-c4ccncc4)c3)(C(N)=O)C2)c(OC)c1 ZINC000019552190 556795940 /nfs/dbraw/zinc/79/59/40/556795940.db2.gz FIVBLKSYHMHBOJ-SANMLTNESA-N 1 0 431.536 3.686 40 0 IHABRO COc1ccc(C[N@@H+]2CCC[C@](Cc3ccccc3-c3cncnc3)(C(N)=O)C2)c(F)c1 ZINC000019551749 556796022 /nfs/dbraw/zinc/79/60/22/556796022.db2.gz LPVKYIOYCPAORX-RUZDIDTESA-N 1 0 434.515 3.602 40 0 IHABRO Cc1cc(C)c2[nH]c(=O)c(CN(Cc3ccco3)C(=S)NCCC[NH+](C)C)cc2c1 ZINC000004132685 556819184 /nfs/dbraw/zinc/81/91/84/556819184.db2.gz YBSABTNWODPUIB-UHFFFAOYSA-N 1 0 426.586 3.566 40 0 IHABRO CNC(=O)[C@]1(Cc2ccccc2-c2ccncc2)CC[N@H+](Cc2cc(OC)cc(OC)c2)C1 ZINC000019591673 556827478 /nfs/dbraw/zinc/82/74/78/556827478.db2.gz FUZSRVRQVVMHAC-MHZLTWQESA-N 1 0 445.563 3.947 40 0 IHABRO Cc1nc(C2CC[NH+](Cc3ccnn3C)CC2)nc2c1CCCN2CCc1ccccc1 ZINC000019705678 556862816 /nfs/dbraw/zinc/86/28/16/556862816.db2.gz YMMDSHRPJSGUAO-UHFFFAOYSA-N 1 0 430.600 3.893 40 0 IHABRO COCc1ccccc1CNC(=O)c1ccc([C@H]2CCC[N@H+](Cc3ccccn3)C2)nc1 ZINC000019706085 556864052 /nfs/dbraw/zinc/86/40/52/556864052.db2.gz HOHXOUKJUAFKEB-QFIPXVFZSA-N 1 0 430.552 3.933 40 0 IHABRO Cc1nc([C@@H]2CCC[N@H+](Cc3cccc(Oc4ncccn4)c3)C2)nc2c1CCC(=O)N2C ZINC000019741484 556883812 /nfs/dbraw/zinc/88/38/12/556883812.db2.gz QUEPRSXUWRUVMH-LJQANCHMSA-N 1 0 444.539 3.656 40 0 IHABRO COc1ccc(NC(=O)c2cnc(C)nc2CC2CC[NH+](Cc3cccnc3)CC2)cc1 ZINC000019758969 556902520 /nfs/dbraw/zinc/90/25/20/556902520.db2.gz QTUNKYJHJZIGKW-UHFFFAOYSA-N 1 0 431.540 3.896 40 0 IHABRO Cc1ncc(C(=O)N2CCOCC2)c([C@H]2CCCC[N@@H+]2Cc2cccc3cccnc32)n1 ZINC000019767222 556912461 /nfs/dbraw/zinc/91/24/61/556912461.db2.gz ULQNVICYMZSTKI-JOCHJYFZSA-N 1 0 431.540 3.533 40 0 IHABRO CC[NH+](CC)CCNc1nc(-c2ccncc2)nc2c1CN(Cc1ccc(F)cc1)CC2 ZINC000072341935 556914437 /nfs/dbraw/zinc/91/44/37/556914437.db2.gz RYMKQHVYHMQLQF-UHFFFAOYSA-N 1 0 434.563 3.990 40 0 IHABRO O=C(NC1CCCCC1)c1cc([C@H]2CCC[N@H+](Cc3ccc4c(c3)OCCO4)C2)no1 ZINC000072352784 556925053 /nfs/dbraw/zinc/92/50/53/556925053.db2.gz QQYGGRJEFMFLHD-SFHVURJKSA-N 1 0 425.529 3.888 40 0 IHABRO COc1ccc([C@H]2[C@@H](NC(=O)c3cccc(C)c3)C(=O)N/[N+]2=C\c2ccc(Cl)cc2)cc1 ZINC000409056318 556934162 /nfs/dbraw/zinc/93/41/62/556934162.db2.gz CNYUGAOHTYKHHS-WSBKAMHLSA-O 1 0 448.930 3.673 40 0 IHABRO Cc1ccc(/C=[N+]2\NC(=O)[C@@H](NC(=O)c3ccc(C)cc3)[C@H]2c2ccc(Cl)cc2)cc1 ZINC000409057425 556934816 /nfs/dbraw/zinc/93/48/16/556934816.db2.gz PVOWQMRARWMRJT-LMOLPZMTSA-O 1 0 432.931 3.973 40 0 IHABRO COc1ccc(/C=[N+]2\NC(=O)[C@@H](NC(=O)c3ccc(C)cc3)[C@@H]2c2ccc(Cl)cc2)cc1 ZINC000409059136 556936372 /nfs/dbraw/zinc/93/63/72/556936372.db2.gz PRNDNAUDSLZJGG-WAUWHALJSA-O 1 0 448.930 3.673 40 0 IHABRO COc1ccc(/C=[N+]2\NC(=O)[C@H](NC(=O)c3ccc(C)cc3)[C@H]2c2ccc(Cl)cc2)cc1 ZINC000409059135 556936389 /nfs/dbraw/zinc/93/63/89/556936389.db2.gz PRNDNAUDSLZJGG-VNGKGULCSA-O 1 0 448.930 3.673 40 0 IHABRO COc1ccc([C@H]2[C@@H](NC(=O)c3ccccc3)C(=O)N/[N+]2=C\c2ccc(C(C)C)cc2)cc1 ZINC000409054688 556938367 /nfs/dbraw/zinc/93/83/67/556938367.db2.gz AZTPOAJULHTWQO-YZJHEVQWSA-O 1 0 442.539 3.835 40 0 IHABRO COc1cccc(/C=[N+]2\NC(=O)[C@H](NC(=O)c3ccc(C)cc3)[C@@H]2c2ccc(Cl)cc2)c1 ZINC000409054900 556938585 /nfs/dbraw/zinc/93/85/85/556938585.db2.gz OINUHRLMCQJULQ-WSBKAMHLSA-O 1 0 448.930 3.673 40 0 IHABRO CCOc1ccc(/C=[N+]2\NC(=O)[C@@H](NC(=O)c3ccccc3)[C@H]2c2ccc(Cl)cc2)cc1 ZINC000409061508 556939150 /nfs/dbraw/zinc/93/91/50/556939150.db2.gz DTQUMWMTHSBCQE-GPENZSBISA-O 1 0 448.930 3.755 40 0 IHABRO COc1ccc(C(=O)N[C@@H]2C(=O)N/[N+](=C\c3ccccc3Cl)[C@H]2c2ccc(C)cc2)cc1 ZINC000409062221 556939936 /nfs/dbraw/zinc/93/99/36/556939936.db2.gz QDBYZKXYRLOGTK-WAUWHALJSA-O 1 0 448.930 3.673 40 0 IHABRO CNc1nc([C@@H]2CCCCN2C(=O)C2(c3ccc(F)cc3)CCCC2)nc2c1C[NH2+]CC2 ZINC000072372348 556942247 /nfs/dbraw/zinc/94/22/47/556942247.db2.gz VFSFZFXBDIGFRK-NRFANRHFSA-N 1 0 437.563 3.869 40 0 IHABRO CNc1nc([C@@H]2CCCN2CC(=O)Nc2ccccc2-c2ccccc2)nc2c1C[NH2+]CC2 ZINC000072372364 556942468 /nfs/dbraw/zinc/94/24/68/556942468.db2.gz ONWYIKKOUDRVMB-QHCPKHFHSA-N 1 0 442.567 3.607 40 0 IHABRO O=C(C[N@@H+]1CCC[C@H](c2ccccc2)C1)N1CCC[C@H](c2cc(=O)n3c(n2)CCCCC3)C1 ZINC000072373051 556945378 /nfs/dbraw/zinc/94/53/78/556945378.db2.gz FTKXUNYPFAPCJE-GOTSBHOMSA-N 1 0 448.611 3.555 40 0 IHABRO Fc1ccc(OCCC[NH+]2CCC([C@@H]3C[C@H](C(F)(F)F)n4ncnc4N3)CC2)cc1 ZINC000072395708 556968084 /nfs/dbraw/zinc/96/80/84/556968084.db2.gz ASQJAWCKUWFILF-ZWKOTPCHSA-N 1 0 427.446 3.886 40 0 IHABRO C[N@@H+]1CCc2nc([C@H]3CCCN(C(=O)[C@@H](c4ccccc4)C4CCCCC4)C3)[nH]c(=O)c2C1 ZINC000072398719 556970588 /nfs/dbraw/zinc/97/05/88/556970588.db2.gz NTNGDOTZDZICGB-URXFXBBRSA-N 1 0 448.611 3.828 40 0 IHABRO Cc1ccc([C@H]2C[C@H](C(F)(F)F)n3ncc(C(=O)N4CC[N@@H+]5CCC[C@@H]5C4)c3N2)cc1 ZINC000015931283 556985847 /nfs/dbraw/zinc/98/58/47/556985847.db2.gz GQFMRZHRGJJHOH-BHIYHBOVSA-N 1 0 433.478 3.772 40 0 IHABRO c1ccc2c(c1)nnn2[C@@H]([C@H](n1nnc2ccccc21)[NH+]1CCCCC1)N1CCCCC1 ZINC000022937485 557053351 /nfs/dbraw/zinc/05/33/51/557053351.db2.gz SQABCDAIPVEETJ-ZEQRLZLVSA-N 1 0 430.560 3.845 40 0 IHABRO CC[NH+](CC)CCN(Cc1cc2ccc(C)c(C)c2[nH]c1=O)C(=S)NCc1ccco1 ZINC000006193427 557148445 /nfs/dbraw/zinc/14/84/45/557148445.db2.gz NGYVZLVCCJHERU-UHFFFAOYSA-N 1 0 440.613 3.956 40 0 IHABRO CCN1CC[C@@]2(C[N@H+](CC(C)C)CC23CCN(C(=O)Nc2ccccc2F)CC3)C1=O ZINC000096144338 557172120 /nfs/dbraw/zinc/17/21/20/557172120.db2.gz PXHQEGUBHYGGLZ-XMMPIXPASA-N 1 0 430.568 3.650 40 0 IHABRO CCOc1ccc(C[NH+]2CCC(c3cc4c(ncn4C)c(N4CCOCC4)n3)CC2)cc1 ZINC000096155597 557179955 /nfs/dbraw/zinc/17/99/55/557179955.db2.gz XBSFKRLCUNBLRA-UHFFFAOYSA-N 1 0 435.572 3.583 40 0 IHABRO O=C(c1ccccc1C[NH+]1CCCC1)N1C[C@@H](c2ccc(F)cc2)[C@]2(C1)CCCC(=O)N2 ZINC000585261675 557195473 /nfs/dbraw/zinc/19/54/73/557195473.db2.gz AMCSCTWVXJSRER-JYFHCDHNSA-N 1 0 435.543 3.700 40 0 IHABRO CC1(C(=O)N2CC[C@@]3(CN(Cc4ccccc4)C(=O)O3)C2)CC[NH+](Cc2ccccc2)CC1 ZINC000585261984 557197917 /nfs/dbraw/zinc/19/79/17/557197917.db2.gz FGOAEQFNQBRJDI-MHZLTWQESA-N 1 0 447.579 3.912 40 0 IHABRO O=C([C@@H]1C[NH2+]CCO1)N1CCC(c2cccc(Nc3ncc(-c4ccccc4)s3)n2)CC1 ZINC000585263259 557203947 /nfs/dbraw/zinc/20/39/47/557203947.db2.gz SPJNNKBUINXOBE-FQEVSTJZSA-N 1 0 449.580 3.643 40 0 IHABRO Cc1ccc(S(=O)(=O)N2CCCCCC2)cc1C(=O)NCCC[NH+]1CCCCCC1 ZINC000010111297 557203989 /nfs/dbraw/zinc/20/39/89/557203989.db2.gz AFDCXQSQBOBLOM-UHFFFAOYSA-N 1 0 435.634 3.556 40 0 IHABRO Cc1ccc(Cl)cc1N(CCCC(=O)NCCC[NH+]1CCCCCC1)S(C)(=O)=O ZINC000010111283 557204036 /nfs/dbraw/zinc/20/40/36/557204036.db2.gz JNTPBUUJAOAFNQ-UHFFFAOYSA-N 1 0 444.041 3.577 40 0 IHABRO Cc1ccn(CCOc2ccc(C[NH+]3CCC(O)(COc4ccccc4F)CC3)cc2)n1 ZINC000585274158 557218439 /nfs/dbraw/zinc/21/84/39/557218439.db2.gz SUDLYYRHMZZMND-UHFFFAOYSA-N 1 0 439.531 3.816 40 0 IHABRO Cc1cnn(CCOc2ccc(C[NH+]3CCC(O)(COc4ccccc4F)CC3)cc2)c1 ZINC000585274111 557218455 /nfs/dbraw/zinc/21/84/55/557218455.db2.gz RNPCPNIBIZNDJG-UHFFFAOYSA-N 1 0 439.531 3.816 40 0 IHABRO CC(=O)NCCCOc1ccc(C[N@@H+]2CCC[C@@](O)(COc3ccccc3F)CC2)cc1 ZINC000585281123 557220804 /nfs/dbraw/zinc/22/08/04/557220804.db2.gz WJBHIVOMHHYCHX-VWLOTQADSA-N 1 0 444.547 3.527 40 0 IHABRO Cc1cc(OC[C@]2(O)COCC[N@H+](C[C@@]3(O)CC[C@H](c4ccccc4)CC3)C2)ccc1F ZINC000585286781 557225664 /nfs/dbraw/zinc/22/56/64/557225664.db2.gz IRNKLBIQZWCNDU-ZSQFBXSQSA-N 1 0 443.559 3.665 40 0 IHABRO COCCC(=O)N[C@H](c1ccccn1)[C@@H]1CCC[N@H+](Cc2ccc(OC)c(C)c2C)C1 ZINC000057774141 557264085 /nfs/dbraw/zinc/26/40/85/557264085.db2.gz VZBYVNVCVOECGM-BWKNWUBXSA-N 1 0 425.573 3.813 40 0 IHABRO CC[C@H](c1nnnn1CCOC)[N@H+](Cc1cc2ccc(C)cc2[nH]c1=O)C1CCCCC1 ZINC000013063993 557278872 /nfs/dbraw/zinc/27/88/72/557278872.db2.gz FWPDNVJHAUCTQT-JOCHJYFZSA-N 1 0 438.576 3.755 40 0 IHABRO Cc1cccc(N(C)S(=O)(=O)c2cccc(C(=O)NCCC[N@H+]3CCC[C@H](C)C3)c2)c1 ZINC000260565663 557287412 /nfs/dbraw/zinc/28/74/12/557287412.db2.gz RQROSMYUFRIOKV-FQEVSTJZSA-N 1 0 443.613 3.672 40 0 IHABRO COc1ccc(-c2noc(CN(C)C(=O)[C@H]3CCC[N@H+](Cc4ccc(F)cc4)C3)n2)cc1 ZINC000222601365 557359717 /nfs/dbraw/zinc/35/97/17/557359717.db2.gz YFORRCQAVOMWHD-IBGZPJMESA-N 1 0 438.503 3.755 40 0 IHABRO Cc1ccccc1C(=O)N/C(=C\c1ccco1)C(=O)NCCC[N@@H+]1CCc2ccccc2C1 ZINC000223138268 557437802 /nfs/dbraw/zinc/43/78/02/557437802.db2.gz PPKFBGDQDBEHIY-BWAHOGKJSA-N 1 0 443.547 3.924 40 0 IHABRO C[NH+](C)CCCN1C(=S)N[C@H](c2ccccn2)[C@H]1c1ccc(Br)s1 ZINC000223211695 557446419 /nfs/dbraw/zinc/44/64/19/557446419.db2.gz NFRANPVOBVNHQA-HZPDHXFCSA-N 1 0 425.421 3.830 40 0 IHABRO Cc1cc([C@@H]2[C@H](c3ccccn3)NC(=S)N2CCC[NH+](C)C)c(C)n1Cc1cccnc1 ZINC000223214530 557446894 /nfs/dbraw/zinc/44/68/94/557446894.db2.gz KSJOLIBERDZLRV-BJKOFHAPSA-N 1 0 448.640 3.867 40 0 IHABRO Cc1cc([C@H]2[C@@H](c3ccccn3)NC(=S)N2CCC[NH+](C)C)c(C)n1Cc1cccnc1 ZINC000223214473 557446953 /nfs/dbraw/zinc/44/69/53/557446953.db2.gz KSJOLIBERDZLRV-RPWUZVMVSA-N 1 0 448.640 3.867 40 0 IHABRO Cc1cc([C@H]2[C@@H](c3ccccn3)NC(=S)N2CCC[NH+](C)C)c(C)n1-c1nccs1 ZINC000223214982 557446980 /nfs/dbraw/zinc/44/69/80/557446980.db2.gz RXJDNEIAYXDVEI-UXHICEINSA-N 1 0 440.642 3.870 40 0 IHABRO Cc1cc([C@H]2[C@H](c3ccccn3)NC(=S)N2CCC[NH+](C)C)c(C)n1-c1cccnc1 ZINC000223216379 557447207 /nfs/dbraw/zinc/44/72/07/557447207.db2.gz UNLPSWTWODMRET-GOTSBHOMSA-N 1 0 434.613 3.808 40 0 IHABRO COc1ccc(-n2cccc2[C@@H]2[C@@H](c3ccccn3)NC(=S)N2CCC[NH+](C)C)cc1 ZINC000223237701 557449804 /nfs/dbraw/zinc/44/98/04/557449804.db2.gz LUSACEARKGVBFH-DHIUTWEWSA-N 1 0 435.597 3.805 40 0 IHABRO CCOc1ccc(-n2cccc2[C@@H]2[C@H](c3ccccn3)NC(=S)N2CC[NH+](C)C)cc1 ZINC000223280079 557455283 /nfs/dbraw/zinc/45/52/83/557455283.db2.gz RLPIIBPRDLKKFZ-XZOQPEGZSA-N 1 0 435.597 3.805 40 0 IHABRO CC(=O)N[C@H](C)c1ccc([C@@H](O)C[NH+]2CCC3(CC2)C[C@@H](O)c2cc(C)ccc2O3)cc1 ZINC000019219236 557497884 /nfs/dbraw/zinc/49/78/84/557497884.db2.gz MERJWJWNRNHRHK-QFWMQHCXSA-N 1 0 438.568 3.576 40 0 IHABRO CCCC[C@@H](c1nnnn1Cc1ccc(OC)cc1)N1CC[NH+](C2CCCCC2)CC1 ZINC000020141373 557515989 /nfs/dbraw/zinc/51/59/89/557515989.db2.gz GKQWBTJJVDIPRO-QHCPKHFHSA-N 1 0 426.609 3.912 40 0 IHABRO Cc1cccc(N(C)S(=O)(=O)c2cccc(C(=O)NCCC[N@H+]3CCC[C@@H](C)C3)c2)c1 ZINC000224142683 557566065 /nfs/dbraw/zinc/56/60/65/557566065.db2.gz RQROSMYUFRIOKV-HXUWFJFHSA-N 1 0 443.613 3.672 40 0 IHABRO CN(c1ccc(C(=O)NCCC[NH+]2CCCCCC2)cc1)S(=O)(=O)c1cccs1 ZINC000224184332 557572478 /nfs/dbraw/zinc/57/24/78/557572478.db2.gz KTFOACJCJJMAMR-UHFFFAOYSA-N 1 0 435.615 3.569 40 0 IHABRO Cc1cc(C(=O)NCCC[N@H+]2CCC[C@@H](C)C2)ccc1N(C)S(=O)(=O)c1ccccc1 ZINC000224201532 557574820 /nfs/dbraw/zinc/57/48/20/557574820.db2.gz DSILTVYMSBDDLI-LJQANCHMSA-N 1 0 443.613 3.672 40 0 IHABRO Cc1ccc(S(=O)(=O)N(C)c2cccc(C(=O)NCCC[N@H+]3CCC[C@@H](C)C3)c2)cc1 ZINC000224263853 557582503 /nfs/dbraw/zinc/58/25/03/557582503.db2.gz UGOQKGSNEVOLRR-HXUWFJFHSA-N 1 0 443.613 3.672 40 0 IHABRO CN(c1ccc(Cl)c(C(=O)NCCC[NH+](C)C)c1)S(=O)(=O)c1ccc(Cl)cc1 ZINC000224347438 557595650 /nfs/dbraw/zinc/59/56/50/557595650.db2.gz XKTWKCLNXTZMFC-UHFFFAOYSA-N 1 0 444.384 3.500 40 0 IHABRO CCCn1c2ccc(S(=O)(=O)NCc3ccccc3C[NH+]3CCCC3)cc2sc1=O ZINC000224805393 557653340 /nfs/dbraw/zinc/65/33/40/557653340.db2.gz CYFVTCKRTAGBIM-UHFFFAOYSA-N 1 0 445.610 3.547 40 0 IHABRO CCOC(=O)[C@H]1C[C@H]2C(Cl)=C[C@@]13[C@H]1Cc4ccc(OC)c5c4[C@@]3(CC[N@@H+]1C)[C@]2(C)O5 ZINC000253505133 560037596 /nfs/dbraw/zinc/03/75/96/560037596.db2.gz QFJCSTJNJZNCPB-UAGOWRJXSA-N 1 0 429.944 3.666 40 0 biogenic,in-vitro IHABRO COc1ccc2[nH]cc(/C=C(/NC(=O)c3ccccc3)C(=O)N(C)C3CC[NH+](C)CC3)c2c1 ZINC000254818664 568644822 /nfs/dbraw/zinc/64/48/22/568644822.db2.gz JOIHOPNQIWFBBN-BUVRLJJBSA-N 1 0 446.551 3.500 40 0 IHABRO Cn1cc(-c2cc(C(=O)N3[C@@H](Cc4ccccc4)C[C@H]4[NH2+]CCCCC[C@@H]43)ccn2)cn1 ZINC000257203311 568666846 /nfs/dbraw/zinc/66/68/46/568666846.db2.gz APLSVKCPSIKCDP-CAOCKLPOSA-N 1 0 429.568 3.840 40 0 IHABRO CNc1nc(C)c(C(=O)N2CCO[C@@H](c3cc(Nc4ncccc4C)cc(C)n3)C2)s1 ZINC000257221943 568675278 /nfs/dbraw/zinc/67/52/78/568675278.db2.gz DRGCDPYJJVOYTG-GOSISDBHSA-N 1 0 438.557 3.857 40 0 IHABRO Cc1nc2cc([C@H]3CC[N@H+](Cc4cccnc4)C3)nn2c(C)c1CCC(=O)NC(C)(C)C ZINC000257234344 568681134 /nfs/dbraw/zinc/68/11/34/568681134.db2.gz GTCKRTKWWUGWHD-FQEVSTJZSA-N 1 0 434.588 3.578 40 0 IHABRO NC(=O)C[C@]1(COc2cccc(Cl)c2)CN(Cc2ccc(C(F)(F)F)cc2)CCO1 ZINC000257251203 568688959 /nfs/dbraw/zinc/68/89/59/568688959.db2.gz JPVOGJMZGBUODT-HXUWFJFHSA-N 1 0 442.865 3.884 40 0 IHABRO CCc1nccn1-c1cccc([C@H]2CCCN2C(=O)C2CC[NH+](Cc3cccnc3)CC2)n1 ZINC000257253354 568690186 /nfs/dbraw/zinc/69/01/86/568690186.db2.gz JYNWPZVMYYRNMH-HSZRJFAPSA-N 1 0 444.583 3.800 40 0 IHABRO c1cc2c(C[C@@H]3COCC[N@@H+](Cc4cccc(OCc5ccccn5)c4)C3)cccn2n1 ZINC000257286943 568705398 /nfs/dbraw/zinc/70/53/98/568705398.db2.gz PNSQHPHLAQKBJY-QFIPXVFZSA-N 1 0 428.536 3.999 40 0 IHABRO COc1ccc(Nc2cc(C)[nH+]c([C@@H]3CCN(C(=O)Cn4nnc5ccccc54)C3)c2)cc1 ZINC000257293934 568708478 /nfs/dbraw/zinc/70/84/78/568708478.db2.gz QRTLWSIMQMKFAG-GOSISDBHSA-N 1 0 442.523 3.903 40 0 IHABRO Cc1cc(Nc2ccc(F)cc2)cc([C@@H]2CCCN(S(=O)(=O)c3cn(C)cn3)C2)[nH+]1 ZINC000257300756 568711650 /nfs/dbraw/zinc/71/16/50/568711650.db2.gz RVOWFYPKVBCULH-MRXNPFEDSA-N 1 0 429.521 3.575 40 0 IHABRO CN(C(=O)C1(C)CCN(C(=O)c2ccccc2F)CC1)[C@@H]1CCCN(c2ccccn2)C1 ZINC000257307148 568714367 /nfs/dbraw/zinc/71/43/67/568714367.db2.gz SXJYMKBSVNPYQD-LJQANCHMSA-N 1 0 438.547 3.590 40 0 IHABRO CC(=O)N1[C@H](Cc2ccccc2)[C@@H]2C[C@@]3(C)[C@H](CCCC[C@@H]13)N2C(=O)C[NH+]1CCCCC1 ZINC000257312245 568716581 /nfs/dbraw/zinc/71/65/81/568716581.db2.gz UMZQSSYFFYXDPP-AMVJKZIMSA-N 1 0 437.628 3.864 40 0 IHABRO Cc1cc(Nc2ccc(F)cn2)cc(C2CCN(C(=O)[C@H]3CC(=O)OC3(C)C)CC2)[nH+]1 ZINC000257325263 568722544 /nfs/dbraw/zinc/72/25/44/568722544.db2.gz WSEIMVPGDFLVOI-GOSISDBHSA-N 1 0 426.492 3.715 40 0 IHABRO COCCNC(=O)c1sc2nccnc2c1[C@H]1CCC[N@H+](Cc2cccc(F)c2)C1 ZINC000257331239 568724885 /nfs/dbraw/zinc/72/48/85/568724885.db2.gz XRYCGJSBUDLIPV-INIZCTEOSA-N 1 0 428.533 3.586 40 0 IHABRO O=C1N(Cc2ccncc2)CCO[C@@]12C[N@H+](Cc1ccc(Cl)cc1)C[C@H]2c1cccnc1 ZINC000306126182 568764222 /nfs/dbraw/zinc/76/42/22/568764222.db2.gz DOYWLJZAPUBVST-UKILVPOCSA-N 1 0 448.954 3.527 40 0 IHABRO CCc1ccc(C[NH+]2CCC3(CC2)CN(C(=O)OC)Cc2nnc(-c4ccccc4)n23)o1 ZINC000306135830 568769190 /nfs/dbraw/zinc/76/91/90/568769190.db2.gz PCEHUNDTNSLRSW-UHFFFAOYSA-N 1 0 435.528 3.674 40 0 IHABRO COc1ccc(C[NH+]2CCC3(CC2)CN(C)C(=O)c2cnc(-c4ccccc4)nc23)cc1 ZINC000306137763 568770084 /nfs/dbraw/zinc/77/00/84/568770084.db2.gz RFKSQMDVKMKUIS-UHFFFAOYSA-N 1 0 428.536 3.772 40 0 IHABRO CC(C)NC(=O)c1nnc2n1C[C@@H]1[N@@H+](Cc3ccsc3)CC[C@@]1(c1ccccc1)CC2 ZINC000306139473 568771239 /nfs/dbraw/zinc/77/12/39/568771239.db2.gz SYFGYOLRUYMCCE-GBXCKJPGSA-N 1 0 435.597 3.637 40 0 IHABRO CC(C)n1cnc([C@H]2C[N@H+](Cc3ccsc3)C[C@@]23CCN(Cc2cccnc2)C3=O)c1 ZINC000306140796 568771722 /nfs/dbraw/zinc/77/17/22/568771722.db2.gz VEJQGDQBXYEMSN-QPPBQGQZSA-N 1 0 435.597 3.939 40 0 IHABRO O=C1N(Cc2ccncc2)CCO[C@@]12C[N@H+](Cc1cccc(Cl)c1)C[C@H]2c1cccnc1 ZINC000306144108 568773733 /nfs/dbraw/zinc/77/37/33/568773733.db2.gz YWGVFYYMHKYUED-UKILVPOCSA-N 1 0 448.954 3.527 40 0 IHABRO Cc1ccc(Nc2cc(-c3ccncc3)nc(NCCC[NH+](C)C)n2)cc1C(F)(F)F ZINC000328983180 568808457 /nfs/dbraw/zinc/80/84/57/568808457.db2.gz HEPASYZPLBBLJV-UHFFFAOYSA-N 1 0 430.478 3.817 40 0 IHABRO C[NH+](C)CCNc1nc(Nc2c(Cl)cccc2C(F)(F)F)cc(-c2ccncc2)n1 ZINC000329009635 568809312 /nfs/dbraw/zinc/80/93/12/568809312.db2.gz LWASAXRAUNBYKA-UHFFFAOYSA-N 1 0 436.869 3.772 40 0 IHABRO C[NH+](C)CCCNc1nc(Nc2ccccc2)cc(-c2cccc(OC(F)(F)F)c2)n1 ZINC000329017901 568809439 /nfs/dbraw/zinc/80/94/39/568809439.db2.gz NNPQVFICBDCUIO-UHFFFAOYSA-N 1 0 431.462 3.993 40 0 IHABRO COCCCNC(=O)c1ccccc1NC(=O)C1CC[NH+](Cc2cccc(Cl)c2)CC1 ZINC000009063355 569219742 /nfs/dbraw/zinc/21/97/42/569219742.db2.gz DFJWLDALTAAZOK-UHFFFAOYSA-N 1 0 443.975 3.957 40 0 IHABRO COc1cccc(OC)c1C[N@@H+]1CCC[C@H]([C@@H](NC(=O)c2ccccn2)c2ccccn2)C1 ZINC000019567046 569226935 /nfs/dbraw/zinc/22/69/35/569226935.db2.gz DIMAJWSELOWJCI-UQBPGWFLSA-N 1 0 446.551 3.877 40 0 IHABRO CCOCc1cc(C[N@@H+]2CC[C@H](c3nc(N(C)C)ncc3-c3cncnc3)C2)ccc1OC ZINC000019695059 569229562 /nfs/dbraw/zinc/22/95/62/569229562.db2.gz NXFXQAXIMIHMRP-IBGZPJMESA-N 1 0 448.571 3.534 40 0 IHABRO COCc1ccc(OC)c(C[N@@H+]2CCC[C@@H](c3ncc(C(=O)N4CCCC4)c(C)n3)C2)c1 ZINC000019762977 569237922 /nfs/dbraw/zinc/23/79/22/569237922.db2.gz UNIQAUQVVVOMSM-HXUWFJFHSA-N 1 0 438.572 3.556 40 0 IHABRO CCn1nc(C)c(C[N@@H+]2CCC[C@H](c3ncc(C(=O)NCc4ccccc4)c(C)n3)C2)c1C ZINC000019765402 569238810 /nfs/dbraw/zinc/23/88/10/569238810.db2.gz PMNZKYMWZRLPPR-QFIPXVFZSA-N 1 0 446.599 3.928 40 0 IHABRO CCOC(=O)C1=C(C)NC(Sc2nc(C)cc(C[NH2+]C)c2C#N)=N[C@@H]1c1ccccc1 ZINC000033525364 569244390 /nfs/dbraw/zinc/24/43/90/569244390.db2.gz HLLNGRHEVCDFMQ-HXUWFJFHSA-N 1 0 435.553 3.611 40 0 IHABRO CNc1nc([C@H]2CCC[NH2+]C2)nc2c1CCN(C(=O)c1ccccc1-c1ccccc1)C2 ZINC000019708851 569327409 /nfs/dbraw/zinc/32/74/09/569327409.db2.gz JTJIMYABMGDPKA-IBGZPJMESA-N 1 0 427.552 3.851 40 0 IHABRO COc1ccccc1CNC(=O)c1cc([C@H]2CC[N@H+](Cc3ccc4ncccc4c3)C2)n[nH]1 ZINC000019707691 569327503 /nfs/dbraw/zinc/32/75/03/569327503.db2.gz AMXIWBCYAMGPOH-NRFANRHFSA-N 1 0 441.535 3.886 40 0 IHABRO CC(C)(C)OC(=O)N[C@]1(C[NH3+])[C@@H](c2cccc(Cl)c2)[C@H]1S(=O)(=O)c1ccccc1 ZINC000242687465 569462115 /nfs/dbraw/zinc/46/21/15/569462115.db2.gz UGWFIKWKIQAQFF-WAOWUJCRSA-N 1 0 436.961 3.502 40 0 IHABRO Cc1cc(OC(F)(F)F)ccc1Nc1cc(-c2cccnc2)nc(NCC[NH+](C)C)n1 ZINC000329064370 569584069 /nfs/dbraw/zinc/58/40/69/569584069.db2.gz XJNSUNNXWSRCQK-UHFFFAOYSA-N 1 0 432.450 4.463 40 0 IHABRO