smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name N#Cc1ccc(C[NH+]2CCC(Cc3ccc(CN4CCOCC4)cc3)CC2)cc1 ZINC000581810371 870043646 /nfs/dbraw/zinc/04/36/46/870043646.db2.gz PMOWIMSOKDPSNQ-UHFFFAOYSA-N 1 0 389.543 3.845 50 30 GHEARO COc1ccc([C@H](CNc2oc(-c3ccco3)nc2C#N)[NH+](C)C)cc1OC ZINC000027990757 900355244 /nfs/dbraw/zinc/35/52/44/900355244.db2.gz WHPAUUZVSNESHW-HNNXBMFYSA-N 1 0 382.420 3.538 50 30 GHEARO C=CC[NH+](CC=C)[C@@H]1CCc2c(c(C(=O)N(C)C)nn2CC2CCCCC2)C1 ZINC000014540668 919333038 /nfs/dbraw/zinc/33/30/38/919333038.db2.gz MZGWKDQGMDLVNJ-LJQANCHMSA-N 1 0 384.568 3.697 50 30 GHEARO CN(CCC[NH+]1CCCCCC1)C(=O)c1cccc(-c2ncccc2C#N)c1 ZINC000426492814 529886797 /nfs/dbraw/zinc/88/67/97/529886797.db2.gz NCMJYJBXYOTGQM-UHFFFAOYSA-N 1 0 376.504 3.958 50 30 GHEARO C/C(=[NH+]/c1cc(C)cc(C)c1)N(C)CCNS(=O)(=O)c1ccc(Cl)cc1 ZINC000005749757 204150068 /nfs/dbraw/zinc/15/00/68/204150068.db2.gz PBFNOSDIIXWECH-JWGURIENSA-N 1 0 393.940 3.917 50 30 GHEARO C=CCCC(=O)N1CCC[C@H]([NH+]2CCN(c3cccc(C(F)(F)F)c3)CC2)C1 ZINC000055168744 518692142 /nfs/dbraw/zinc/69/21/42/518692142.db2.gz CNTHPZOHHIULIA-IBGZPJMESA-N 1 0 395.469 3.785 50 30 GHEARO C=CC[NH2+][C@@H]1CCc2c(sc3ncn(CCc4ccccc4Cl)c(=O)c23)C1 ZINC000014996282 518959550 /nfs/dbraw/zinc/95/95/50/518959550.db2.gz TUVVZBIQRVVWDG-OAHLLOKOSA-N 1 0 399.947 3.987 50 30 GHEARO OCC#Cc1csc(C[N@@H+]2CC[C@]3(C2)CCCN(Cc2ccc(F)cc2)C3)c1 ZINC000012706086 527520408 /nfs/dbraw/zinc/52/04/08/527520408.db2.gz JRACYCPBEDKEQM-HSZRJFAPSA-N 1 0 398.547 3.719 50 30 GHEARO OCCC#Cc1ccc(C[NH2+][C@H]2CCCN(c3nc4ccccc4s3)C2)cc1 ZINC000012299385 570236397 /nfs/dbraw/zinc/23/63/97/570236397.db2.gz CFVIQXSBNAXQNY-FQEVSTJZSA-N 1 0 391.540 3.789 50 30 GHEARO C[N+]1(Cc2c(Cl)cccc2Cl)CCN(/C=C/C(=O)C(F)(F)F)CC1 ZINC000005577066 570263471 /nfs/dbraw/zinc/26/34/71/570263471.db2.gz YQPSKAGJJIZFOW-AATRIKPKSA-N 1 0 382.233 3.901 50 30 GHEARO C=CCOc1ccc(C(=O)NC[C@@H](c2cccc(OC)c2)[NH+]2CCCC2)cc1 ZINC000023081403 570297648 /nfs/dbraw/zinc/29/76/48/570297648.db2.gz TXTARMFSJHKALD-QFIPXVFZSA-N 1 0 380.488 3.827 50 30 GHEARO C=CCOC[C@H](O)C[N@@H+](CCC)Cc1c(-c2ccccc2)noc1N1CCCC1 ZINC000036156293 570553566 /nfs/dbraw/zinc/55/35/66/570553566.db2.gz WELJXGHXHRBZRE-HXUWFJFHSA-N 1 0 399.535 3.717 50 30 GHEARO C=CCCO[C@@H](C)C(=O)Nc1ccc(N2CC[NH+](C(C)C)CC2)cc1OCC ZINC000170606062 570863691 /nfs/dbraw/zinc/86/36/91/570863691.db2.gz PSNWBZFCTAYDLJ-SFHVURJKSA-N 1 0 389.540 3.535 50 30 GHEARO Cc1ccc(C(=O)C2=C(O)C(=O)N(CCC[NH+](C)C)[C@@H]2c2ccc(C)cc2)cc1 ZINC000019208994 570960125 /nfs/dbraw/zinc/96/01/25/570960125.db2.gz WTYVRTKCUQQCAS-OAQYLSRUSA-N 1 0 392.499 3.833 50 30 GHEARO N#Cc1ccc(N2CCN(C(=O)c3ccc(C[NH+]4CCCCC4)cc3)CC2)cc1 ZINC000826779316 864786515 /nfs/dbraw/zinc/78/65/15/864786515.db2.gz TUOGBZGFJLEAFZ-UHFFFAOYSA-N 1 0 388.515 3.507 50 30 GHEARO Cc1c[nH+]c(C2CCOCC2)n1C[C@H]1CCCN(C(=O)c2ccc(C#N)cc2)C1 ZINC000581806922 870036934 /nfs/dbraw/zinc/03/69/34/870036934.db2.gz DIEFEWZFAOUDDU-IBGZPJMESA-N 1 0 392.503 3.510 50 30 GHEARO COc1ccc([C@@H](CNc2oc(-c3ccco3)nc2C#N)[NH+](C)C)cc1OC ZINC000027990750 900355487 /nfs/dbraw/zinc/35/54/87/900355487.db2.gz WHPAUUZVSNESHW-OAHLLOKOSA-N 1 0 382.420 3.538 50 30 GHEARO C=C1CCC[C@]2(C)C[C@H]3OC(=O)[C@H](C[NH+]4CCC(C(=O)OCC)CC4)[C@H]3C[C@@H]12 ZINC000004028588 907446326 /nfs/dbraw/zinc/44/63/26/907446326.db2.gz DMLONNLDGVEKRB-DUXQTRJFSA-N 1 0 389.536 3.576 50 30 biogenic GHEARO N#Cc1ccccc1OCC[N@H+]1CCCC[C@@H]1CNC(=O)Nc1ccccc1 ZINC000059931914 205180513 /nfs/dbraw/zinc/18/05/13/205180513.db2.gz ALXMQUJNQGSHDF-HXUWFJFHSA-N 1 0 378.476 3.613 50 30 GHEARO CC(C)(C)C(=O)N1CCC2(CC1)Nc1cccnc1[NH+]=C2NCc1ccccc1 ZINC000096309701 518563340 /nfs/dbraw/zinc/56/33/40/518563340.db2.gz MHKBEROPABUFLG-UHFFFAOYSA-N 1 0 391.519 3.925 50 30 biogenic GHEARO C=CCCC(=O)N1CCC[C@@H]([NH+]2CCN(c3cccc(C(F)(F)F)c3)CC2)C1 ZINC000055168746 518691792 /nfs/dbraw/zinc/69/17/92/518691792.db2.gz CNTHPZOHHIULIA-LJQANCHMSA-N 1 0 395.469 3.785 50 30 GHEARO C=CCc1cc(C[N@@H+]2C[C@H]3CC[C@@H]2CN(C(=O)c2ccncc2)C3)ccc1OC ZINC000095358466 519130787 /nfs/dbraw/zinc/13/07/87/519130787.db2.gz WUIJIMOSMHTVNG-DENIHFKCSA-N 1 0 391.515 3.555 50 30 GHEARO CC[NH+](CC)CCN1C(=O)C(O)=C(C(=O)c2cccs2)[C@@H]1c1cccs1 ZINC000020135401 520659736 /nfs/dbraw/zinc/65/97/36/520659736.db2.gz XIELXDZRBKXPID-INIZCTEOSA-N 1 0 390.530 3.730 50 30 GHEARO CC[NH+](CC)CCN1C(=O)C(O)=C(C(=O)c2ccccc2)[C@H]1c1ccccc1F ZINC000019771545 520661006 /nfs/dbraw/zinc/66/10/06/520661006.db2.gz OYLBPNFVCUONNZ-HXUWFJFHSA-N 1 0 396.462 3.746 50 30 GHEARO COc1cccc(C(=O)[C@@H]2CCC[N@H+](Cc3ccc(C#CCCO)cc3)C2)c1 ZINC000012314852 525839941 /nfs/dbraw/zinc/83/99/41/525839941.db2.gz ZMQODXLKBQWDQY-JOCHJYFZSA-N 1 0 377.484 3.524 50 30 GHEARO Cc1ccc(C)c(C(=O)C2=C(O)C(=O)N(CC[NH+](C)C)[C@H]2c2cccs2)c1 ZINC000019131966 570847616 /nfs/dbraw/zinc/84/76/16/570847616.db2.gz BTBPXFDJWZFFJU-SFHVURJKSA-N 1 0 384.501 3.505 50 30 GHEARO C=CCc1ccc(C(=O)N2CCC[C@@H](c3nccn3CCC[NH+](C)C)C2)cc1 ZINC000095530135 570996225 /nfs/dbraw/zinc/99/62/25/570996225.db2.gz RSARDCPOXZWYGS-OAQYLSRUSA-N 1 0 380.536 3.583 50 30 GHEARO C[C@H]1C[NH+](Cc2ccc(CNc3ccc(C#N)cc3[N+](=O)[O-])cc2)C[C@H](C)O1 ZINC000030001621 900484925 /nfs/dbraw/zinc/48/49/25/900484925.db2.gz YMYDZTARLNRQFV-HOTGVXAUSA-N 1 0 380.448 3.688 50 30 GHEARO C=CCOc1cc(Cl)c(C[N@@H+]2CCCC[C@H]2CCNC(C)=O)cc1OC ZINC000952961226 904640426 /nfs/dbraw/zinc/64/04/26/904640426.db2.gz AJCQWOKSDJPVBV-KRWDZBQOSA-N 1 0 380.916 3.794 50 30 GHEARO N#Cc1ccccc1C[N@H+]1CC[C@@]2(C1)CCCN(Cc1ccc(F)c(F)c1)C2=O ZINC000426503711 231231521 /nfs/dbraw/zinc/23/15/21/231231521.db2.gz VMRMKNQKYSLCEM-HSZRJFAPSA-N 1 0 395.453 3.851 50 30 GHEARO CN(Cc1ccc(C#N)cc1)C(=O)NC[C@@H]1CCC[N@H+](Cc2ccccc2)C1 ZINC000058265034 205171345 /nfs/dbraw/zinc/17/13/45/205171345.db2.gz PHEAYOPCYVVNHQ-QFIPXVFZSA-N 1 0 376.504 3.612 50 30 GHEARO CN(Cc1ccc(C#N)cc1)C(=O)NC[C@H]1CCC[N@H+](Cc2ccccc2)C1 ZINC000058265035 205171955 /nfs/dbraw/zinc/17/19/55/205171955.db2.gz PHEAYOPCYVVNHQ-JOCHJYFZSA-N 1 0 376.504 3.612 50 30 GHEARO N#Cc1cccc(C[N@H+]2C[C@@H](c3cccc(F)c3F)[C@@H]3[C@H]2C2CCN3CC2)c1 ZINC000071764549 205294886 /nfs/dbraw/zinc/29/48/86/205294886.db2.gz SNLHOFAWDNXKTI-WWPVKYPJSA-N 1 0 379.454 3.899 50 30 GHEARO CC[NH+](CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(C)cc2)[C@H]1c1ccc(C)o1 ZINC000102879822 520648327 /nfs/dbraw/zinc/64/83/27/520648327.db2.gz BQVIFCNAERBSJZ-YDJIHCHBSA-N 1 0 396.487 3.660 50 30 GHEARO COc1ccc(-c2c[n+](CC(=O)Nc3ccc(C)cc3C)c3n2CCC3)cc1 ZINC000013768657 523080718 /nfs/dbraw/zinc/08/07/18/523080718.db2.gz FEZLJBWCTZPDBH-UHFFFAOYSA-O 1 0 376.480 3.653 50 30 GHEARO COc1ccc(-c2c[n+](CC(=O)N(c3ccccc3)C(C)C)c3n2CCC3)cc1 ZINC000017207689 523082751 /nfs/dbraw/zinc/08/27/51/523082751.db2.gz CHIMJICPKMTJMK-UHFFFAOYSA-N 1 0 390.507 3.839 50 30 GHEARO Cc1ccc([C@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2CC[NH+](C)C)cc1 ZINC000019898796 525984109 /nfs/dbraw/zinc/98/41/09/525984109.db2.gz LTUNAIAXDXGGHY-IBGZPJMESA-N 1 0 398.890 3.788 50 30 GHEARO O=C(c1ccccc1)N1CC[C@@]2(C1)Nc1cccnc1[NH+]=C2NCc1ccccc1 ZINC000096309974 526794866 /nfs/dbraw/zinc/79/48/66/526794866.db2.gz XTXBMMAVWVLCMD-DEOSSOPVSA-N 1 0 397.482 3.803 50 30 biogenic GHEARO CC[C@H]1CO[C@H](C)C[N@@H+]1CCC(=O)Nc1sc2c(c1C#N)CCCCC2 ZINC000012950927 570318420 /nfs/dbraw/zinc/31/84/20/570318420.db2.gz QRPLSNGRSOEHCR-CABCVRRESA-N 1 0 375.538 3.717 50 30 GHEARO Cc1cccc(OCC[N@@H+](C)Cc2cc(=O)n3c4ccccc4[nH]c3c2C#N)c1 ZINC000024680051 570389571 /nfs/dbraw/zinc/38/95/71/570389571.db2.gz SDYFDJPSFWGPLA-LJQANCHMSA-N 1 0 386.455 3.543 50 30 GHEARO N#Cc1ccc(NC(=O)CC[NH+]2CCC(OC3CCCC3)CC2)cc1Cl ZINC000121125172 570449523 /nfs/dbraw/zinc/44/95/23/570449523.db2.gz NFTCWHHCKOQYHE-UHFFFAOYSA-N 1 0 375.900 3.964 50 30 GHEARO COc1ccc(NC(=S)NCCCN2CC[NH+](C3CCCCC3)CC2)cc1 ZINC000020153925 860500272 /nfs/dbraw/zinc/50/02/72/860500272.db2.gz POTGMSWCZTUNLO-UHFFFAOYSA-N 1 0 390.597 3.733 50 30 GHEARO O=C(c1ccc2c(c1)OCCO2)C(C(=S)Nc1ccccc1)[n+]1ccccc1 ZINC000003340644 901138663 /nfs/dbraw/zinc/13/86/63/901138663.db2.gz BIYFCNSJISZZMK-UHFFFAOYSA-O 1 0 391.472 3.796 50 30 GHEARO C=CCn1nc(C(=O)N2CCCCCC2)c2c1CC[C@H]([N@H+](CC)CC(=C)C)C2 ZINC000014536574 919331821 /nfs/dbraw/zinc/33/18/21/919331821.db2.gz TULRXUNCBNJEGD-IBGZPJMESA-N 1 0 384.568 3.841 50 30 GHEARO Cc1cc(C)cc(N2C(=O)C[n+]3ccccc3[C@H]2C(=O)Nc2ccccc2C)c1 ZINC000005006458 204102626 /nfs/dbraw/zinc/10/26/26/204102626.db2.gz ZIJDVFJPXXDYKZ-QHCPKHFHSA-O 1 0 386.475 3.626 50 30 GHEARO CC[NH+](CC)CCCN1C(=O)C(O)=C(C(=O)c2ccccc2)[C@H]1c1ccccc1 ZINC000005488552 204136127 /nfs/dbraw/zinc/13/61/27/204136127.db2.gz HKMXKJBSRLFWSR-JBCNATCCSA-N 1 0 392.499 3.840 50 30 GHEARO CC(C)[C@H]([NH2+]CC(=O)Nc1c(C#N)cnn1-c1ccccc1)c1cccs1 ZINC000058209625 205169162 /nfs/dbraw/zinc/16/91/62/205169162.db2.gz ROAAOMOWKWTOBI-IBGZPJMESA-N 1 0 379.489 3.731 50 30 GHEARO N#Cc1ccc(OC[C@H](O)C[N@H+](Cc2ccccc2C(F)(F)F)C2CC2)cc1 ZINC000059387291 205178042 /nfs/dbraw/zinc/17/80/42/205178042.db2.gz XLHDIKRHRVGWLI-GOSISDBHSA-N 1 0 390.405 3.981 50 30 GHEARO CC[NH+](CC)CCN1C(=O)C(O)=C(C(=O)c2ccccc2)[C@@H]1c1ccccc1F ZINC000019771544 520658870 /nfs/dbraw/zinc/65/88/70/520658870.db2.gz OYLBPNFVCUONNZ-FQEVSTJZSA-N 1 0 396.462 3.746 50 30 GHEARO COc1ccc(C(=O)[C@H]2CCC[N@H+](Cc3ccc(C#CCCO)cc3)C2)cc1F ZINC000012026196 523779649 /nfs/dbraw/zinc/77/96/49/523779649.db2.gz ADPYZLWJEHJGCR-NRFANRHFSA-N 1 0 395.474 3.663 50 30 GHEARO O=C1c2cccn2C/C1=C\c1cc[n+](Cc2ccc(Br)cc2)cc1 ZINC000013114531 534853893 /nfs/dbraw/zinc/85/38/93/534853893.db2.gz LZVMRDFUYKAPOL-SFQUDFHCSA-N 1 0 380.265 3.866 50 30 GHEARO O=C(CC[C@H]1CCC[N@H+](CC#Cc2ccccc2)C1)NCc1ccccc1F ZINC000012093206 570235007 /nfs/dbraw/zinc/23/50/07/570235007.db2.gz YVLVFAKYDPAXBC-OAQYLSRUSA-N 1 0 378.491 3.986 50 30 GHEARO C=CCn1nc(C(=O)N2CCCCC2)c2c1CC[C@@H]([NH2+]CC1CCCCC1)C2 ZINC000014747595 570245679 /nfs/dbraw/zinc/24/56/79/570245679.db2.gz WULRLADCJAZTKI-LJQANCHMSA-N 1 0 384.568 3.722 50 30 GHEARO C[N@H+](CCc1ccccc1)[C@@H]1CCCN(Cc2ccc(C#CC(C)(C)O)cc2)C1 ZINC000023374855 570299997 /nfs/dbraw/zinc/29/99/97/570299997.db2.gz NUEHCNBWGRBQTE-RUZDIDTESA-N 1 0 390.571 3.948 50 30 GHEARO C[C@@H]1C[N@H+](Cc2ccc(C#N)cc2)CCN1c1ncnc2sc3c(c21)CCC3 ZINC000170596348 570854706 /nfs/dbraw/zinc/85/47/06/570854706.db2.gz KKFQIMCDNZIRSL-OAHLLOKOSA-N 1 0 389.528 3.762 50 30 GHEARO CCOc1cccc(/C=N/c2ccc(C(=O)NCC[NH+](CC)CC)cc2)c1O ZINC000044836013 570978617 /nfs/dbraw/zinc/97/86/17/570978617.db2.gz YLKYFVBQRHDVBW-LFVJCYFKSA-N 1 0 383.492 3.613 50 30 GHEARO C=C1CCC[C@]2(C)C[C@H]3OC(=O)[C@@H](C[NH+]4CCN(c5ccccn5)CC4)[C@H]3C[C@@H]12 ZINC000012653178 859501484 /nfs/dbraw/zinc/50/14/84/859501484.db2.gz QMEJGQOTWQAANE-IZBDVAQHSA-N 1 0 395.547 3.518 50 30 biogenic GHEARO CC[NH+](CC)CCN1C(=O)C(O)=C(C(=O)c2cccs2)[C@@H]1c1ccc(C)cc1 ZINC000020171830 860506896 /nfs/dbraw/zinc/50/68/96/860506896.db2.gz MXOQBZXMDSUJSG-IBGZPJMESA-N 1 0 398.528 3.977 50 30 GHEARO N#Cc1ccsc1NC(=O)CC[N@@H+]1CCC[C@@H]1c1ccc2c(c1)OCCO2 ZINC000021473101 900184666 /nfs/dbraw/zinc/18/46/66/900184666.db2.gz GURIPEFAJWPXCM-MRXNPFEDSA-N 1 0 383.473 3.557 50 30 GHEARO C#CCN(CC=C)C(=O)c1cc(OC)ccc1OC1CC[NH+](C2CCCC2)CC1 ZINC000012705125 919299232 /nfs/dbraw/zinc/29/92/32/919299232.db2.gz IXSNJINEGXLTCG-UHFFFAOYSA-N 1 0 396.531 3.742 50 30 GHEARO C[C@]12CCC[C@]3(CO3)[C@H]1C[C@@H]1[C@H](C[N@@H+]3CCc4ccccc4C3)C(=O)O[C@@H]1C2 ZINC000012659756 927407376 /nfs/dbraw/zinc/40/73/76/927407376.db2.gz QRQMVOJVQOCKSG-SJHWQXQCSA-N 1 0 381.516 3.572 50 30 biogenic GHEARO N#Cc1ccccc1C[N@H+]1CCC[C@H](C(=O)Nc2ccc(Br)cn2)C1 ZINC000047261966 205109652 /nfs/dbraw/zinc/10/96/52/205109652.db2.gz FMDZOGQVSAEBTA-INIZCTEOSA-N 1 0 399.292 3.566 50 30 GHEARO CC1(C)CC(N2CC(=O)C(c3nc(-c4ccccc4)cs3)=C2N)CC(C)(C)[NH2+]1 ZINC000009576532 520283617 /nfs/dbraw/zinc/28/36/17/520283617.db2.gz HMQREGIPXMADGF-UHFFFAOYSA-N 1 0 396.560 3.631 50 30 GHEARO COc1ccccc1NC(=O)C[n+]1cc(-c2ccc(Cl)cc2)n2c1CCC2 ZINC000013778097 524604662 /nfs/dbraw/zinc/60/46/62/524604662.db2.gz MADSPRNGKKATKV-UHFFFAOYSA-O 1 0 382.871 3.690 50 30 GHEARO C=CCn1c2ccc(C)cc2cc(C[NH2+]Cc2cccc(OC)c2OC)c1=O ZINC000299765580 570652553 /nfs/dbraw/zinc/65/25/53/570652553.db2.gz BVSTWCMRROLBLQ-UHFFFAOYSA-N 1 0 378.472 3.803 50 30 GHEARO C#CCCOc1ccc(CNc2ccc(C(=O)NCC[NH+](CC)CC)cc2)cc1 ZINC000170616129 570874572 /nfs/dbraw/zinc/87/45/72/570874572.db2.gz WJZYWRRWVJHBQP-UHFFFAOYSA-N 1 0 393.531 3.772 50 30 GHEARO C#CCOC[C@H](O)C[N@H+](Cc1cccn1Cc1ccc(F)cc1)[C@H](C)C(C)C ZINC000104912336 570908047 /nfs/dbraw/zinc/90/80/47/570908047.db2.gz CZVPUEKEXVFVJS-AUSIDOKSSA-N 1 0 386.511 3.533 50 30 GHEARO N#Cc1ccccc1NC(=O)C[N@H+](Cc1ccc2c(c1)OCO2)C1CCCC1 ZINC000012772481 571026446 /nfs/dbraw/zinc/02/64/46/571026446.db2.gz NWRKAIGEKMUPBT-UHFFFAOYSA-N 1 0 377.444 3.670 50 30 GHEARO Cc1nc2ccc(N=Cc3c(C)c(C#N)c4[nH]c5ccccc5n4c3=O)cc2[nH]1 ZINC000252623218 571034961 /nfs/dbraw/zinc/03/49/61/571034961.db2.gz OMPDJPDHNIWGPR-UHFFFAOYSA-N 1 0 380.411 3.896 50 30 GHEARO CCn1cc(C[N@@H+]2CCC[C@@H](CNC(=O)c3cc4ccccc4o3)C2)cc1C#N ZINC000826773310 864786293 /nfs/dbraw/zinc/78/62/93/864786293.db2.gz KJXVQHYSSFFUBK-KRWDZBQOSA-N 1 0 390.487 3.768 50 30 GHEARO Cc1c(C#N)c2nc3ccccc3n2c(N2CC[NH2+]CC2)c1Cc1ccccc1 ZINC000005297416 204124887 /nfs/dbraw/zinc/12/48/87/204124887.db2.gz KFUXDPTVDFRJJC-UHFFFAOYSA-N 1 0 381.483 3.668 50 30 GHEARO CC1(C)Cc2c(C#N)c(OCC[NH+]3CCCCC3)nc(-c3ccco3)c2CO1 ZINC000012324207 204397290 /nfs/dbraw/zinc/39/72/90/204397290.db2.gz ZXZOTBVVQQSMRF-UHFFFAOYSA-N 1 0 381.476 3.929 50 30 GHEARO N#Cc1ccc(OC[C@@H](O)C[N@H+](Cc2ccccc2C(F)(F)F)C2CC2)cc1 ZINC000059387290 205177876 /nfs/dbraw/zinc/17/78/76/205177876.db2.gz XLHDIKRHRVGWLI-SFHVURJKSA-N 1 0 390.405 3.981 50 30 GHEARO CC(C)[C@@H]1C[N@H+](Cc2ccc(C#N)cc2)CCC(=O)N1Cc1ccc(F)cc1 ZINC000071712088 205288158 /nfs/dbraw/zinc/28/81/58/205288158.db2.gz NEOBLSLBTMISJX-QFIPXVFZSA-N 1 0 379.479 3.956 50 30 GHEARO CC[NH+](CC)CCCN1C(=O)C(O)=C(C(=O)c2ccc(C)o2)[C@@H]1c1ccccc1 ZINC000020189099 205915590 /nfs/dbraw/zinc/91/55/90/205915590.db2.gz ZWVZJWGLJLWMBH-FQEVSTJZSA-N 1 0 396.487 3.898 50 30 GHEARO C[NH+](C)[C@H](CNc1oc(-c2ccc(Br)o2)nc1C#N)c1ccco1 ZINC000027988560 206025138 /nfs/dbraw/zinc/02/51/38/206025138.db2.gz OEUAPDDXQUKUCF-LLVKDONJSA-N 1 0 391.225 3.877 50 30 GHEARO C=C(C)C[N@@H+](CC)Cc1ccc(C(=O)NCc2cc3ccccc3s2)c(=O)[nH]1 ZINC000014989369 518599588 /nfs/dbraw/zinc/59/95/88/518599588.db2.gz RTZMDNWBGRTYBJ-UHFFFAOYSA-N 1 0 395.528 3.918 50 30 GHEARO C=CCc1cc(C[N@@H+]2C[C@H]3CC[C@@H]2CN(Cc2cccnc2)C3)ccc1OC ZINC000095365902 519130162 /nfs/dbraw/zinc/13/01/62/519130162.db2.gz PPDCIUWUWWJHCZ-JTHBVZDNSA-N 1 0 377.532 3.915 50 30 GHEARO CC[NH+](CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(F)cc2)[C@@H]1c1ccccc1 ZINC000020064961 520657831 /nfs/dbraw/zinc/65/78/31/520657831.db2.gz DEDLCLVZGIPHLH-FQEVSTJZSA-N 1 0 396.462 3.746 50 30 GHEARO COc1cc(-c2cc[n+](CC(=O)c3ccc(Cl)cc3)cn2)cc(OC)c1OC ZINC000005670101 521895395 /nfs/dbraw/zinc/89/53/95/521895395.db2.gz FORLWSQGWASKIQ-UHFFFAOYSA-N 1 0 399.854 3.598 50 30 GHEARO Cc1ccc(C(=O)C2=C(O)C(=O)N(CCC[NH+](C)C)[C@H]2c2ccccc2F)cc1 ZINC000017137920 526020882 /nfs/dbraw/zinc/02/08/82/526020882.db2.gz UIRQPSMUFDNZMX-FQEVSTJZSA-N 1 0 396.462 3.664 50 30 GHEARO C=CCn1nc(C(=O)N2CCCCC2)c2c1CC[C@@H]([NH2+]C1CCCCCC1)C2 ZINC000014755811 570246119 /nfs/dbraw/zinc/24/61/19/570246119.db2.gz UOGQBIRUSILMJH-LJQANCHMSA-N 1 0 384.568 3.865 50 30 GHEARO C=CCN(CC=C)C(=O)[C@@H]1CCC[N@@H+](C2CCN(Cc3ccccc3)CC2)C1 ZINC000015070801 570246495 /nfs/dbraw/zinc/24/64/95/570246495.db2.gz FFYNQYIRXIDCCB-JOCHJYFZSA-N 1 0 381.564 3.564 50 30 GHEARO Cc1c([N+](=O)[O-])cc(C#N)cc1N1CC[NH+](Cc2cccc3cccnc32)CC1 ZINC000051624797 570302098 /nfs/dbraw/zinc/30/20/98/570302098.db2.gz RMDRYPRIHVUEEF-UHFFFAOYSA-N 1 0 387.443 3.645 50 30 GHEARO C=CCOC[C@@H](O)C[N@H+](Cc1ccc2c(c1)OCO2)Cc1cc(C)ccc1C ZINC000036103942 570540840 /nfs/dbraw/zinc/54/08/40/570540840.db2.gz ACQBMMGIAUZXOE-NRFANRHFSA-N 1 0 383.488 3.598 50 30 GHEARO N#Cc1ccc(NC(=O)c2cc3cc4c5c(c3oc2=[NH2+])CCCN5CCC4)cc1 ZINC000004058619 862743644 /nfs/dbraw/zinc/74/36/44/862743644.db2.gz FWLPFKHMTBITFH-UHFFFAOYSA-N 1 0 384.439 3.735 50 30 GHEARO CC(C)(CNC(=O)c1ccccc1SCC#N)[N@@H+]1CCc2ccccc2C1 ZINC000040080555 856651396 /nfs/dbraw/zinc/65/13/96/856651396.db2.gz YGEKDCINBWFRLN-UHFFFAOYSA-N 1 0 379.529 3.869 50 30 GHEARO COc1cccc(CC[NH+]2CCC(CNC(=O)Nc3ccc(C#N)cc3)CC2)c1 ZINC000020889971 860665048 /nfs/dbraw/zinc/66/50/48/860665048.db2.gz TVTNMUCESXQMIR-UHFFFAOYSA-N 1 0 392.503 3.643 50 30 GHEARO N#Cc1ccc(C[N@H+]2C[C@@H](c3cccc(F)c3F)[C@@H]3[C@H]2C2CCN3CC2)cc1 ZINC000095358307 901616108 /nfs/dbraw/zinc/61/61/08/901616108.db2.gz VTKWMJPMLVYYRW-WWPVKYPJSA-N 1 0 379.454 3.899 50 30 GHEARO COc1ccc(NC(=O)NC[C@H]2CCC[N@H+](Cc3ccccc3)C2)cc1C#N ZINC000096131339 901825031 /nfs/dbraw/zinc/82/50/31/901825031.db2.gz VPSYPRCOWADKSX-GOSISDBHSA-N 1 0 378.476 3.601 50 30 GHEARO C[NH+](C)CCCNc1nc(Nc2ccccc2)c(C#N)c2c1COC(C)(C)C2 ZINC000006719330 204194184 /nfs/dbraw/zinc/19/41/84/204194184.db2.gz FAOKLJHROQZYIZ-UHFFFAOYSA-N 1 0 379.508 3.912 50 30 GHEARO C[NH+](C)CCCN1C(=O)C(O)=C(C(=O)c2ccc(Cl)cc2)[C@H]1c1ccccc1 ZINC000019884677 524054838 /nfs/dbraw/zinc/05/48/38/524054838.db2.gz IUDUQXDLFSDQSW-LJQANCHMSA-N 1 0 398.890 3.870 50 30 GHEARO C[NH+](C)CCCN1C(=O)C(O)=C(C(=O)c2ccccc2)[C@@H]1c1ccc(Cl)cc1 ZINC000019883474 524054847 /nfs/dbraw/zinc/05/48/47/524054847.db2.gz PYVPESKBCMFLBU-IBGZPJMESA-N 1 0 398.890 3.870 50 30 GHEARO C=CCn1nc(C(=O)N2CCCCC2)c2c1CC[C@H]([NH2+]CC1CCCCC1)C2 ZINC000014747594 527390791 /nfs/dbraw/zinc/39/07/91/527390791.db2.gz WULRLADCJAZTKI-IBGZPJMESA-N 1 0 384.568 3.722 50 30 GHEARO Nc1c(Br)cc(Br)cc1/C=[NH+]/[C@H]1CC[C@H](O)CC1 ZINC000253496168 527424427 /nfs/dbraw/zinc/42/44/27/527424427.db2.gz PACIGGABLPTEDO-GYANJHHLSA-N 1 0 376.092 3.516 50 30 GHEARO C=C(C)C[NH+]1CCN(c2cc(C)nc3c(-c4ccc(F)cc4)c(C)nn32)CC1 ZINC000021798817 570286612 /nfs/dbraw/zinc/28/66/12/570286612.db2.gz CEYIPJMFNNRXSO-UHFFFAOYSA-N 1 0 379.483 3.850 50 30 GHEARO C=CCc1cc(C[NH+]2CCN(c3ccccc3OCC)CC2)c(O)c(OC)c1 ZINC000006998381 570732886 /nfs/dbraw/zinc/73/28/86/570732886.db2.gz YETOTTAUTIEZNZ-UHFFFAOYSA-N 1 0 382.504 3.850 50 30 GHEARO C=C1CCC[C@]2(C)C[C@H]3OC(=O)[C@@H](C[N@H+](CCO)Cc4ccccc4)[C@H]3C[C@@H]12 ZINC000012653642 883586732 /nfs/dbraw/zinc/58/67/32/883586732.db2.gz CCZWGDIGLXBWNJ-KQWJERSKSA-N 1 0 383.532 3.795 50 30 biogenic GHEARO C[C@@H]1C[NH+](Cc2ccc(CNc3ccc([N+](=O)[O-])cc3C#N)cc2)C[C@@H](C)O1 ZINC000030001661 900485407 /nfs/dbraw/zinc/48/54/07/900485407.db2.gz ZZCYROWALPADNF-HZPDHXFCSA-N 1 0 380.448 3.688 50 30 GHEARO COc1ccc(C(=O)C[n+]2cc(-c3ccc(OC)cc3)n3c2CCCC3)cc1 ZINC000013685900 230885924 /nfs/dbraw/zinc/88/59/24/230885924.db2.gz NFSIEAUVEIRYMY-UHFFFAOYSA-N 1 0 377.464 3.679 50 30 GHEARO C[C@]1(C(=O)Nc2ccc(Cl)cc2)c2cccc[n+]2CC(=O)N1c1ccccc1 ZINC000005006252 204101789 /nfs/dbraw/zinc/10/17/89/204101789.db2.gz ILLYSCQSOVNIEN-JOCHJYFZSA-O 1 0 392.866 3.528 50 30 GHEARO Cc1ccccc1NC(=O)[C@@H]1c2cccc[n+]2CC(=O)N1c1c(C)cccc1C ZINC000005006622 204102484 /nfs/dbraw/zinc/10/24/84/204102484.db2.gz KKXNATYOKWKLHB-QHCPKHFHSA-O 1 0 386.475 3.626 50 30 GHEARO O=C(C[N+]12CCN(CC1)CC2)Nc1ccccc1Sc1ccc(Cl)cc1 ZINC000006650285 204187590 /nfs/dbraw/zinc/18/75/90/204187590.db2.gz WSAYMUXZSFDMRU-UHFFFAOYSA-O 1 0 388.944 3.576 50 30 GHEARO C=CC[C@H]1C=C(C)C[C@H](CC=C)[N@H+]1Cc1ccc(CN(C)S(C)(=O)=O)o1 ZINC000055168020 519118690 /nfs/dbraw/zinc/11/86/90/519118690.db2.gz YPFZCYKIHAVRAP-ROUUACIJSA-N 1 0 378.538 3.712 50 30 GHEARO N#CC1(c2ccccc2)CC[NH+](CCC(=O)OCC(Cl)(Cl)Cl)CC1 ZINC000071782887 526439011 /nfs/dbraw/zinc/43/90/11/526439011.db2.gz XNNAMKGSHWOBCR-UHFFFAOYSA-N 1 0 389.710 3.847 50 30 GHEARO C=CCOc1ccccc1NC(=O)NC[C@H](c1cccnc1)[NH+]1CCCCC1 ZINC000097568842 526952571 /nfs/dbraw/zinc/95/25/71/526952571.db2.gz VSHJHGZEMQCZKX-HXUWFJFHSA-N 1 0 380.492 3.995 50 30 GHEARO CC[C@H]1CO[C@@H](C)C[N@@H+]1CCC(=O)Nc1sc2c(c1C#N)CCCCC2 ZINC000012950915 570318675 /nfs/dbraw/zinc/31/86/75/570318675.db2.gz QRPLSNGRSOEHCR-GJZGRUSLSA-N 1 0 375.538 3.717 50 30 GHEARO CC[NH+](CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(F)cc2)[C@H]1c1ccccc1 ZINC000005799450 570692990 /nfs/dbraw/zinc/69/29/90/570692990.db2.gz SVNODLVFCCAJGE-YDJIHCHBSA-N 1 0 396.462 3.589 50 30 GHEARO CC[NH+](CC)CCN1C(=O)C(O)=C(C(=O)c2ccccc2)[C@H]1c1ccc(C)cc1 ZINC000005799461 570693007 /nfs/dbraw/zinc/69/30/07/570693007.db2.gz GKONASZNRLTHDH-JBCNATCCSA-N 1 0 392.499 3.759 50 30 GHEARO C=CCc1ccccc1OC[C@H](O)C[N@@H+]1CCC[C@@H]1c1ccc2c(c1)OCCO2 ZINC000032769028 570803372 /nfs/dbraw/zinc/80/33/72/570803372.db2.gz HEQKAKOOQUIYHP-NHCUHLMSSA-N 1 0 395.499 3.763 50 30 GHEARO C=CCc1cc(C[NH+]2CCC([C@H](O)c3nccn3C)CC2)ccc1OC(C)C ZINC000820505587 862027077 /nfs/dbraw/zinc/02/70/77/862027077.db2.gz DHMHRINMPNYSPQ-QFIPXVFZSA-N 1 0 383.536 3.881 50 30 GHEARO Cc1ccc(C)c(C(=O)C2=C(O)C(=O)N(CCC[NH+](C)C)[C@H]2c2cccs2)c1 ZINC000008467789 856227680 /nfs/dbraw/zinc/22/76/80/856227680.db2.gz MNPHWUTVFOHHCH-IBGZPJMESA-N 1 0 398.528 3.895 50 30 GHEARO C=C(C)CN1C(=O)N[C@@](CC)(C2CC[NH+](Cc3cc(C)cc(C)c3)CC2)C1=O ZINC000011964042 858305296 /nfs/dbraw/zinc/30/52/96/858305296.db2.gz XUIKTIMBPZFGFW-QHCPKHFHSA-N 1 0 383.536 3.792 50 30 GHEARO Cc1ccc(N2C(=O)C[n+]3ccccc3[C@H]2C(=O)Nc2ccccc2C)c(C)c1 ZINC000004961957 204097766 /nfs/dbraw/zinc/09/77/66/204097766.db2.gz HPRVWSWPLLZWQX-QHCPKHFHSA-O 1 0 386.475 3.626 50 30 GHEARO CC(C)[C@@H]1C[N@H+](Cc2cccc(C#N)c2)CCC(=O)N1Cc1ccc(F)cc1 ZINC000071746688 205289889 /nfs/dbraw/zinc/28/98/89/205289889.db2.gz HMTSCIRPEXJUTI-QFIPXVFZSA-N 1 0 379.479 3.956 50 30 GHEARO C=C(C)C[NH+]1CCC(NC(=O)Nc2cc(C)nn2-c2cc(C)cc(C)c2)CC1 ZINC000095381595 518604615 /nfs/dbraw/zinc/60/46/15/518604615.db2.gz LQHUXJADKHMRIY-UHFFFAOYSA-N 1 0 381.524 3.960 50 30 GHEARO C=CCSc1nnc([C@H]2CCC[N@@H+](Cc3cccc(OCC)c3O)C2)n1C ZINC000014982785 519091648 /nfs/dbraw/zinc/09/16/48/519091648.db2.gz VJVIRAPNZQBBDB-INIZCTEOSA-N 1 0 388.537 3.577 50 30 GHEARO Cc1ccc(S(=O)(=O)OCC2(C#N)CC[NH+](Cc3ccccc3)CC2)cc1 ZINC000040448630 525620179 /nfs/dbraw/zinc/62/01/79/525620179.db2.gz IIZMJYGDVZSAJV-UHFFFAOYSA-N 1 0 384.501 3.506 50 30 GHEARO CN(Cc1ccc(C#CCO)s1)[C@H]1CCC[N@H+](CCCc2ccccc2)C1 ZINC000019635420 570282766 /nfs/dbraw/zinc/28/27/66/570282766.db2.gz KUOUITQZWORBSQ-NRFANRHFSA-N 1 0 382.573 3.621 50 30 GHEARO C=CCN(C(=O)C[N@@H+]1CCC[C@H](C(=O)Nc2ccccc2)C1)c1ccccc1 ZINC000012326221 570314821 /nfs/dbraw/zinc/31/48/21/570314821.db2.gz RMABRJUVAVRWAW-IBGZPJMESA-N 1 0 377.488 3.556 50 30 GHEARO C[N@H+](CCOc1ccc(F)cc1)CCC(=O)Nc1sc2c(c1C#N)CCC2 ZINC000024898557 570335841 /nfs/dbraw/zinc/33/58/41/570335841.db2.gz IAYAGLJNROHYFV-UHFFFAOYSA-N 1 0 387.480 3.587 50 30 GHEARO C=CCOC[C@H](O)C[N@H+](Cc1ccccc1)C[C@H]1CC(c2ccccc2C)=NO1 ZINC000104982847 570911261 /nfs/dbraw/zinc/91/12/61/570911261.db2.gz HTHGDXRJCSSHFF-FGZHOGPDSA-N 1 0 394.515 3.554 50 30 GHEARO Oc1ccc(C=NN2CC[NH+](C3c4ccccc4-c4ccccc43)CC2)cc1O ZINC000252429351 570955527 /nfs/dbraw/zinc/95/55/27/570955527.db2.gz GKLQFLINJRNJOX-UHFFFAOYSA-N 1 0 385.467 3.819 50 30 GHEARO C=C(C)CN1C(=O)N[C@](CC)(C2CC[NH+](C[C@@H](C)c3ccccc3)CC2)C1=O ZINC000011966936 858307806 /nfs/dbraw/zinc/30/78/06/858307806.db2.gz FCVHECJQEWSRPM-WZONZLPQSA-N 1 0 383.536 3.779 50 30 GHEARO CC[NH+](CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(C)cc2)[C@H]1c1ccco1 ZINC000020191680 860512254 /nfs/dbraw/zinc/51/22/54/860512254.db2.gz NBSPULMGFRTADR-LJQANCHMSA-N 1 0 382.460 3.508 50 30 GHEARO C[C@H](Oc1ccc(C#N)cc1)C(=O)NCc1ccccc1C[N@@H+]1CCC[C@@H](C)C1 ZINC000060475143 205181735 /nfs/dbraw/zinc/18/17/35/205181735.db2.gz DEDYJYPVTMTKQQ-MOPGFXCFSA-N 1 0 391.515 3.874 50 30 GHEARO CCc1cc(C#N)ccc1NC(=O)c1cccc(C[N@@H+]2CCC[C@H](CO)C2)c1 ZINC000067907829 205266732 /nfs/dbraw/zinc/26/67/32/205266732.db2.gz ULRWVCWFHZZBGW-IBGZPJMESA-N 1 0 377.488 3.577 50 30 GHEARO N#Cc1ccccc1C[N@@H+]1CC[C@@H]2[C@@H](CCC(=O)N2CCc2cccs2)C1 ZINC000072433276 205350691 /nfs/dbraw/zinc/35/06/91/205350691.db2.gz FIJMVUWLXUSJTE-PZJWPPBQSA-N 1 0 379.529 3.675 50 30 GHEARO CCOC(=O)c1[nH]c2ccccc2c1NC(=O)CC[NH+]1CCC(C(N)=O)CC1 ZINC000082050036 521368320 /nfs/dbraw/zinc/36/83/20/521368320.db2.gz HOYSWMBBCOJWCJ-UHFFFAOYSA-N 1 0 386.452 3.570 50 30 GHEARO CN(Cc1ccc(C#CCCO)cc1)[C@@H]1CCC[N@H+](CCc2ccccc2)C1 ZINC000020212481 523205167 /nfs/dbraw/zinc/20/51/67/523205167.db2.gz VLXANGHJFIZMRZ-RUZDIDTESA-N 1 0 376.544 3.559 50 30 GHEARO C[N@H+](Cc1ccccc1)[C@H]1CCCN(Cc2ccc(C#CC(C)(C)O)s2)C1 ZINC000019839357 523351976 /nfs/dbraw/zinc/35/19/76/523351976.db2.gz BDQIUKDJOSRTRR-FQEVSTJZSA-N 1 0 382.573 3.967 50 30 GHEARO C=CCn1cc(C[NH+]2CCC(O)(Cc3cc(-c4ccccc4)no3)CC2)c(C)n1 ZINC000012023685 570235113 /nfs/dbraw/zinc/23/51/13/570235113.db2.gz ZGYROPZGUNKZPQ-UHFFFAOYSA-N 1 0 392.503 3.602 50 30 GHEARO N#Cc1ccc(CN2CCN(c3ccc(-c4nc5ccccc5[nH]4)cn3)CC2)cc1 ZINC000023994720 570341224 /nfs/dbraw/zinc/34/12/24/570341224.db2.gz NRDXGNOZCIQILB-UHFFFAOYSA-N 1 0 394.482 3.819 50 30 GHEARO C=CCOC[C@H](O)C[N@H+](Cc1ccccc1)C[C@@H]1CC(c2ccccc2C)=NO1 ZINC000169678031 570600127 /nfs/dbraw/zinc/60/01/27/570600127.db2.gz HTHGDXRJCSSHFF-YADHBBJMSA-N 1 0 394.515 3.554 50 30 GHEARO CC[NH+](CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(C)cc2)[C@H]1c1cccs1 ZINC000005799441 570693023 /nfs/dbraw/zinc/69/30/23/570693023.db2.gz LCKBZKSAZZUESK-LFVOPCPISA-N 1 0 398.528 3.820 50 30 GHEARO COc1ccc(C[C@H]2CCC[N@@H+]2CC(=O)N(CCC#N)c2ccccc2F)cc1 ZINC000058014231 570706842 /nfs/dbraw/zinc/70/68/42/570706842.db2.gz KVXXZEPULACQSH-LJQANCHMSA-N 1 0 395.478 3.788 50 30 GHEARO C[C@H]1C[N@H+](Cc2ccc(C#N)cc2)CCN1c1ncnc2cc(Cl)ccc21 ZINC000170596345 570854717 /nfs/dbraw/zinc/85/47/17/570854717.db2.gz NAMBZPPKQMPNDW-HNNXBMFYSA-N 1 0 377.879 3.866 50 30 GHEARO C[NH+](C)CCN1C(=O)C(O)=C(C(=O)c2cc3ccccc3o2)[C@H]1c1ccccc1 ZINC000020150134 860499373 /nfs/dbraw/zinc/49/93/73/860499373.db2.gz RECLORKZHBXBGU-HXUWFJFHSA-N 1 0 390.439 3.573 50 30 GHEARO C[C@H]1CCCC[N@@H+]1C1CN(C(=O)c2cccc(-c3cc(C#N)ccc3O)c2)C1 ZINC000534658857 867226560 /nfs/dbraw/zinc/22/65/60/867226560.db2.gz PUPVDUZZOIGUAQ-INIZCTEOSA-N 1 0 375.472 3.630 50 30 GHEARO CCCCCCCOc1ccc(CCC([NH3+])(CO)CO)cc1C(F)(F)F ZINC000043170189 903465546 /nfs/dbraw/zinc/46/55/46/903465546.db2.gz JVCPIJKPAKAIIP-UHFFFAOYSA-N 1 0 377.447 3.669 50 30 in-man GHEARO CC(=O)NC[C@H]1CCC[N@H+](CCC(C#N)(c2ccccc2)c2ccccc2)C1 ZINC000191464519 908629726 /nfs/dbraw/zinc/62/97/26/908629726.db2.gz MXOZOZFVEQEZSS-OAQYLSRUSA-N 1 0 375.516 3.734 50 30 GHEARO C#Cc1ccc(C[N@H+]2CCC[C@@H](N3CCN(c4ccccc4F)CC3)C2)cc1 ZINC000020149543 919612451 /nfs/dbraw/zinc/61/24/51/919612451.db2.gz ISYKSCQOUQWPRP-JOCHJYFZSA-N 1 0 377.507 3.594 50 30 GHEARO Cc1ccc(C(=O)C2=C(O)C(=O)N(CC[NH+](C)C)[C@H]2c2ccc(Cl)cc2)cc1 ZINC000004310852 204037298 /nfs/dbraw/zinc/03/72/98/204037298.db2.gz JPKHVDNBRFISDP-IBGZPJMESA-N 1 0 398.890 3.788 50 30 GHEARO CC(C)c1ccc([C@@H]2C(C(=O)c3cccs3)=C(O)C(=O)N2CC[NH+](C)C)cc1 ZINC000006782322 204204360 /nfs/dbraw/zinc/20/43/60/204204360.db2.gz VDGDTVXCBXCMDP-LFVOPCPISA-N 1 0 398.528 3.855 50 30 GHEARO CC(C)[C@@H]([NH2+][C@@H](C)C(=O)Nc1ccc(C#N)cc1)c1ccc2c(c1)OCCO2 ZINC000011092931 204342500 /nfs/dbraw/zinc/34/25/00/204342500.db2.gz XERUHGKXFTXUJQ-YCRPNKLZSA-N 1 0 379.460 3.643 50 30 GHEARO C=CCSc1nnc([C@@H]2CCC[N@@H+](Cc3cccc(OCC)c3O)C2)n1C ZINC000014982783 519091799 /nfs/dbraw/zinc/09/17/99/519091799.db2.gz VJVIRAPNZQBBDB-MRXNPFEDSA-N 1 0 388.537 3.577 50 30 GHEARO C=CCc1ccccc1OC[C@H](O)C[NH+]1CCN(c2cccc(Cl)c2)CC1 ZINC000022298860 519146571 /nfs/dbraw/zinc/14/65/71/519146571.db2.gz SKLXZNQQSWZDGZ-OAQYLSRUSA-N 1 0 386.923 3.630 50 30 GHEARO CCCCCCCC(=O)O[C@H](COCc1ccccc1)C[N+]1(C)CCOCC1 ZINC000097949721 519965744 /nfs/dbraw/zinc/96/57/44/519965744.db2.gz JBZHCQJARUHLMJ-QFIPXVFZSA-N 1 0 392.560 3.952 50 30 GHEARO CC[NH+](CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(F)cc2)[C@H]1c1ccccc1 ZINC000020064962 520656950 /nfs/dbraw/zinc/65/69/50/520656950.db2.gz DEDLCLVZGIPHLH-HXUWFJFHSA-N 1 0 396.462 3.746 50 30 GHEARO CN(Cc1ccc(C#CCCO)cc1)[C@H]1CCC[N@H+](CCc2ccccc2)C1 ZINC000020212486 523204243 /nfs/dbraw/zinc/20/42/43/523204243.db2.gz VLXANGHJFIZMRZ-VWLOTQADSA-N 1 0 376.544 3.559 50 30 GHEARO COc1ccc(C(=O)OCCc2sc[n+](CC(=O)c3ccccc3)c2C)cc1 ZINC000002947803 523770858 /nfs/dbraw/zinc/77/08/58/523770858.db2.gz JUWYSQOAMVKOSB-UHFFFAOYSA-N 1 0 396.488 3.635 50 30 GHEARO O=C1Nc2ccccc2/C1=N\N1CC[NH+](C2c3ccccc3-c3ccccc32)CC1 ZINC000019808257 527090933 /nfs/dbraw/zinc/09/09/33/527090933.db2.gz SVHVWKFCWQBNLZ-UHFFFAOYSA-N 1 0 394.478 3.730 50 30 GHEARO C=CCN(CC=C)Cc1ccccc1OC[C@@H](O)C[N@@H+]1CCc2ccccc2C1 ZINC000012076063 570234950 /nfs/dbraw/zinc/23/49/50/570234950.db2.gz GIZUKLYBCOOYTH-DEOSSOPVSA-N 1 0 392.543 3.659 50 30 GHEARO OCC#Cc1ccc(C[N@@H+]2CC[C@@]3(C2)CCCN(Cc2ccccc2F)C3)s1 ZINC000015074274 570246027 /nfs/dbraw/zinc/24/60/27/570246027.db2.gz KIJLCXRVDCPMFR-QHCPKHFHSA-N 1 0 398.547 3.719 50 30 GHEARO C#Cc1cccc(C(=O)N(C)CC2CC[NH+](CCc3cccc(F)c3)CC2)c1 ZINC000015067520 570246455 /nfs/dbraw/zinc/24/64/55/570246455.db2.gz KAKJMNLORVWYKP-UHFFFAOYSA-N 1 0 378.491 3.834 50 30 GHEARO Cc1c(C)n(C[C@H]2CCCO2)c(NC(=O)C[N@@H+]2CC[C@@H]3CCCC[C@@H]3C2)c1C#N ZINC000012681710 570948945 /nfs/dbraw/zinc/94/89/45/570948945.db2.gz VYHNSEOHRIBXOP-XUVXKRRUSA-N 1 0 398.551 3.606 50 30 GHEARO C=CCOc1cc(Cl)c(C[N@@H+]2CCC[C@H](C(=O)N3CCCC3)C2)cc1OC ZINC000820491557 862009972 /nfs/dbraw/zinc/00/99/72/862009972.db2.gz OCIBWAWPCGKFSZ-INIZCTEOSA-N 1 0 392.927 3.748 50 30 GHEARO N#Cc1ccc(C[N@H+]2CCCN(C(=O)CCc3ccc(O)c(Cl)c3)CC2)cc1 ZINC000096004277 914006127 /nfs/dbraw/zinc/00/61/27/914006127.db2.gz MSOPRPKSXSVTCN-UHFFFAOYSA-N 1 0 397.906 3.584 50 30 GHEARO N#Cc1ccccc1C[N@H+]1CC[C@]2(C1)CCCN(Cc1ccc(F)c(F)c1)C2=O ZINC000426503716 231231154 /nfs/dbraw/zinc/23/11/54/231231154.db2.gz VMRMKNQKYSLCEM-QHCPKHFHSA-N 1 0 395.453 3.851 50 30 GHEARO COc1cc2c(cc1OC)CN(/C=[NH+]/c1ccc(Br)cn1)CC2 ZINC000005345396 204127470 /nfs/dbraw/zinc/12/74/70/204127470.db2.gz QZSVFCNYPLCXTE-RGVLZGJSSA-N 1 0 376.254 3.579 50 30 GHEARO Cc1ccc(C(=O)C[n+]2cc(Br)cc3ccccc32)cc1[N+](=O)[O-] ZINC000004831572 206125101 /nfs/dbraw/zinc/12/51/01/206125101.db2.gz JEVWWORPZXLKFO-UHFFFAOYSA-N 1 0 386.225 3.989 50 30 GHEARO Cc1cc(C)c(C#N)c(N2CCC[C@H]([NH+]3CCN(c4ccc(F)cc4)CC3)C2)n1 ZINC000072161525 136167165 /nfs/dbraw/zinc/16/71/65/136167165.db2.gz ZIFJCCSIOHGFQT-NRFANRHFSA-N 1 0 393.510 3.500 50 30 GHEARO CC(C)(C)c1ncc2c(n1)CC(C)(C)C[C@H]2[NH2+]Cc1cc(C#CCO)cs1 ZINC000055035920 519117569 /nfs/dbraw/zinc/11/75/69/519117569.db2.gz WBLDFRMIAHBCCA-GOSISDBHSA-N 1 0 383.561 3.983 50 30 GHEARO C=CCc1ccc(OCC(=O)N2CCC[C@@H]([N@H+]3[C@H](C)CC[C@@H]3C)C2)c(OC)c1 ZINC000058210791 519134796 /nfs/dbraw/zinc/13/47/96/519134796.db2.gz JEPBPCIQSFCMSC-WSTZPKSXSA-N 1 0 386.536 3.666 50 30 GHEARO COc1ccc(-c2c[n+](CC(=O)Nc3cccc(Cl)c3)c3n2CCC3)cc1 ZINC000017252065 523080904 /nfs/dbraw/zinc/08/09/04/523080904.db2.gz NHSIVJJRDIDYAA-UHFFFAOYSA-O 1 0 382.871 3.690 50 30 GHEARO Cc1ccc([C@@H]2C(C(=O)c3cccs3)=C(O)C(=O)N2CCC[NH+](C)C)cc1 ZINC000019882842 525790407 /nfs/dbraw/zinc/79/04/07/525790407.db2.gz ZHBVCQGHXASITQ-GOSISDBHSA-N 1 0 384.501 3.587 50 30 GHEARO COc1cccc(C(=O)[C@H]2CCC[N@H+](Cc3ccc(C#CC(C)(C)O)s3)C2)c1 ZINC000055089073 525840387 /nfs/dbraw/zinc/84/03/87/525840387.db2.gz RVZVJOBVWVHGMI-SFHVURJKSA-N 1 0 397.540 3.974 50 30 GHEARO C=C(C)CN1C(=O)N[C@@](CC)(C2CC[NH+](C[C@H](C)c3ccccc3)CC2)C1=O ZINC000011966949 526576423 /nfs/dbraw/zinc/57/64/23/526576423.db2.gz FCVHECJQEWSRPM-MBSDFSHPSA-N 1 0 383.536 3.779 50 30 GHEARO C=CC(C)(C)OC[C@H](O)CN1CC[NH+](C(c2ccccc2)c2ccccc2)CC1 ZINC000022918133 570379322 /nfs/dbraw/zinc/37/93/22/570379322.db2.gz JFUZBCQUIYAEHA-HSZRJFAPSA-N 1 0 394.559 3.736 50 30 GHEARO C=CCn1cc(C[NH+]2CCC(O)(c3ccc4nc(C)ccc4c3)CC2)c(C)n1 ZINC000067446902 570409348 /nfs/dbraw/zinc/40/93/48/570409348.db2.gz URKTYXPLLSZPGN-UHFFFAOYSA-N 1 0 376.504 3.718 50 30 GHEARO CC[NH+]1CCN(c2nc3ccc(OC(=O)c4ccc(C#N)cc4)cc3s2)CC1 ZINC000007512700 570862985 /nfs/dbraw/zinc/86/29/85/570862985.db2.gz AVLLNAWOAQXCHN-UHFFFAOYSA-N 1 0 392.484 3.529 50 30 GHEARO Cc1cc(-c2cccc(C(=O)NCC[NH+]3CCCCCC3)c2)nc(C)c1C#N ZINC000584899142 570893159 /nfs/dbraw/zinc/89/31/59/570893159.db2.gz ORTBIBRSMQEHNJ-UHFFFAOYSA-N 1 0 376.504 3.843 50 30 GHEARO Cc1cc(N2CC[NH+](Cc3ccccc3)CC2)n2c3ccccc3nc2c1C#N ZINC000019286900 860167498 /nfs/dbraw/zinc/16/74/98/860167498.db2.gz VKFGMEAULLCDPB-UHFFFAOYSA-N 1 0 381.483 3.990 50 30 GHEARO C=CCn1nc(C(=O)N2CCCCCC2)c2c1CC[C@H]([NH+]1CCC(C)CC1)C2 ZINC000014537830 919331796 /nfs/dbraw/zinc/33/17/96/919331796.db2.gz KIKHOQOQCPCUGJ-IBGZPJMESA-N 1 0 384.568 3.675 50 30 GHEARO C[C@@H](Oc1ccc(C#N)cc1)C(=O)NCc1ccccc1C[N@@H+]1CCC[C@H](C)C1 ZINC000040107118 205052213 /nfs/dbraw/zinc/05/22/13/205052213.db2.gz DEDYJYPVTMTKQQ-RBUKOAKNSA-N 1 0 391.515 3.874 50 30 GHEARO Cc1cc(C)c(C#N)c(N2CCC[C@@H]([NH+]3CCN(c4ccccc4C)CC3)C2)n1 ZINC000072146851 205310324 /nfs/dbraw/zinc/31/03/24/205310324.db2.gz LHESYJMORYNIRI-OAQYLSRUSA-N 1 0 389.547 3.670 50 30 GHEARO CC(C)c1ccc([C@H]2C(C(=O)c3ccco3)=C(O)C(=O)N2CC[NH+](C)C)cc1 ZINC000013569195 519840248 /nfs/dbraw/zinc/84/02/48/519840248.db2.gz WXHXONKELNVFCV-IBGZPJMESA-N 1 0 382.460 3.543 50 30 GHEARO CCCCN1C(=S)SC(C)(C)[C@H]1[N+](=O)Cc1ccc(OC)c(OC)c1 ZINC000002260918 520568320 /nfs/dbraw/zinc/56/83/20/520568320.db2.gz DQEKOZLEFRHNAC-SDLDRHLBSA-N 1 0 382.551 3.872 50 30 GHEARO CC[C@H]1C[N@H+](Cc2ccc(C#CC(C)(C)O)cc2)Cc2cc(OC)ccc2O1 ZINC000014981814 523289623 /nfs/dbraw/zinc/28/96/23/523289623.db2.gz YJHQIKUNZKWLBA-NRFANRHFSA-N 1 0 379.500 3.991 50 30 GHEARO COc1ccc(C(=O)ONC(=[NH2+])Cc2ccc(Cl)c(Cl)c2)cc1[N+](=O)[O-] ZINC000005123723 523768278 /nfs/dbraw/zinc/76/82/78/523768278.db2.gz RDYNZHWENKMWOI-UHFFFAOYSA-N 1 0 398.202 3.582 50 30 GHEARO Cc1cccc(C)c1NC(=O)CON=C(N)c1cccc(C[NH+]2CCCCC2)c1 ZINC000058157549 524280661 /nfs/dbraw/zinc/28/06/61/524280661.db2.gz RPXQEZGZQJJJPS-UHFFFAOYSA-N 1 0 394.519 3.565 50 30 GHEARO C=CCN(CC=C)Cc1ccccc1OC[C@H](O)C[N@@H+]1CCc2ccccc2C1 ZINC000012076061 570235014 /nfs/dbraw/zinc/23/50/14/570235014.db2.gz GIZUKLYBCOOYTH-XMMPIXPASA-N 1 0 392.543 3.659 50 30 GHEARO OCCC#Cc1ccc(C[NH2+][C@@H]2CCCN(c3nc4ccccc4s3)C2)cc1 ZINC000012299384 570236092 /nfs/dbraw/zinc/23/60/92/570236092.db2.gz CFVIQXSBNAXQNY-HXUWFJFHSA-N 1 0 391.540 3.789 50 30 GHEARO C=CCOC[C@@H](O)C[N@H+](Cc1ccccc1)C[C@@H]1CC(c2ccccc2C)=NO1 ZINC000036145922 570549112 /nfs/dbraw/zinc/54/91/12/570549112.db2.gz HTHGDXRJCSSHFF-VXKWHMMOSA-N 1 0 394.515 3.554 50 30 GHEARO C=C(C)C[NH+]1CCN(c2cc(C)nc3c(C)c(-c4ccc(OC)cc4)nn32)CC1 ZINC000040216847 570908364 /nfs/dbraw/zinc/90/83/64/570908364.db2.gz HNZWNYHSXWHBOQ-UHFFFAOYSA-N 1 0 391.519 3.720 50 30 GHEARO CCC1([NH+]2CCOCC2)CCN(C(=O)Nc2ccc(CC#N)cc2Cl)CC1 ZINC000888100517 842523254 /nfs/dbraw/zinc/52/32/54/842523254.db2.gz WAFJKJQNKZDHDJ-UHFFFAOYSA-N 1 0 390.915 3.515 50 30 GHEARO COc1ccc(-c2nc(C#N)c(NC[C@H](c3ccccc3OC)[NH+](C)C)o2)cc1 ZINC000027562197 897560445 /nfs/dbraw/zinc/56/04/45/897560445.db2.gz QQXOYBXUNVFMRE-LJQANCHMSA-N 1 0 392.459 3.945 50 30 GHEARO C[C@@H]1CC[C@H]2[C@@H](C[N@@H+]3CCc4ccccc4C3)C(=O)O[C@@]23[C@@H]2O[C@]2(C)CC[C@@H]13 ZINC000012862226 928035910 /nfs/dbraw/zinc/03/59/10/928035910.db2.gz LDYXBXJFQRMXDU-BKAUZXKHSA-N 1 0 381.516 3.570 50 30 biogenic GHEARO CC(C)[C@@H]([NH2+][C@H](C)C(=O)Nc1ccccc1C#N)c1ccc2c(c1)OCCO2 ZINC000011092802 204342655 /nfs/dbraw/zinc/34/26/55/204342655.db2.gz DRPXGGHMOHKAEJ-QVKFZJNVSA-N 1 0 379.460 3.643 50 30 GHEARO CC(C)[C@H]([NH2+][C@H](C)C(=O)Nc1ccc(C#N)cc1)c1ccc2c(c1)OCCO2 ZINC000011092934 204343267 /nfs/dbraw/zinc/34/32/67/204343267.db2.gz XERUHGKXFTXUJQ-VFNWGFHPSA-N 1 0 379.460 3.643 50 30 GHEARO N#Cc1ccccc1C[N@H+]1CCC[C@@H](C(=O)Nc2ccc(Br)cn2)C1 ZINC000047261967 205109882 /nfs/dbraw/zinc/10/98/82/205109882.db2.gz FMDZOGQVSAEBTA-MRXNPFEDSA-N 1 0 399.292 3.566 50 30 GHEARO C[C@H](CCc1ccco1)[NH2+]C[C@@H]1C(=O)O[C@@H]2C[C@@]3(C)CCC[C@]4(CO4)[C@@H]3C[C@H]12 ZINC000230011067 206110558 /nfs/dbraw/zinc/11/05/58/206110558.db2.gz SSCYZNWHTIRQSX-MVUKSYFRSA-N 1 0 387.520 3.717 50 30 biogenic GHEARO C=CC[NH2+]Cc1ccc(Oc2cnn(-c3ccccc3)c(=O)c2Cl)c(OC)c1 ZINC000004838322 518952826 /nfs/dbraw/zinc/95/28/26/518952826.db2.gz YEKZWUUCORVJFY-UHFFFAOYSA-N 1 0 397.862 3.962 50 30 GHEARO COc1cc([C@@H]2C(C(C)=O)=C(C)[NH+]=C3Nc4ccccc4N32)cc(OC)c1OC ZINC000015108075 522918857 /nfs/dbraw/zinc/91/88/57/522918857.db2.gz KQTWUMGPCCWJSA-HXUWFJFHSA-N 1 0 393.443 3.918 50 30 GHEARO [NH2+]=C(Nc1ccccc1)S[C@H]1CC(=O)N(c2cccc3ccccc32)C1=O ZINC000100047651 526812162 /nfs/dbraw/zinc/81/21/62/526812162.db2.gz NVQSZIVJOBGPBU-SFHVURJKSA-N 1 0 375.453 3.851 50 30 GHEARO O=C(C[n+]1ccc(C(=O)NCc2ccccc2)cc1)c1ccc(OC(F)F)cc1 ZINC000005735655 527196374 /nfs/dbraw/zinc/19/63/74/527196374.db2.gz LLJQCCUMMDEKNH-UHFFFAOYSA-O 1 0 397.401 3.963 50 30 GHEARO Cc1cc(C(=O)C[n+]2cc(Cl)n(C)c2)c(C)n1-c1ccc(OC(F)F)cc1 ZINC000048236295 570221978 /nfs/dbraw/zinc/22/19/78/570221978.db2.gz YCFMZHLHUSDLDW-UHFFFAOYSA-N 1 0 394.829 3.858 50 30 GHEARO Cc1c(C)n(Cc2ccco2)c(NC(=O)C[NH2+][C@H](C)c2cccs2)c1C#N ZINC000014184887 570294721 /nfs/dbraw/zinc/29/47/21/570294721.db2.gz ZURNBVFCDQSCGH-CQSZACIVSA-N 1 0 382.489 3.969 50 30 GHEARO CC[C@@H]1CO[C@@H](C)C[N@@H+]1CCC(=O)Nc1sc2c(c1C#N)CCCCC2 ZINC000012950910 570318667 /nfs/dbraw/zinc/31/86/67/570318667.db2.gz QRPLSNGRSOEHCR-LSDHHAIUSA-N 1 0 375.538 3.717 50 30 GHEARO CCOC(=O)CNC(=S)N(CCC[NH+]1CCCCCC1)Cc1cccs1 ZINC000005184891 570497240 /nfs/dbraw/zinc/49/72/40/570497240.db2.gz NQVNVGCIEADNHG-UHFFFAOYSA-N 1 0 397.610 3.665 50 30 GHEARO N#Cc1ccccc1C[NH+]1CCC(Cc2ccc(CN3CCOCC3)cc2)CC1 ZINC000581810444 870042982 /nfs/dbraw/zinc/04/29/82/870042982.db2.gz TVDWZKWFGFALFD-UHFFFAOYSA-N 1 0 389.543 3.845 50 30 GHEARO C=CCN(Cc1ccccc1OC)C(=O)C1(c2ccccc2)CC[NH+](C)CC1 ZINC000952869682 904634332 /nfs/dbraw/zinc/63/43/32/904634332.db2.gz MZYMGHWMTHTBMK-UHFFFAOYSA-N 1 0 378.516 3.873 50 30 GHEARO C[NH+](C)CCOc1ccccc1-c1cccc(C(=O)N2CCC(C#N)CC2)c1 ZINC000426642912 231247955 /nfs/dbraw/zinc/24/79/55/231247955.db2.gz OOSUHEFQCMYSEL-UHFFFAOYSA-N 1 0 377.488 3.670 50 30 GHEARO CC[N+](CC)(CC)CC(=O)Nc1ccc([N+](=O)[O-])cc1C(=O)c1ccccc1 ZINC000004031578 204023698 /nfs/dbraw/zinc/02/36/98/204023698.db2.gz DHJJBMFDBLIUBM-UHFFFAOYSA-O 1 0 384.456 3.641 50 30 GHEARO CC(C)[C@@H]([NH2+][C@@H](C)C(=O)Nc1ccccc1C#N)c1ccc2c(c1)OCCO2 ZINC000011092791 204342780 /nfs/dbraw/zinc/34/27/80/204342780.db2.gz DRPXGGHMOHKAEJ-YCRPNKLZSA-N 1 0 379.460 3.643 50 30 GHEARO CC[NH+](CC)CCCN1C(=O)C(O)=C(C(=O)c2ccccc2)[C@@H]1c1ccccc1 ZINC000020188614 204705792 /nfs/dbraw/zinc/70/57/92/204705792.db2.gz QEVQEMAPMJNXQT-NRFANRHFSA-N 1 0 392.499 3.997 50 30 GHEARO CC[NH+](CC)CCN1C(=O)C(O)=C(C(=O)c2cccs2)[C@@H]1c1ccccc1 ZINC000006785321 520655256 /nfs/dbraw/zinc/65/52/56/520655256.db2.gz GTGMYQRMZMCNEA-GHNGSUTGSA-N 1 0 384.501 3.512 50 30 GHEARO C=C(C)CN1C(=O)N[C@@](CC)(C2CC[NH+](C[C@@H](C)c3ccccc3)CC2)C1=O ZINC000011966932 526577298 /nfs/dbraw/zinc/57/72/98/526577298.db2.gz FCVHECJQEWSRPM-JPYJTQIMSA-N 1 0 383.536 3.779 50 30 GHEARO C=CCn1c(CC[NH+]2CCCCC2)nnc1SCC(=O)Nc1ccc(C)cc1 ZINC000032776991 527319358 /nfs/dbraw/zinc/31/93/58/527319358.db2.gz LMHNSHZWFDDIQC-UHFFFAOYSA-N 1 0 399.564 3.532 50 30 GHEARO C[NH+](C)CCCN1C(=O)C(O)=C(C(=O)c2cc3ccccc3o2)[C@@H]1c1ccco1 ZINC000020149902 570244290 /nfs/dbraw/zinc/24/42/90/570244290.db2.gz ISQYTIGTAAHKAY-IBGZPJMESA-N 1 0 394.427 3.556 50 30 GHEARO C=CCn1nc(C(=O)N2CCCCCC2)c2c1CC[C@@H]([N@H+](C)Cc1ccco1)C2 ZINC000014749957 570246215 /nfs/dbraw/zinc/24/62/15/570246215.db2.gz HWVPCARGCCTDTH-GOSISDBHSA-N 1 0 396.535 3.668 50 30 GHEARO COc1cccc(CN2CCC[C@@H]([NH2+]Cc3ccc(C#CC(C)(C)O)cc3)C2)c1 ZINC000019640672 570282455 /nfs/dbraw/zinc/28/24/55/570282455.db2.gz OHXZRUUMMFPBLR-HSZRJFAPSA-N 1 0 392.543 3.572 50 30 GHEARO Oc1ccc(/C=N/N2CC[NH+](C3c4ccccc4-c4ccccc43)CC2)c(O)c1 ZINC000012467918 570671594 /nfs/dbraw/zinc/67/15/94/570671594.db2.gz CDGPPGCEYYZDBQ-PCLIKHOPSA-N 1 0 385.467 3.819 50 30 GHEARO N#Cc1ccc(NC(=O)CC[N@H+]2CCCC[C@@H]2[C@H]2CCCC[C@H]2O)cc1Cl ZINC000333078826 570725957 /nfs/dbraw/zinc/72/59/57/570725957.db2.gz AJSNQICNJUKORH-MISYRCLQSA-N 1 0 389.927 3.946 50 30 GHEARO N#Cc1ccc(NC(=O)CC[N@H+]2CCCC[C@@H]2[C@@H]2CCCC[C@@H]2O)cc1Cl ZINC000333078828 570726033 /nfs/dbraw/zinc/72/60/33/570726033.db2.gz AJSNQICNJUKORH-SXLOBPIMSA-N 1 0 389.927 3.946 50 30 GHEARO COc1c2c(cc3c1[C@H](C#C[C@@]1(C)CCCC(C)(C)O1)[N+](C)(C)CC3)OCO2 ZINC000001280228 570953504 /nfs/dbraw/zinc/95/35/04/570953504.db2.gz XPNINXWCURKQBU-GAJHUEQPSA-N 1 0 386.512 3.839 50 30 biogenic GHEARO C=C(C)C[NH+]1CCN(c2cc(CCC)nc3c4c(nn32)nc(C)cc4C)CC1 ZINC000005348818 571043127 /nfs/dbraw/zinc/04/31/27/571043127.db2.gz RWPYAXKNCRKOAU-UHFFFAOYSA-N 1 0 378.524 3.545 50 30 GHEARO C=C(C)CNC(=O)c1cc(C)ccc1OC1CC[NH+](Cc2ccncc2)CC1 ZINC000012318592 859194940 /nfs/dbraw/zinc/19/49/40/859194940.db2.gz LIEOQYFSUMRPBT-UHFFFAOYSA-N 1 0 379.504 3.739 50 30 GHEARO Cc1ccc(N2C(=O)C[n+]3ccccc3[C@@H]2C(=O)Nc2ccc(Cl)cc2)cc1 ZINC000004874880 204084432 /nfs/dbraw/zinc/08/44/32/204084432.db2.gz QYTOFSMBHZTCFE-OAQYLSRUSA-O 1 0 392.866 3.663 50 30 GHEARO CC(N=Nc1cccc(Cl)c1)[C@]1(C)N(O)C(C)(C)C(c2ccco2)[N+]1=O ZINC000005442860 204132108 /nfs/dbraw/zinc/13/21/08/204132108.db2.gz HXARHUDICHAQPE-TYJAPOHBSA-N 1 0 376.844 3.920 50 30 GHEARO CC(C)[C@H]([NH2+][C@H](C)C(=O)Nc1ccccc1C#N)c1ccc2c(c1)OCCO2 ZINC000011092797 204342580 /nfs/dbraw/zinc/34/25/80/204342580.db2.gz DRPXGGHMOHKAEJ-VFNWGFHPSA-N 1 0 379.460 3.643 50 30 GHEARO COc1ccccc1C[C@H]1CCC[N@@H+]1CC(=O)Nc1ccc(C#N)c(Cl)c1 ZINC000062580327 205185379 /nfs/dbraw/zinc/18/53/79/205185379.db2.gz USYQJDLTVUVLSK-GOSISDBHSA-N 1 0 383.879 3.866 50 30 GHEARO C=CCOc1ccccc1C[N@H+]1CCc2nnc(CCc3ccccc3)n2CC1 ZINC000014963372 519071471 /nfs/dbraw/zinc/07/14/71/519071471.db2.gz QZLJMAFFRHUAOC-UHFFFAOYSA-N 1 0 388.515 3.686 50 30 GHEARO CC(C)c1ccc([C@H]2C(C(=O)c3ccco3)=C(O)C(=O)N2CCC[NH+](C)C)cc1 ZINC000019884264 519840250 /nfs/dbraw/zinc/84/02/50/519840250.db2.gz NVEWXKVCGSZSMA-FQEVSTJZSA-N 1 0 396.487 3.933 50 30 GHEARO CC(C)c1ccc([C@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2CC[NH+](C)C)cc1 ZINC000019880455 519840343 /nfs/dbraw/zinc/84/03/43/519840343.db2.gz ZXLASMGAMDNLNY-NRFANRHFSA-N 1 0 392.499 3.950 50 30 GHEARO OCCC#Cc1ccc(C[NH2+]CC2(N3CCCCC3)Cc3ccccc3C2)cc1 ZINC000019228379 527531378 /nfs/dbraw/zinc/53/13/78/527531378.db2.gz CONLUQINKQPHFR-UHFFFAOYSA-N 1 0 388.555 3.534 50 30 GHEARO O=C(CC[C@@H]1CCC[N@H+](CC#Cc2ccccc2)C1)NCc1ccccc1F ZINC000012093203 570235027 /nfs/dbraw/zinc/23/50/27/570235027.db2.gz YVLVFAKYDPAXBC-NRFANRHFSA-N 1 0 378.491 3.986 50 30 GHEARO CC[NH+](CC)CCCN1C(=O)C(O)=C(C(=O)c2ccccc2)[C@H]1c1ccco1 ZINC000020171477 570246117 /nfs/dbraw/zinc/24/61/17/570246117.db2.gz OHHLABFHBHNFQG-LJQANCHMSA-N 1 0 382.460 3.590 50 30 GHEARO N#Cc1ccc(C[NH+]2CCC3(C[C@@H]3c3nnc4n3CCCCC4)CC2)c(F)c1 ZINC000071890606 570275840 /nfs/dbraw/zinc/27/58/40/570275840.db2.gz FCXZVWVYJZXCHA-GOSISDBHSA-N 1 0 379.483 3.785 50 30 GHEARO Cc1c(C(=O)NC2CC(C)(C)[NH2+]C(C)(C)C2)oc2c1/C(=N\O)CC(C)(C)C2 ZINC000100931425 570781560 /nfs/dbraw/zinc/78/15/60/570781560.db2.gz WZAWSYIYONNBEY-UCQKPKSFSA-N 1 0 375.513 3.778 50 30 GHEARO [NH2+]=C(NOC(=O)c1cccs1)c1ccc(OCc2cnc(Cl)s2)cc1 ZINC000063111020 570795353 /nfs/dbraw/zinc/79/53/53/570795353.db2.gz PBASWOJUFPSZOV-UHFFFAOYSA-N 1 0 393.877 3.914 50 30 GHEARO C=CCOc1ccc(C[N@H+](C)C[C@H](O)COc2ccc(CCC(C)=O)cc2)cc1 ZINC000005859319 570797697 /nfs/dbraw/zinc/79/76/97/570797697.db2.gz AERZPGPMSZKQKX-QFIPXVFZSA-N 1 0 397.515 3.645 50 30 GHEARO OCC#Cc1csc(CN2CC[C@]3(C2)CCC[N@H+](CC2CCCCC2)C3)c1 ZINC000020540546 839953548 /nfs/dbraw/zinc/95/35/48/839953548.db2.gz VGGGHNFNRGCYJT-HSZRJFAPSA-N 1 0 386.605 3.960 50 30 GHEARO OCC#Cc1csc(C[NH2+][C@@H]2CCCc3nc(-c4ccccc4)ncc32)c1 ZINC000055167422 855292480 /nfs/dbraw/zinc/29/24/80/855292480.db2.gz NLTDPOXSMHSVKK-HXUWFJFHSA-N 1 0 375.497 3.716 50 30 GHEARO C=CCn1c(CC[NH+]2CCCCC2)nn(CN2CCc3ccccc3C2)c1=S ZINC000039996927 856621121 /nfs/dbraw/zinc/62/11/21/856621121.db2.gz UOARZCWWXBITTG-UHFFFAOYSA-N 1 0 397.592 3.644 50 30 GHEARO N#Cc1ccc2[nH]c(-c3ccccc3OCCCC[NH+]3CCOCC3)nc2c1 ZINC000055072371 900844248 /nfs/dbraw/zinc/84/42/48/900844248.db2.gz SCNQLLXFGATEFE-UHFFFAOYSA-N 1 0 376.460 3.593 50 30 GHEARO C=C(C)[C@@H]1CC=C(C[N@@H+]2CCC(=O)N(Cc3ccc(C(=O)OC)cc3)CC2)CC1 ZINC000014994997 919353253 /nfs/dbraw/zinc/35/32/53/919353253.db2.gz VWQRWDOOZVDIFL-OAQYLSRUSA-N 1 0 396.531 3.810 50 30 GHEARO Cc1ccc(N2C(=O)C[n+]3ccccc3[C@H]2C(=O)Nc2ccc(Cl)cc2)cc1 ZINC000004874877 206565538 /nfs/dbraw/zinc/56/55/38/206565538.db2.gz QYTOFSMBHZTCFE-NRFANRHFSA-O 1 0 392.866 3.663 50 30 GHEARO C=CCOc1cccc(C[N@H+](C)Cc2cn(CCC(N)=O)c3ccccc23)c1 ZINC000055309232 519052958 /nfs/dbraw/zinc/05/29/58/519052958.db2.gz APAYCDINQXQIEZ-UHFFFAOYSA-N 1 0 377.488 3.714 50 30 GHEARO Cc1ccc(C(=O)C2=C(O)C(=O)N(CCC[NH+](C)C)[C@@H]2c2ccc(F)cc2)cc1 ZINC000006813031 570494932 /nfs/dbraw/zinc/49/49/32/570494932.db2.gz RSFZDEFNCMNIFX-HXUWFJFHSA-N 1 0 396.462 3.664 50 30 GHEARO C[NH+](C)CCN1C(=O)C(O)=C(C(=O)c2cccs2)[C@@H]1c1ccc(Cl)cc1 ZINC000027025328 570496225 /nfs/dbraw/zinc/49/62/25/570496225.db2.gz FYANSVDHXSDKNZ-INIZCTEOSA-N 1 0 390.892 3.541 50 30 GHEARO COc1cccc(CN2CCC[C@H]([NH2+]Cc3ccc(C#CC(C)(C)O)s3)C2)c1 ZINC000020601325 839961896 /nfs/dbraw/zinc/96/18/96/839961896.db2.gz UNFINOWIPMWERF-IBGZPJMESA-N 1 0 398.572 3.633 50 30 GHEARO C[N@@H+]1CCc2nc(C=Cc3cccc(OCc4cccc(C#N)c4)c3)[nH]c(=O)c2C1 ZINC000328589728 206230794 /nfs/dbraw/zinc/23/07/94/206230794.db2.gz JPVJEGFOJJJCIV-CMDGGOBGSA-N 1 0 398.466 3.791 50 30 GHEARO N#Cc1ccsc1NC(=O)CC[N@@H+]1CCC[C@@H]1c1ccc2c(c1)OCCCO2 ZINC000023330067 207272911 /nfs/dbraw/zinc/27/29/11/207272911.db2.gz GYQUXEDVNQGFMJ-QGZVFWFLSA-N 1 0 397.500 3.947 50 30 GHEARO C[C@@H]1C[N@@H+](Cc2ccc(CNc3ccc(C#N)cc3[N+](=O)[O-])cc2)C[C@H](C)O1 ZINC000030001620 207368127 /nfs/dbraw/zinc/36/81/27/207368127.db2.gz YMYDZTARLNRQFV-IYBDPMFKSA-N 1 0 380.448 3.688 50 30 GHEARO Cc1oc(-n2cccc2)c(C#N)c1C(=O)N1CCC[C@@H](C[NH+]2CCC(C)CC2)C1 ZINC000058158204 207764552 /nfs/dbraw/zinc/76/45/52/207764552.db2.gz BNHOTMWATJIOSH-IBGZPJMESA-N 1 0 394.519 3.835 50 30 GHEARO COc1c2c(cc3c1[C@@H](CC(=O)/C=C/c1ccccc1)[N+](C)(C)CC3)OCO2 ZINC000001280400 208492364 /nfs/dbraw/zinc/49/23/64/208492364.db2.gz XMLKRVFIXBNAEE-JBVUFVISSA-N 1 0 380.464 3.770 50 30 biogenic GHEARO C#CCOC[C@@H](O)C[N@H+](Cc1cccn1Cc1ccc(F)cc1)[C@@H](C)C(C)C ZINC000035840569 518305946 /nfs/dbraw/zinc/30/59/46/518305946.db2.gz CZVPUEKEXVFVJS-CVDCTZTESA-N 1 0 386.511 3.533 50 30 GHEARO C=CCOc1ccccc1C[NH+]1CCC2(CC[C@H](CNC(=O)C(C)C)O2)CC1 ZINC000011998571 519070529 /nfs/dbraw/zinc/07/05/29/519070529.db2.gz CWOMVOUKQXOXSS-HXUWFJFHSA-N 1 0 386.536 3.537 50 30 GHEARO CC[NH+](CC)CCN1C(=O)C(O)=C(C(=O)c2cccs2)[C@@H]1c1ccc(C)o1 ZINC000019938560 520660412 /nfs/dbraw/zinc/66/04/12/520660412.db2.gz RISFOFCLKFTHBV-KRWDZBQOSA-N 1 0 388.489 3.570 50 30 GHEARO COc1cc(OC)c([C@@H]2C(C(C)=O)=C(C)[NH+]=C3Nc4ccccc4N32)cc1OC ZINC000020728936 522832245 /nfs/dbraw/zinc/83/22/45/522832245.db2.gz MTORMFRZHVNHPG-OAQYLSRUSA-N 1 0 393.443 3.918 50 30 GHEARO COc1ccc(-c2c[n+](CC(=O)Nc3ccc(Cl)cc3)c3n2CCC3)cc1 ZINC000013777205 523082108 /nfs/dbraw/zinc/08/21/08/523082108.db2.gz GCQSIYJLERZIFG-UHFFFAOYSA-O 1 0 382.871 3.690 50 30 GHEARO COc1ccc(NC(=O)C[n+]2cc(-c3ccc(Cl)cc3)n3c2CCC3)cc1 ZINC000013776867 524523193 /nfs/dbraw/zinc/52/31/93/524523193.db2.gz XGTQVDQANAQPRW-UHFFFAOYSA-O 1 0 382.871 3.690 50 30 GHEARO O=C(c1ccccc1)N1CC[C@]2(C1)Nc1cccnc1[NH+]=C2NCc1ccccc1 ZINC000096309973 526795969 /nfs/dbraw/zinc/79/59/69/526795969.db2.gz XTXBMMAVWVLCMD-XMMPIXPASA-N 1 0 397.482 3.803 50 30 biogenic GHEARO C=C(C)CN(CC)C(=O)[C@@H]1CCC[N@@H+](C2CCN(CCc3ccccc3)CC2)C1 ZINC000012470547 570237214 /nfs/dbraw/zinc/23/72/14/570237214.db2.gz LGGARGCTXAVARW-HSZRJFAPSA-N 1 0 397.607 3.830 50 30 GHEARO Cc1c(C[NH+]2CCC(O)(c3cccc(C(F)(F)F)c3)CC2)cc(C#N)n1C ZINC000072162430 570312423 /nfs/dbraw/zinc/31/24/23/570312423.db2.gz RCISYYMMBNSDKY-UHFFFAOYSA-N 1 0 377.410 3.708 50 30 GHEARO C[C@@H](Oc1ccccc1C#N)C(=O)NCc1ccccc1C[N@@H+]1CCC[C@@H](C)C1 ZINC000036398559 570683447 /nfs/dbraw/zinc/68/34/47/570683447.db2.gz RECVXAWEOQRRLQ-RTBURBONSA-N 1 0 391.515 3.874 50 30 GHEARO C[C@@H]1C[N@H+](Cc2ccc(C#N)cc2)CCN1c1ncnc2cc(Cl)ccc21 ZINC000170596344 570854772 /nfs/dbraw/zinc/85/47/72/570854772.db2.gz NAMBZPPKQMPNDW-OAHLLOKOSA-N 1 0 377.879 3.866 50 30 GHEARO N#Cc1ccccc1N1CCC[N@@H+](C[C@@H](O)c2ccc(C(F)(F)F)cc2)CC1 ZINC000229505753 570979203 /nfs/dbraw/zinc/97/92/03/570979203.db2.gz JUDPOPMIOZLRGO-HXUWFJFHSA-N 1 0 389.421 3.823 50 30 GHEARO N#Cc1ccc(NC(=O)C[N@H+](Cc2ccc3c(c2)OCO3)C2CCCC2)cc1 ZINC000012786491 571039332 /nfs/dbraw/zinc/03/93/32/571039332.db2.gz FNWSOCPPBLYVNV-UHFFFAOYSA-N 1 0 377.444 3.670 50 30 GHEARO OCC#Cc1csc(CN2CC[C@@]3(C2)CCC[N@H+](CC2CCCCC2)C3)c1 ZINC000020540548 839953202 /nfs/dbraw/zinc/95/32/02/839953202.db2.gz VGGGHNFNRGCYJT-QHCPKHFHSA-N 1 0 386.605 3.960 50 30 GHEARO CC[C@@H](CNC(=O)N1CCC[N@H+](Cc2ccc(C#N)cc2)CC1)c1ccccc1 ZINC000009513888 857218903 /nfs/dbraw/zinc/21/89/03/857218903.db2.gz ZWIDDFIUNBUGQT-QFIPXVFZSA-N 1 0 390.531 3.969 50 30 GHEARO C=CCc1cc(C[NH+]2CCC(C(=O)N3CCCC3)CC2)cc(OC)c1OCC ZINC000952961388 904639665 /nfs/dbraw/zinc/63/96/65/904639665.db2.gz WHYQSJYXUCDFTB-UHFFFAOYSA-N 1 0 386.536 3.657 50 30 GHEARO C=CC[NH2+][C@@H]1CCc2c(sc3ncn(CCCc4ccccc4)c(=O)c23)C1 ZINC000015069808 919357934 /nfs/dbraw/zinc/35/79/34/919357934.db2.gz JXBILHUJKNWVBU-QGZVFWFLSA-N 1 0 379.529 3.724 50 30 GHEARO Cc1cc(C)c(C#N)c(N2CCC[C@@H]([NH+]3CCN(c4ccc(F)cc4)CC3)C2)n1 ZINC000072161526 136167205 /nfs/dbraw/zinc/16/72/05/136167205.db2.gz ZIFJCCSIOHGFQT-OAQYLSRUSA-N 1 0 393.510 3.500 50 30 GHEARO C=CCc1cc(C)ccc1OC[C@@H](O)C[NH+]1CCN(c2ccc(C)cc2)CC1 ZINC000023212020 519129894 /nfs/dbraw/zinc/12/98/94/519129894.db2.gz KZGLPIZNAHLYQO-QHCPKHFHSA-N 1 0 380.532 3.594 50 30 GHEARO C=CCn1c2cc3c(cc2cc(C[NH2+]Cc2ccc4c(c2)OCO4)c1=O)CCC3 ZINC000014997119 519260796 /nfs/dbraw/zinc/26/07/96/519260796.db2.gz JQDQOXVSJUDVRI-UHFFFAOYSA-N 1 0 388.467 3.695 50 30 GHEARO CC[NH+](CC)CCN1C(=O)C(O)=C(C(=O)c2ccccc2)[C@H]1c1ccccc1 ZINC000017730072 520659562 /nfs/dbraw/zinc/65/95/62/520659562.db2.gz HPVYRRYLMILQMD-HXUWFJFHSA-N 1 0 378.472 3.607 50 30 GHEARO CCCc1[n-]n(-c2nc3ccccc3s2)c(=O)c1C=[NH+]CCC[NH+](CC)CC ZINC000100163174 521325268 /nfs/dbraw/zinc/32/52/68/521325268.db2.gz FIWNBYWYRPREGG-PXLXIMEGSA-N 1 0 399.564 3.879 50 30 GHEARO Cc1ccc(C(=O)C2=C(O)C(=O)N(CCC[NH+](C)C)[C@@H]2c2ccccc2F)cc1 ZINC000102508398 525941221 /nfs/dbraw/zinc/94/12/21/525941221.db2.gz ILHJMMFOAKBKCJ-YDJIHCHBSA-N 1 0 396.462 3.508 50 30 GHEARO Cc1ccc(C)c(C(=O)C2=C(O)C(=O)N(CCC[NH+](C)C)[C@@H]2c2ccccc2)c1 ZINC000017749042 526257856 /nfs/dbraw/zinc/25/78/56/526257856.db2.gz AVMXACKOOQMPBZ-OAQYLSRUSA-N 1 0 392.499 3.833 50 30 GHEARO C=C(C)CN(CC)C(=O)[C@H]1CCC[N@@H+](C2CCN(CCc3ccccc3)CC2)C1 ZINC000012470552 570237674 /nfs/dbraw/zinc/23/76/74/570237674.db2.gz LGGARGCTXAVARW-QHCPKHFHSA-N 1 0 397.607 3.830 50 30 GHEARO Cc1cc(C(=O)C[n+]2ccc(C#N)cc2)c(C)n1-c1ccc(Br)cc1 ZINC000003362612 570861992 /nfs/dbraw/zinc/86/19/92/570861992.db2.gz OLARYPPOXYDMCW-UHFFFAOYSA-N 1 0 395.280 3.899 50 30 GHEARO C=C1CCC[C@]2(C)C[C@H]3OC(=O)[C@H](C[NH+]4CCC(C(=O)OCC)CC4)[C@H]3C[C@H]12 ZINC000004028587 907445830 /nfs/dbraw/zinc/44/58/30/907445830.db2.gz DMLONNLDGVEKRB-MTSAVCEVSA-N 1 0 389.536 3.576 50 30 biogenic GHEARO C[NH+](C)Cc1cccc(CNC(=O)N2CCC(C#N)(c3ccccc3)CC2)c1 ZINC000426646973 231249139 /nfs/dbraw/zinc/24/91/39/231249139.db2.gz FLUYOAFBKVXEBW-UHFFFAOYSA-N 1 0 376.504 3.515 50 30 GHEARO CC[NH+](CC)CCN1C(=O)C(O)=C(C(=O)c2cccs2)[C@H]1c1cccs1 ZINC000006785207 520654528 /nfs/dbraw/zinc/65/45/28/520654528.db2.gz ZDZHYWQQOFFBDE-IBOXJLQUSA-N 1 0 390.530 3.573 50 30 GHEARO CC[NH+](CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(C)cc2)[C@@H]1c1ccc(C)o1 ZINC000019827366 520657432 /nfs/dbraw/zinc/65/74/32/520657432.db2.gz RIIFCLHEMWCANI-FQEVSTJZSA-N 1 0 396.487 3.817 50 30 GHEARO O=C1c2cccn2C/C1=C/c1cc[n+](Cc2ccc(Br)cc2)cc1 ZINC000009498931 527137132 /nfs/dbraw/zinc/13/71/32/527137132.db2.gz LZVMRDFUYKAPOL-ATVHPVEESA-N 1 0 380.265 3.866 50 30 GHEARO O=C(C[n+]1ccc(-c2cccc(Br)c2)nc1)c1cccc([N+](=O)[O-])c1 ZINC000005713890 527193737 /nfs/dbraw/zinc/19/37/37/527193737.db2.gz PAHRJJUFQITQBB-UHFFFAOYSA-N 1 0 399.224 3.590 50 30 GHEARO COc1ccc(N[C@@H]2CCC[N@H+](Cc3ccc(C#CC(C)(C)O)cc3)C2)cc1 ZINC000012449521 570237496 /nfs/dbraw/zinc/23/74/96/570237496.db2.gz PQESDQHHXWJEPL-JOCHJYFZSA-N 1 0 378.516 3.894 50 30 GHEARO C=CCn1nc(C(=O)N2CCCCC2)c2c1CC[C@H]([NH2+]C1CCCCCC1)C2 ZINC000014755809 570246066 /nfs/dbraw/zinc/24/60/66/570246066.db2.gz UOGQBIRUSILMJH-IBGZPJMESA-N 1 0 384.568 3.865 50 30 GHEARO C[NH+](C)CCN(Cc1ccc(C#N)cc1)C(=O)Cc1ccc2c(c1)CCCC2 ZINC000058967407 570918370 /nfs/dbraw/zinc/91/83/70/570918370.db2.gz QETMEMAKIMCUBG-UHFFFAOYSA-N 1 0 375.516 3.570 50 30 GHEARO N#Cc1ccc(CN2CCC[N@@H+](CCC(=O)Nc3cccc(Cl)c3)CC2)cc1 ZINC000025933995 571002082 /nfs/dbraw/zinc/00/20/82/571002082.db2.gz PAGMOGXLSSFDBR-UHFFFAOYSA-N 1 0 396.922 3.748 50 30 GHEARO N#Cc1ccc(C[NH+]2CCC(CNC(=O)COc3cccc(Cl)c3)CC2)cc1 ZINC000826779387 864785980 /nfs/dbraw/zinc/78/59/80/864785980.db2.gz BTFNIAUWDFYHOH-UHFFFAOYSA-N 1 0 397.906 3.619 50 30 GHEARO N#Cc1cccc(-c2c(-c3ccccc3)ncn2CCC[NH+]2CCC(O)CC2)c1 ZINC000065428105 900980557 /nfs/dbraw/zinc/98/05/57/900980557.db2.gz UOAVKBSIDVTCPJ-UHFFFAOYSA-N 1 0 386.499 3.936 50 30 GHEARO C=CCn1nc(C(=O)N2CCCCCC2)c2c1CC[C@@H]([N@H+](CC)CC(=C)C)C2 ZINC000014536573 206247372 /nfs/dbraw/zinc/24/73/72/206247372.db2.gz TULRXUNCBNJEGD-LJQANCHMSA-N 1 0 384.568 3.841 50 30 GHEARO Cc1c(C)n(C[C@H]2CCCO2)c(NC(=O)C[NH2+][C@@H](C)c2cccs2)c1C#N ZINC000014124025 207010458 /nfs/dbraw/zinc/01/04/58/207010458.db2.gz QFYBYPHVXBRGTB-GOEBONIOSA-N 1 0 386.521 3.506 50 30 GHEARO N#Cc1nc(-c2ccc([N+](=O)[O-])cc2)oc1NC[C@@H](c1ccco1)[NH+]1CCCC1 ZINC000027562174 207326662 /nfs/dbraw/zinc/32/66/62/207326662.db2.gz ANLYPIYHEUYVSO-KRWDZBQOSA-N 1 0 393.403 3.963 50 30 GHEARO C[C@H](CCc1ccco1)[NH2+]C[C@H]1C(=O)O[C@@H]2C[C@@]3(C)CCC[C@]4(CO4)[C@@H]3C[C@@H]21 ZINC000004073731 208535503 /nfs/dbraw/zinc/53/55/03/208535503.db2.gz SSCYZNWHTIRQSX-IHRJBMEDSA-N 1 0 387.520 3.717 50 30 biogenic GHEARO CC[NH+](CC)CCCN1C(=O)C(O)=C(C(=O)c2ccc(C)cc2)[C@@H]1c1ccco1 ZINC000019973783 520600299 /nfs/dbraw/zinc/60/02/99/520600299.db2.gz YUDQKQQDBKCEPG-FQEVSTJZSA-N 1 0 396.487 3.898 50 30 GHEARO COc1ccccc1-c1cc[n+](CC(=O)c2ccc(Br)cc2)cn1 ZINC000005676514 524270692 /nfs/dbraw/zinc/27/06/92/524270692.db2.gz RBBLYWXESFLQDA-UHFFFAOYSA-N 1 0 384.253 3.690 50 30 GHEARO C=CCNC(=O)c1ccccc1NC(=O)C1CC[NH+](Cc2ccc(F)cc2)CC1 ZINC000012343789 570237116 /nfs/dbraw/zinc/23/71/16/570237116.db2.gz SGDAVKJVXCFGDB-UHFFFAOYSA-N 1 0 395.478 3.592 50 30 GHEARO N#Cc1ccccc1C[N@H+]1C[C@@H](c2cc(F)cc(F)c2)[C@@H]2[C@H]1C1CCN2CC1 ZINC000072139054 570312129 /nfs/dbraw/zinc/31/21/29/570312129.db2.gz JHZMMORBCIZIOQ-YTFSRNRJSA-N 1 0 379.454 3.899 50 30 GHEARO N#Cc1ccccc1C[N@H+]1C[C@H](c2cc(F)cc(F)c2)[C@@H]2[C@H]1C1CCN2CC1 ZINC000072171556 570312684 /nfs/dbraw/zinc/31/26/84/570312684.db2.gz JHZMMORBCIZIOQ-DNVJHFABSA-N 1 0 379.454 3.899 50 30 GHEARO Cc1ccccc1N1C(=O)C[n+]2ccccc2[C@@H]1C(=O)Nc1c(C)cccc1C ZINC000004961940 570383312 /nfs/dbraw/zinc/38/33/12/570383312.db2.gz PJILFKAHEUFIRE-HSZRJFAPSA-O 1 0 386.475 3.626 50 30 GHEARO COc1ccc([C@@H](CNc2oc(-c3cccnc3)nc2C#N)[NH+]2CCCC2)cc1 ZINC000035672625 570411587 /nfs/dbraw/zinc/41/15/87/570411587.db2.gz UTHPZJYMZOTGOP-HXUWFJFHSA-N 1 0 389.459 3.866 50 30 GHEARO C[NH+](C)CCN1C(=O)C(O)=C(C(=O)c2cccs2)[C@H]1c1ccc(Cl)cc1 ZINC000027025333 570496063 /nfs/dbraw/zinc/49/60/63/570496063.db2.gz FYANSVDHXSDKNZ-MRXNPFEDSA-N 1 0 390.892 3.541 50 30 GHEARO [NH2+]=C(Cc1ccc([N+](=O)[O-])cc1)NOC(=O)C(c1ccccc1)c1ccccc1 ZINC000015979248 570910645 /nfs/dbraw/zinc/91/06/45/570910645.db2.gz VOHLOXVZTUDANM-UHFFFAOYSA-N 1 0 389.411 3.785 50 30 GHEARO COc1ccc2cc([C@H](C[NH3+])OC(=O)C[C@@H]3O[C@@H]3c3ccccc3)ccc2c1 ZINC000027646390 850580379 /nfs/dbraw/zinc/58/03/79/850580379.db2.gz LSYNRDCDOCFTBV-QNWVGRARSA-N 1 0 377.440 3.922 50 30 GHEARO C[C@@H](C(=O)N(C)C1(C#N)CCCCC1)[N@H+](C)CCOc1ccc(Cl)cc1 ZINC000008532489 856251349 /nfs/dbraw/zinc/25/13/49/856251349.db2.gz JEPYXVPYNMKHQG-INIZCTEOSA-N 1 0 377.916 3.724 50 30 GHEARO C=C(C)C[N@@H+](CC)[C@@H]1CCc2c(sc3ncn(Cc4ccncc4)c(=O)c32)C1 ZINC000012190186 859276095 /nfs/dbraw/zinc/27/60/95/859276095.db2.gz XLSUPYVCZYFVHM-QGZVFWFLSA-N 1 0 394.544 3.657 50 30 GHEARO C[N@@H+]1CCc2nc(C=Cc3cccc(OCc4cccc(C#N)c4)c3)[nH]c(=O)c2C1 ZINC000606442427 859836558 /nfs/dbraw/zinc/83/65/58/859836558.db2.gz JPVJEGFOJJJCIV-HJWRWDBZSA-N 1 0 398.466 3.791 50 30 GHEARO C=C(C)C[NH+]1CCN(c2cc(C)nc3c(-c4ccccc4OC)c(C)nn32)CC1 ZINC000005347546 206229088 /nfs/dbraw/zinc/22/90/88/206229088.db2.gz RCNBKLURJIGTHI-UHFFFAOYSA-N 1 0 391.519 3.720 50 30 GHEARO Cc1c(C)n(Cc2ccco2)c(NC(=O)C[NH2+][C@@H](C)c2cccs2)c1C#N ZINC000014184888 207013571 /nfs/dbraw/zinc/01/35/71/207013571.db2.gz ZURNBVFCDQSCGH-AWEZNQCLSA-N 1 0 382.489 3.969 50 30 GHEARO CCOC(=O)Nc1ccc2c(C[N@H+](C)Cc3cccc(C#N)c3)cc(=O)oc2c1 ZINC000026324620 207311384 /nfs/dbraw/zinc/31/13/84/207311384.db2.gz ZJYVFGCKQGEHBF-UHFFFAOYSA-N 1 0 391.427 3.865 50 30 GHEARO C=CC[NH2+][C@H]1CCc2c(sc3ncn(CCc4ccccc4Cl)c(=O)c23)C1 ZINC000014996280 518960893 /nfs/dbraw/zinc/96/08/93/518960893.db2.gz TUVVZBIQRVVWDG-HNNXBMFYSA-N 1 0 399.947 3.987 50 30 GHEARO C=CCOc1ccccc1CN1CC[N@@H+](Cc2ccccc2C)[C@@H](CCO)C1 ZINC000020994704 519071012 /nfs/dbraw/zinc/07/10/12/519071012.db2.gz UGHUCHALUPHRKV-QHCPKHFHSA-N 1 0 380.532 3.629 50 30 GHEARO C=CCSc1nnc([C@@H]2CCC[N@@H+](Cc3ccc(O)c(OCC)c3)C2)n1C ZINC000014996137 519091589 /nfs/dbraw/zinc/09/15/89/519091589.db2.gz UXCFOBDDPFRHAB-MRXNPFEDSA-N 1 0 388.537 3.577 50 30 GHEARO CC(C)(C)c1ncc2c(n1)CC(C)(C)C[C@@H]2[NH2+]Cc1cc(C#CCO)cs1 ZINC000055035922 519116572 /nfs/dbraw/zinc/11/65/72/519116572.db2.gz WBLDFRMIAHBCCA-SFHVURJKSA-N 1 0 383.561 3.983 50 30 GHEARO C[N@H+](Cc1ccccc1)[C@@H]1CCCN(Cc2ccc(C#CC(C)(C)O)s2)C1 ZINC000019839355 523349303 /nfs/dbraw/zinc/34/93/03/523349303.db2.gz BDQIUKDJOSRTRR-HXUWFJFHSA-N 1 0 382.573 3.967 50 30 GHEARO COc1ccc(C(=O)[C@@H]2CCC[N@H+](Cc3ccc(C#CCCO)cc3)C2)cc1F ZINC000012026190 523776184 /nfs/dbraw/zinc/77/61/84/523776184.db2.gz ADPYZLWJEHJGCR-OAQYLSRUSA-N 1 0 395.474 3.663 50 30 GHEARO Cc1nn(CCC#N)c(C)c1CCC(=O)NCC1([NH+]2CCCCC2)CCCCC1 ZINC000036758152 526275334 /nfs/dbraw/zinc/27/53/34/526275334.db2.gz WRNOHCVNHNQWQS-UHFFFAOYSA-N 1 0 399.583 3.651 50 30 GHEARO [NH2+]=C(NOC(=O)C(Cl)(Cl)Cl)c1ccc(OCc2ccccc2)cc1 ZINC000004382621 570372501 /nfs/dbraw/zinc/37/25/01/570372501.db2.gz DKWLGFTZBBJLFI-UHFFFAOYSA-N 1 0 387.650 3.799 50 30 GHEARO COc1ccc(C[C@@H]2CCC[N@@H+]2CC(=O)N(CCC#N)c2ccccc2F)cc1 ZINC000058014230 570706776 /nfs/dbraw/zinc/70/67/76/570706776.db2.gz KVXXZEPULACQSH-IBGZPJMESA-N 1 0 395.478 3.788 50 30 GHEARO Cc1ccc(C)c(C(=O)C2=C(O)C(=O)N(CCC[NH+](C)C)[C@@H]2c2cccs2)c1 ZINC000019131962 570847584 /nfs/dbraw/zinc/84/75/84/570847584.db2.gz MNPHWUTVFOHHCH-LJQANCHMSA-N 1 0 398.528 3.895 50 30 GHEARO C[C@H]1C[N@H+](Cc2ccc(C#N)cc2)CCN1c1ncnc2sc3c(c21)CCC3 ZINC000170596349 570854694 /nfs/dbraw/zinc/85/46/94/570854694.db2.gz KKFQIMCDNZIRSL-HNNXBMFYSA-N 1 0 389.528 3.762 50 30 GHEARO OCC#Cc1csc(C[N@@H+]2CCC[C@H](c3nc(-c4ccccc4)no3)C2)c1 ZINC000828644664 865329950 /nfs/dbraw/zinc/32/99/50/865329950.db2.gz UPMQWQTYTORJNR-SFHVURJKSA-N 1 0 379.485 3.522 50 30 GHEARO COCCO[C@@H]1C[N@H+](C2CCN(Cc3cccc(C#N)c3)CC2)C12CCCCC2 ZINC000575317542 865991371 /nfs/dbraw/zinc/99/13/71/865991371.db2.gz XWWXSCOZOZAJAV-HSZRJFAPSA-N 1 0 397.563 3.573 50 30 GHEARO Cc1c[nH+]c(C2CCOCC2)n1C[C@@H]1CCCN(C(=O)c2ccc(C#N)cc2)C1 ZINC000581806923 870036603 /nfs/dbraw/zinc/03/66/03/870036603.db2.gz DIEFEWZFAOUDDU-LJQANCHMSA-N 1 0 392.503 3.510 50 30 GHEARO OCC#Cc1csc(C[NH2+][C@H]2CCCc3nc(-c4ccccc4)ncc32)c1 ZINC000055167417 924036320 /nfs/dbraw/zinc/03/63/20/924036320.db2.gz NLTDPOXSMHSVKK-FQEVSTJZSA-N 1 0 375.497 3.716 50 30 GHEARO C[C@H]1CCC[C@]2(C)C[C@H]3OC(=O)[C@@H](C[N@@H+]4CCc5ccccc5C4)[C@H]3[C@@H]3O[C@]312 ZINC000012659992 927407194 /nfs/dbraw/zinc/40/71/94/927407194.db2.gz YRYDGSXOQSVDAV-QVWGPJDHSA-N 1 0 381.516 3.570 50 30 biogenic GHEARO CC1(C)Cc2c(C#N)c(NC(=O)Cc3ccc4c(c3)OCO4)sc2C(C)(C)[NH2+]1 ZINC000009521542 206332131 /nfs/dbraw/zinc/33/21/31/206332131.db2.gz ZLQIDCBLJJOSGU-UHFFFAOYSA-N 1 0 397.500 3.689 50 30 GHEARO N#Cc1ccc(-c2nc(-c3ccc4c(c3)ncn4CC[NH+]3CCCC3)no2)cc1 ZINC000064761118 207810415 /nfs/dbraw/zinc/81/04/15/207810415.db2.gz FEVKZHVMTNDZLV-UHFFFAOYSA-N 1 0 384.443 3.721 50 30 GHEARO C=CCn1c(SCC[N@H+]2C[C@H]3CC[C@@H](C2)O3)nnc1-c1ccc(Cl)cc1 ZINC000095460210 519235306 /nfs/dbraw/zinc/23/53/06/519235306.db2.gz CNPJIFWEBVOIHC-CALCHBBNSA-N 1 0 390.940 3.740 50 30 GHEARO COc1ccccc1-c1cc[n+](CC(=O)Nc2cccc(C(F)(F)F)c2)cn1 ZINC000002529449 524269423 /nfs/dbraw/zinc/26/94/23/524269423.db2.gz RJLRCLICJMRTIZ-UHFFFAOYSA-O 1 0 388.369 3.702 50 30 GHEARO C=CCn1nc(C)c(C[N@H+]2CC[C@]3(OC)CC[C@H](Oc4ccccn4)C[C@H]23)c1C ZINC000426727402 527389765 /nfs/dbraw/zinc/38/97/65/527389765.db2.gz JAGKVXQZZRCZMD-IEIRFRATSA-N 1 0 396.535 3.672 50 30 GHEARO Cc1cccc(OCC[N@@H+](C)Cc2cc(=O)n3c4ccccc4[nH]c3c2C#N)c1 ZINC000024680056 570389631 /nfs/dbraw/zinc/38/96/31/570389631.db2.gz SDYFDJPSFWGPLA-IBGZPJMESA-N 1 0 386.455 3.543 50 30 GHEARO CC[NH+](CC)CCCN1C(=O)C(O)=C(C(=O)c2ccccc2)[C@@H]1c1ccc(C)o1 ZINC000005564196 570644924 /nfs/dbraw/zinc/64/49/24/570644924.db2.gz LRXLJJGPXRGRIZ-NHFXJNLRSA-N 1 0 396.487 3.742 50 30 GHEARO CC[NH+](CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(F)cc2)[C@@H]1c1ccccc1 ZINC000005799473 570692840 /nfs/dbraw/zinc/69/28/40/570692840.db2.gz SVNODLVFCCAJGE-NHFXJNLRSA-N 1 0 396.462 3.589 50 30 GHEARO C[N@H+](CCOc1ccccc1C#N)[C@@H]1c2cc(Cl)cc(Cl)c2C[C@H]1O ZINC000252511657 570981271 /nfs/dbraw/zinc/98/12/71/570981271.db2.gz JCOGFZTXCVNGBR-IEBWSBKVSA-N 1 0 377.271 3.834 50 30 GHEARO C[NH+](C)CCN1C(=O)C(O)=C(C(=O)c2cc3ccccc3o2)[C@H]1c1cccs1 ZINC000020150177 860499567 /nfs/dbraw/zinc/49/95/67/860499567.db2.gz SXRJDYCKWIFVSP-GOSISDBHSA-N 1 0 396.468 3.634 50 30 GHEARO C=C1CCC[C@]2(C)C[C@H]3OC(=O)[C@H](C[N@H+]4CCC[C@@H](C(=O)OCC)C4)[C@H]3C[C@@H]12 ZINC000004082809 912259194 /nfs/dbraw/zinc/25/91/94/912259194.db2.gz WPQMZZXIPRONLR-KQKBASFTSA-N 1 0 389.536 3.576 50 30 biogenic GHEARO C[C@H](CCc1ccco1)[NH2+]C[C@H]1C(=O)O[C@@H]2C[C@@]3(C)CCC[C@@]4(CO4)[C@@H]3C[C@@H]21 ZINC000004073729 913176199 /nfs/dbraw/zinc/17/61/99/913176199.db2.gz SSCYZNWHTIRQSX-FEWBRLDPSA-N 1 0 387.520 3.717 50 30 biogenic GHEARO C=CCOc1c(I)cc(C[NH2+]CC(C)C)cc1OC ZINC000004670859 206227449 /nfs/dbraw/zinc/22/74/49/206227449.db2.gz KEXAPLSMSHNGKN-UHFFFAOYSA-N 1 0 375.250 3.610 50 30 GHEARO Cc1ccc([C@H]2C(C(=O)c3ccc(F)cc3)=C(O)C(=O)N2CCC[NH+](C)C)cc1 ZINC000005409117 570586517 /nfs/dbraw/zinc/58/65/17/570586517.db2.gz RHJNWNYWTJAAOJ-NHFXJNLRSA-N 1 0 396.462 3.508 50 30 GHEARO C=CCc1ccccc1OC[C@@H](O)C[N@@H+]1CCC[C@@H]1c1ccc2c(c1)OCCO2 ZINC000032769030 570803501 /nfs/dbraw/zinc/80/35/01/570803501.db2.gz HEQKAKOOQUIYHP-LEWJYISDSA-N 1 0 395.499 3.763 50 30 GHEARO Cc1c(C(=O)ONC(=[NH2+])Cc2ccc(Cl)c(Cl)c2)cccc1[N+](=O)[O-] ZINC000004689382 570834845 /nfs/dbraw/zinc/83/48/45/570834845.db2.gz HKHLRZQVCIGLIQ-UHFFFAOYSA-N 1 0 382.203 3.882 50 30 GHEARO C[NH+](C)CCN(Cc1ccco1)C(=O)Nc1cc(Br)ccc1C#N ZINC000225389320 857676024 /nfs/dbraw/zinc/67/60/24/857676024.db2.gz BIWJBGSZFQXJNX-UHFFFAOYSA-N 1 0 391.269 3.509 50 30 GHEARO C[NH+](C)CC1(NC(=O)[C@H]2CCCN(c3ncccc3C(F)(F)F)C2)CCC1 ZINC000328591465 860176779 /nfs/dbraw/zinc/17/67/79/860176779.db2.gz CRKXCNODENBUFQ-AWEZNQCLSA-N 1 0 384.446 3.758 50 30 GHEARO C=CCn1nc(C(=O)N2CCCCCC2)c2c1CC[C@H]([NH2+]Cc1ccccc1)C2 ZINC000014747902 206246816 /nfs/dbraw/zinc/24/68/16/206246816.db2.gz SGCDKPMLJHAKBN-FQEVSTJZSA-N 1 0 392.547 3.732 50 30 GHEARO C=CCN(CC=C)CC(=O)Nc1sc2c(c1C(=O)OCC)CC[C@H](C)C2 ZINC000000952383 206249071 /nfs/dbraw/zinc/24/90/71/206249071.db2.gz WOJNBBXAELTWOI-AWEZNQCLSA-N 1 0 376.522 3.662 50 30 GHEARO Cc1c(C)n(C[C@@H]2CCCO2)c(NC(=O)C[NH2+][C@@H](C)c2cccs2)c1C#N ZINC000014124019 207010372 /nfs/dbraw/zinc/01/03/72/207010372.db2.gz QFYBYPHVXBRGTB-HOCLYGCPSA-N 1 0 386.521 3.506 50 30 GHEARO C[N@@H+]1CCc2nc(SCC(=O)Nc3ccc(C(C)(C)C)cc3)c(C#N)cc2C1 ZINC000019852657 207165701 /nfs/dbraw/zinc/16/57/01/207165701.db2.gz CCVQJOYTLOBDDL-UHFFFAOYSA-N 1 0 394.544 3.969 50 30 GHEARO C=CCNC(=S)C(C(=O)c1ccc([N+](=O)[O-])cc1)[n+]1ccc(C(C)(C)C)cc1 ZINC000021842010 207239879 /nfs/dbraw/zinc/23/98/79/207239879.db2.gz PARULRWCWGFSCS-UHFFFAOYSA-O 1 0 398.508 3.894 50 30 GHEARO C=C(Cl)Cn1c2cc(OC)c(OC)cc2cc(C[NH2+]C2CCCC2)c1=O ZINC000012218088 221168646 /nfs/dbraw/zinc/16/86/46/221168646.db2.gz KLSDPZGHYYBOSF-UHFFFAOYSA-N 1 0 376.884 3.803 50 30 GHEARO CC[NH+](CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(C)cc2)[C@@H]1c1ccc(C)o1 ZINC000102879824 520647509 /nfs/dbraw/zinc/64/75/09/520647509.db2.gz BQVIFCNAERBSJZ-NHFXJNLRSA-N 1 0 396.487 3.660 50 30 GHEARO CC[NH+](CC)CCN1C(=O)C(O)=C(C(=O)c2ccccc2)[C@@H]1c1ccc(C)cc1 ZINC000020065860 520659830 /nfs/dbraw/zinc/65/98/30/520659830.db2.gz WJIAUISHCRKEOF-NRFANRHFSA-N 1 0 392.499 3.915 50 30 GHEARO O=C(C[n+]1nc(CNc2ccc(F)cc2)n2c1CCCCC2)c1ccc(F)cc1 ZINC000027525207 527195980 /nfs/dbraw/zinc/19/59/80/527195980.db2.gz YJMJZSASPHXZIN-UHFFFAOYSA-N 1 0 397.449 3.670 50 30 GHEARO OCC[N@H+](CC#CC[C@](O)(c1ccccc1)C1CCCC1)Cc1ccccc1 ZINC000067191234 527547721 /nfs/dbraw/zinc/54/77/21/527547721.db2.gz IGMDWLAMTIDLGJ-VWLOTQADSA-N 1 0 377.528 3.952 50 30 GHEARO CC[NH+](CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(C)cc2)[C@@H]1c1cccs1 ZINC000020191186 570246456 /nfs/dbraw/zinc/24/64/56/570246456.db2.gz NBTWJVFUDIEENG-IBGZPJMESA-N 1 0 398.528 3.977 50 30 GHEARO CCCCn1c(N)[n+](CC(=O)c2ccc(Br)cc2)c2ccccc21 ZINC000002899057 570317258 /nfs/dbraw/zinc/31/72/58/570317258.db2.gz GVSYWFRQLYFWEJ-UHFFFAOYSA-O 1 0 387.301 3.957 50 30 GHEARO Cc1ccc(N2C(=O)C[n+]3ccccc3[C@@H]2C(=O)Nc2ccccc2C)c(C)c1 ZINC000004961958 570383417 /nfs/dbraw/zinc/38/34/17/570383417.db2.gz HPRVWSWPLLZWQX-HSZRJFAPSA-O 1 0 386.475 3.626 50 30 GHEARO COc1ccc([C@H](CNc2oc(-c3cccnc3)nc2C#N)[NH+]2CCCC2)cc1 ZINC000035672628 570411690 /nfs/dbraw/zinc/41/16/90/570411690.db2.gz UTHPZJYMZOTGOP-FQEVSTJZSA-N 1 0 389.459 3.866 50 30 GHEARO O=C(C[N+]12CCC(CC1)[C@@H](C(=O)c1cccs1)C2)c1ccc([N+](=O)[O-])cc1 ZINC000001840781 570437081 /nfs/dbraw/zinc/43/70/81/570437081.db2.gz BIXDZKBKRYCRRT-QQHGCPPCSA-N 1 0 385.465 3.579 50 30 biogenic GHEARO C[NH+](C)CCCN1C(=O)C(O)=C(C(=O)c2ccc(Cl)cc2)[C@@H]1c1ccccc1 ZINC000005576806 570659422 /nfs/dbraw/zinc/65/94/22/570659422.db2.gz TWDRJPSIGWDSKC-WOOAAIBNSA-N 1 0 398.890 3.713 50 30 GHEARO N#Cc1ccc(NC(=O)CC[N@H+]2CCCC[C@@H]2[C@@H]2CCCC[C@H]2O)cc1Cl ZINC000333078825 570725968 /nfs/dbraw/zinc/72/59/68/570725968.db2.gz AJSNQICNJUKORH-DFQSSKMNSA-N 1 0 389.927 3.946 50 30 GHEARO N#Cc1cccc(C[N@H+]2C[C@H](c3cccc(F)c3F)[C@@H]3[C@H]2C2CCN3CC2)c1 ZINC000071662076 570883763 /nfs/dbraw/zinc/88/37/63/570883763.db2.gz SNLHOFAWDNXKTI-UEVCKROQSA-N 1 0 379.454 3.899 50 30 GHEARO C=CCc1ccc(OCC(=O)N2CCC[C@H]([N@H+]3[C@H](C)CC[C@@H]3C)C2)c(OC)c1 ZINC000106149870 570948678 /nfs/dbraw/zinc/94/86/78/570948678.db2.gz JEPBPCIQSFCMSC-NSHGMRRFSA-N 1 0 386.536 3.666 50 30 GHEARO C=C(C)Cn1nc(C)c(CCC(=O)N(C)C[C@H]2CCC[N@@H+]3CCCC[C@@H]23)c1C ZINC000299754376 861291101 /nfs/dbraw/zinc/29/11/01/861291101.db2.gz FCSPNRIJBMXIIB-IRLDBZIGSA-N 1 0 386.584 3.732 50 30 biogenic GHEARO COc1ccnc(N2CC[NH+](C(c3ccccc3)c3ccccc3)CC2)c1C#N ZINC000020405303 207191103 /nfs/dbraw/zinc/19/11/03/207191103.db2.gz JAWMHNZZALKGQT-UHFFFAOYSA-N 1 0 384.483 3.873 50 30 GHEARO C#CCN(CC=C)C(=O)c1ccc(OC2CC[NH+](C3CCCC3)CC2)c(OC)c1 ZINC000012193631 221165839 /nfs/dbraw/zinc/16/58/39/221165839.db2.gz UETYEAAPNTTZIR-UHFFFAOYSA-N 1 0 396.531 3.742 50 30 GHEARO C=CCCC(=O)OC[C@H]1C[N@H+](Cc2ccccc2)C[C@H]1COC(=O)CCC=C ZINC000095450736 518697196 /nfs/dbraw/zinc/69/71/96/518697196.db2.gz ACUMJCXWQGTCHO-OYRHEFFESA-N 1 0 385.504 3.753 50 30 GHEARO COc1ccc(-c2c[n+](CC(=O)Nc3cccc(C)c3C)c3n2CCC3)cc1 ZINC000013777618 523081870 /nfs/dbraw/zinc/08/18/70/523081870.db2.gz CSMGCEBUNACRCU-UHFFFAOYSA-O 1 0 376.480 3.653 50 30 GHEARO Cc1c(CCOC(=O)C23CCC(CC2)C3)sc[n+]1CC(=O)c1ccccc1 ZINC000002947087 525702598 /nfs/dbraw/zinc/70/25/98/525702598.db2.gz BOLKPELXDMYPMF-UHFFFAOYSA-N 1 0 384.521 3.893 50 30 GHEARO CC[NH+](CC)CCCN1C(=O)C(O)=C(C(=O)c2ccccc2)[C@H]1c1ccc(C)o1 ZINC000005564191 570644336 /nfs/dbraw/zinc/64/43/36/570644336.db2.gz LRXLJJGPXRGRIZ-YDJIHCHBSA-N 1 0 396.487 3.742 50 30 GHEARO N#Cc1cccc(C[N@H+]2CCC[C@H](C(=O)Nc3ccc(Br)cn3)C2)c1 ZINC000047261968 570950392 /nfs/dbraw/zinc/95/03/92/570950392.db2.gz BYAQYOPQPMKAHM-INIZCTEOSA-N 1 0 399.292 3.566 50 30 GHEARO C[C@H](Oc1ccccc1C#N)C(=O)NCc1ccccc1C[N@@H+]1CCC[C@@H](C)C1 ZINC000229706353 222710174 /nfs/dbraw/zinc/71/01/74/222710174.db2.gz RECVXAWEOQRRLQ-MOPGFXCFSA-N 1 0 391.515 3.874 50 30 GHEARO O=C(C[n+]1ccc(-c2cccc(Br)c2)nc1)c1ccc([N+](=O)[O-])cc1 ZINC000005713884 206626612 /nfs/dbraw/zinc/62/66/12/206626612.db2.gz YSAHBUVSRWYYDZ-UHFFFAOYSA-N 1 0 399.224 3.590 50 30 GHEARO Cc1csc2nc(C)nc(N3CC[N@@H+](Cc4ccc(C#N)cc4)C[C@@H]3C)c12 ZINC000239667971 209017735 /nfs/dbraw/zinc/01/77/35/209017735.db2.gz BSKWDNFFTBJRTL-HNNXBMFYSA-N 1 0 377.517 3.891 50 30 GHEARO C#Cc1ccc([C@@H]2C[C@H]3CN(Cc4ccccc4OC)C(=O)[C@]34CCC[N@@H+]24)cc1 ZINC000014978873 518359241 /nfs/dbraw/zinc/35/92/41/518359241.db2.gz RZIZHOZEGKXQQQ-HWBMXIPRSA-N 1 0 386.495 3.615 50 30 GHEARO CC(=O)c1ccc(NC(=O)C[n+]2cn(Cc3ccccc3)c3ccccc32)cc1 ZINC000005606552 518364692 /nfs/dbraw/zinc/36/46/92/518364692.db2.gz ICEGEMYLJPUHNY-UHFFFAOYSA-O 1 0 384.459 3.818 50 30 GHEARO C#Cc1cccc(NC(=O)c2nnn(-c3cccc4c3CC[N@@H+](C(C)C)C4)c2C)c1 ZINC000069893360 518367148 /nfs/dbraw/zinc/36/71/48/518367148.db2.gz KZJMRUORNZTCDX-UHFFFAOYSA-N 1 0 399.498 3.576 50 30 GHEARO C=CCn1c2cc3c(cc2cc(C[NH2+]CCCn2nc(C)cc2C)c1=O)CCC3 ZINC000015001432 519261296 /nfs/dbraw/zinc/26/12/96/519261296.db2.gz YUVMIHMGNCSGLD-UHFFFAOYSA-N 1 0 390.531 3.669 50 30 GHEARO CC(C)N(C(=O)C[n+]1cc(-c2ccc(F)cc2)n2c1CCC2)c1ccccc1 ZINC000017207657 519561947 /nfs/dbraw/zinc/56/19/47/519561947.db2.gz IURRUCYTAOARON-UHFFFAOYSA-N 1 0 378.471 3.970 50 30 GHEARO Cc1ccc(C)c(NC(=O)C[n+]2ccc(Cc3ccc([N+](=O)[O-])cc3)cc2)c1 ZINC000003301988 524140127 /nfs/dbraw/zinc/14/01/27/524140127.db2.gz LAYIMBBAUULQQB-UHFFFAOYSA-O 1 0 376.436 3.729 50 30 GHEARO OCC#Cc1ccc(C[N@@H+]2CC[C@]3(C2)CCCN(Cc2ccccc2F)C3)s1 ZINC000015074273 570246553 /nfs/dbraw/zinc/24/65/53/570246553.db2.gz KIJLCXRVDCPMFR-HSZRJFAPSA-N 1 0 398.547 3.719 50 30 GHEARO C=CCOC[C@@H](O)C[N@@H+](CCC)Cc1c(-c2ccccc2)noc1N1CCCC1 ZINC000036156291 570553750 /nfs/dbraw/zinc/55/37/50/570553750.db2.gz WELJXGHXHRBZRE-FQEVSTJZSA-N 1 0 399.535 3.717 50 30 GHEARO CC[NH+](CC)CCN1C(=O)C(O)=C(C(=O)c2ccccc2)[C@@H]1c1ccc(C)cc1 ZINC000005799485 570693085 /nfs/dbraw/zinc/69/30/85/570693085.db2.gz GKONASZNRLTHDH-MRJHHRETSA-N 1 0 392.499 3.759 50 30 GHEARO CCOc1ncccc1C(=O)Nc1sc2c(c1C#N)CC(C)(C)[NH2+]C2(C)C ZINC000011163528 570709943 /nfs/dbraw/zinc/70/99/43/570709943.db2.gz GNQGBROIJLJFIH-UHFFFAOYSA-N 1 0 384.505 3.825 50 30 GHEARO Cc1c(C)n(C[C@@H]2CCCO2)c(NC(=O)C[N@@H+]2CC[C@@H]3CCCC[C@H]3C2)c1C#N ZINC000252444048 570957261 /nfs/dbraw/zinc/95/72/61/570957261.db2.gz VYHNSEOHRIBXOP-UFYCRDLUSA-N 1 0 398.551 3.606 50 30 GHEARO C=CCn1nc(C(=O)N2CCCCCC2)c2c1CC[C@@H]([NH2+]Cc1ccc(C)o1)C2 ZINC000014751981 839198015 /nfs/dbraw/zinc/19/80/15/839198015.db2.gz YFYGTQYDALANOL-GOSISDBHSA-N 1 0 396.535 3.634 50 30 GHEARO N#CC1(c2ccccc2)CCN(C(=O)NC2CC[NH+](C3CCCC3)CC2)CC1 ZINC000584899159 841184288 /nfs/dbraw/zinc/18/42/88/841184288.db2.gz LVXDFINPAFYOSK-UHFFFAOYSA-N 1 0 380.536 3.660 50 30 GHEARO C=C(C)Cn1nc(C)c(CCC(=O)N(C)C[C@@H]2CCC[N@@H+]3CCCC[C@H]23)c1C ZINC000253400689 855019717 /nfs/dbraw/zinc/01/97/17/855019717.db2.gz FCSPNRIJBMXIIB-RBBKRZOGSA-N 1 0 386.584 3.732 50 30 biogenic GHEARO C=CCOc1ccc(C(=O)NCc2ccc(C[NH+]3CCCC3)cc2)cc1OC ZINC000010100717 857406920 /nfs/dbraw/zinc/40/69/20/857406920.db2.gz ZKLJFXJLXGGUOU-UHFFFAOYSA-N 1 0 380.488 3.786 50 30 GHEARO C=C1CCC[C@]2(C)C[C@H]3OC(=O)[C@@H](C[N@H+](C)C[C@@H](O)c4cccc(O)c4)[C@H]3C[C@@H]12 ZINC000252695163 859673983 /nfs/dbraw/zinc/67/39/83/859673983.db2.gz VUCLZXQOYVRHRE-DTRVVKHVSA-N 1 0 399.531 3.672 50 30 biogenic GHEARO CC(C)(C)[N@@H+]1CCc2c(C#N)c(NC(=S)NC(=O)c3ccccc3)sc2C1 ZINC000002260788 860467764 /nfs/dbraw/zinc/46/77/64/860467764.db2.gz QPHZVKOEOOKOND-UHFFFAOYSA-N 1 0 398.557 3.903 50 30 GHEARO N#Cc1sc2nc3ccccc3n2c1/[NH+]=C/N1CCN(c2ccccc2)CC1 ZINC000001016623 206342495 /nfs/dbraw/zinc/34/24/95/206342495.db2.gz LMXGEROTLMMFAA-HZHRSRAPSA-N 1 0 386.484 3.903 50 30 GHEARO C[N@H+](CCC(=O)Nc1sc2c(c1C#N)CCC2)Cc1ccc(F)cc1F ZINC000023055270 207268691 /nfs/dbraw/zinc/26/86/91/207268691.db2.gz NDGUPADSKCGWDI-UHFFFAOYSA-N 1 0 375.444 3.847 50 30 GHEARO C=C1CCC[C@]2(C)C[C@H]3OC(=O)[C@@H](C[NH+]4CCC(C(=O)OCC)CC4)[C@H]3C[C@H]12 ZINC000012659913 518660220 /nfs/dbraw/zinc/66/02/20/518660220.db2.gz DMLONNLDGVEKRB-ZJQTUCFNSA-N 1 0 389.536 3.576 50 30 biogenic GHEARO CC(C)(O)C#Cc1ccc(C[NH2+][C@H]2CCCN(Cc3ccccc3F)C2)s1 ZINC000020781085 519331800 /nfs/dbraw/zinc/33/18/00/519331800.db2.gz RFTUXUNMJWUANA-SFHVURJKSA-N 1 0 386.536 3.764 50 30 GHEARO CC(C)c1ccc([C@@H]2C(C(=O)c3ccco3)=C(O)C(=O)N2CC[NH+](C)C)cc1 ZINC000013569197 519839517 /nfs/dbraw/zinc/83/95/17/519839517.db2.gz WXHXONKELNVFCV-LJQANCHMSA-N 1 0 382.460 3.543 50 30 GHEARO O=C(C[n+]1ccc(C(=O)c2ccccc2)cc1)Nc1ccc(C(F)(F)F)cc1 ZINC000005156640 570436863 /nfs/dbraw/zinc/43/68/63/570436863.db2.gz FSWZVJFDNMEEFI-UHFFFAOYSA-O 1 0 385.365 3.863 50 30 GHEARO C=C1CCC[C@]2(C)C[C@H]3OC(=O)[C@H](C[N@H+](C)C[C@@H](O)c4ccc(O)cc4)[C@H]3C[C@@H]12 ZINC000004073597 862754750 /nfs/dbraw/zinc/75/47/50/862754750.db2.gz OBTXHSTWEOYBKT-YPFPNKMGSA-N 1 0 399.531 3.672 50 30 biogenic GHEARO C[C@H](C[NH+](C)C)Oc1nc(Nc2cc3cccc(Cl)c3cn2)cnc1C#N ZINC000068207132 206281484 /nfs/dbraw/zinc/28/14/84/206281484.db2.gz SRBJWIBAMIKCMV-GFCCVEGCSA-N 1 0 382.855 3.622 50 30 in-vivo GHEARO CC(=O)Nc1ccc(C(=O)C[n+]2c3ccc(F)c(F)c3n3c2CCCCC3)cc1 ZINC000015953112 207068992 /nfs/dbraw/zinc/06/89/92/207068992.db2.gz NEOFIBPLNQQSGZ-UHFFFAOYSA-O 1 0 398.433 3.775 50 30 GHEARO COc1cccc(CN2CC3(CC2=O)CC[NH+](Cc2ccc(C#N)cc2)CC3)c1 ZINC000095502078 208203357 /nfs/dbraw/zinc/20/33/57/208203357.db2.gz BPOHRTNDQCZVJM-UHFFFAOYSA-N 1 0 389.499 3.582 50 30 GHEARO C[N@H+](CCOc1ccccc1C#N)[C@H]1c2cc(Cl)cc(Cl)c2C[C@@H]1O ZINC000095954496 208241384 /nfs/dbraw/zinc/24/13/84/208241384.db2.gz JCOGFZTXCVNGBR-HKUYNNGSSA-N 1 0 377.271 3.834 50 30 GHEARO C=CCc1cc(C)ccc1OC[C@H](O)C[NH+]1CCN(c2ccc(C)cc2)CC1 ZINC000023212018 519129325 /nfs/dbraw/zinc/12/93/25/519129325.db2.gz KZGLPIZNAHLYQO-HSZRJFAPSA-N 1 0 380.532 3.594 50 30 GHEARO CC[NH+](CC)CCCN1C(=O)C(O)=C(C(=O)c2ccccc2)[C@@H]1c1cccs1 ZINC000102505712 520601178 /nfs/dbraw/zinc/60/11/78/520601178.db2.gz HVRYLXPZTPDALH-WOOAAIBNSA-N 1 0 398.528 3.902 50 30 GHEARO COc1cc(OC)c([C@H]2C(C(C)=O)=C(C)[NH+]=C3Nc4ccccc4N32)cc1OC ZINC000020728940 522834729 /nfs/dbraw/zinc/83/47/29/522834729.db2.gz MTORMFRZHVNHPG-NRFANRHFSA-N 1 0 393.443 3.918 50 30 GHEARO C[NH+](C)CCCN1C(=O)C(O)=C(C(=O)c2cc3ccccc3o2)[C@H]1c1ccco1 ZINC000020149903 570244077 /nfs/dbraw/zinc/24/40/77/570244077.db2.gz ISQYTIGTAAHKAY-LJQANCHMSA-N 1 0 394.427 3.556 50 30 GHEARO C=C(C)COc1cc(C[NH2+]Cc2ccc(N3CCO[C@@H](C)C3)nc2)ccc1OC ZINC000057963762 570375311 /nfs/dbraw/zinc/37/53/11/570375311.db2.gz GXVJQVBIUBQZOD-SFHVURJKSA-N 1 0 397.519 3.560 50 30 GHEARO COc1ccc(C2(C#N)CC[N+](C)(CC(=O)c3ccccc3)CC2)cc1OC ZINC000004689924 570393638 /nfs/dbraw/zinc/39/36/38/570393638.db2.gz HECGNBZLXAFXAD-UHFFFAOYSA-N 1 0 379.480 3.588 50 30 GHEARO C[C@@H](Oc1ccccc1C#N)C(=O)NCc1ccccc1C[N@@H+]1CCC[C@H](C)C1 ZINC000036398560 570683543 /nfs/dbraw/zinc/68/35/43/570683543.db2.gz RECVXAWEOQRRLQ-RBUKOAKNSA-N 1 0 391.515 3.874 50 30 GHEARO C=C1CCC[C@]2(C)C[C@H]3OC(=O)[C@@H](C[N@H+]4CCC[C@@H](C(=O)OCC)C4)[C@H]3C[C@@H]12 ZINC000105377651 570922993 /nfs/dbraw/zinc/92/29/93/570922993.db2.gz WPQMZZXIPRONLR-TYUQVFQOSA-N 1 0 389.536 3.576 50 30 biogenic GHEARO C=CCc1ccc(OCC(=O)N2CCC[C@H]([NH+]3[C@@H](C)CC[C@@H]3C)C2)c(OC)c1 ZINC000106149865 570948858 /nfs/dbraw/zinc/94/88/58/570948858.db2.gz JEPBPCIQSFCMSC-BJLQDIEVSA-N 1 0 386.536 3.666 50 30 GHEARO COc1c2c(cc3c1[C@@H](C#C[C@]1(C)CCCC(C)(C)O1)[N+](C)(C)CC3)OCO2 ZINC000001280231 570953610 /nfs/dbraw/zinc/95/36/10/570953610.db2.gz XPNINXWCURKQBU-HXOBKFHXSA-N 1 0 386.512 3.839 50 30 biogenic GHEARO C[C@H](C(=O)N(C)C1(C#N)CCCCC1)[N@H+](C)CCOc1ccc(Cl)cc1 ZINC000008532491 856251662 /nfs/dbraw/zinc/25/16/62/856251662.db2.gz JEPYXVPYNMKHQG-MRXNPFEDSA-N 1 0 377.916 3.724 50 30 GHEARO C[C@]12CCC[C@]3(CO3)[C@@H]1C[C@H]1[C@@H](C2)OC(=O)[C@@H]1C[N@@H+]1CCc2ccccc2C1 ZINC000004028450 913081898 /nfs/dbraw/zinc/08/18/98/913081898.db2.gz QRQMVOJVQOCKSG-FWDUKEBRSA-N 1 0 381.516 3.572 50 30 biogenic GHEARO Cc1oc(-n2cccc2)c(C#N)c1C(=O)N1CCC[C@H](C[NH+]2CCC(C)CC2)C1 ZINC000058158203 900907239 /nfs/dbraw/zinc/90/72/39/900907239.db2.gz BNHOTMWATJIOSH-LJQANCHMSA-N 1 0 394.519 3.835 50 30 GHEARO C=C1CCC[C@]2(C)C[C@H]3OC(=O)[C@H](C[N@H+](CCO)Cc4ccccc4)[C@H]3C[C@@H]12 ZINC000004023756 907239649 /nfs/dbraw/zinc/23/96/49/907239649.db2.gz CCZWGDIGLXBWNJ-WKKMNAASSA-N 1 0 383.532 3.795 50 30 biogenic GHEARO C=CCn1nc(C(=O)N2CCCCCC2)c2c1CC[C@H]([NH2+]C1CCCCC1)C2 ZINC000014747627 206247141 /nfs/dbraw/zinc/24/71/41/206247141.db2.gz HSCMSMJRFNNIFQ-IBGZPJMESA-N 1 0 384.568 3.865 50 30 GHEARO Cc1cccc(N2C(=O)C[n+]3ccccc3[C@@H]2C(=O)Nc2ccccc2C)c1C ZINC000005006580 206582240 /nfs/dbraw/zinc/58/22/40/206582240.db2.gz WKIALGMXFRCYAG-HSZRJFAPSA-O 1 0 386.475 3.626 50 30 GHEARO Cc1c(C)n(C[C@H]2CCCO2)c(NC(=O)C[NH2+][C@H](C)c2cccs2)c1C#N ZINC000014124022 207011273 /nfs/dbraw/zinc/01/12/73/207011273.db2.gz QFYBYPHVXBRGTB-GDBMZVCRSA-N 1 0 386.521 3.506 50 30 GHEARO C[C@H](Oc1ccc(C#N)cc1)C(=O)NCc1ccc(C[NH+]2CCCCC2)cc1 ZINC000014196616 207015676 /nfs/dbraw/zinc/01/56/76/207015676.db2.gz ONFVXBIGDIMCGD-SFHVURJKSA-N 1 0 377.488 3.628 50 30 GHEARO C[NH+]1CCN(c2ccc(C(F)(F)F)cc2NC(=O)c2ccc(C#N)cc2)CC1 ZINC000015641788 207052700 /nfs/dbraw/zinc/05/27/00/207052700.db2.gz FGYQAOZLFOEBQP-UHFFFAOYSA-N 1 0 388.393 3.581 50 30 GHEARO COc1cccc(CN2CC3(CC2=O)CC[NH+](Cc2cccc(C#N)c2)CC3)c1 ZINC000077472027 208046506 /nfs/dbraw/zinc/04/65/06/208046506.db2.gz FZDJJWUIDRNFCB-UHFFFAOYSA-N 1 0 389.499 3.582 50 30 GHEARO C=CC[NH+](CC=C)[C@@H](CNc1ccc2nnc(-c3ccccc3)n2n1)C(C)C ZINC000059577630 518772607 /nfs/dbraw/zinc/77/26/07/518772607.db2.gz WLSMVBASAWMBJW-IBGZPJMESA-N 1 0 376.508 3.902 50 30 GHEARO CC[C@@H]1C[N@H+](Cc2ccc(C#CC(C)(C)O)cc2)Cc2cc(OC)ccc2O1 ZINC000014981813 523453650 /nfs/dbraw/zinc/45/36/50/523453650.db2.gz YJHQIKUNZKWLBA-OAQYLSRUSA-N 1 0 379.500 3.991 50 30 GHEARO C[NH+](C)CCCN1C(=O)C(O)=C(C(=O)c2ccc(Cl)cc2)[C@@H]1c1ccccc1 ZINC000019884675 524054765 /nfs/dbraw/zinc/05/47/65/524054765.db2.gz IUDUQXDLFSDQSW-IBGZPJMESA-N 1 0 398.890 3.870 50 30 GHEARO COc1ccc([C@H]2C(C(C)=O)=C(C)[NH+]=C3Nc4ccccc4N32)c(OC)c1OC ZINC000015107082 525392153 /nfs/dbraw/zinc/39/21/53/525392153.db2.gz OYYSHYLCCHUBKF-IBGZPJMESA-N 1 0 393.443 3.918 50 30 GHEARO Cc1ccc([C@@H]2C(C(=O)c3cc(C)ccc3C)=C(O)C(=O)N2CC[NH+](C)C)cc1 ZINC000019864087 525791197 /nfs/dbraw/zinc/79/11/97/525791197.db2.gz WPHGEJVGYLCVCH-OAQYLSRUSA-N 1 0 392.499 3.752 50 30 GHEARO CC1(C)Cc2c(C#N)c(SCc3ccccc3)nc(N3CC[NH2+]CC3)c2CO1 ZINC000013682639 570667709 /nfs/dbraw/zinc/66/77/09/570667709.db2.gz GHQBROWSFGQTSB-UHFFFAOYSA-N 1 0 394.544 3.506 50 30 GHEARO N#Cc1ccc(NC(=O)CC[N@H+]2CCCC[C@@H]2[C@H]2CCCC[C@@H]2O)cc1Cl ZINC000333078827 570726080 /nfs/dbraw/zinc/72/60/80/570726080.db2.gz AJSNQICNJUKORH-RLLQIKCJSA-N 1 0 389.927 3.946 50 30 GHEARO Cc1c[nH+]c(C2CCOCC2)n1CC1CCN(C(=O)c2cccc(C#N)c2)CC1 ZINC000581808475 837705329 /nfs/dbraw/zinc/70/53/29/837705329.db2.gz SJNBTLSUYZNKDZ-UHFFFAOYSA-N 1 0 392.503 3.510 50 30 GHEARO C=CCn1nc(C(=O)N2CCCCC2)c2c1CC[C@@H]([NH2+]Cc1cccc(C)c1)C2 ZINC000014744353 838504057 /nfs/dbraw/zinc/50/40/57/838504057.db2.gz VAUVFNHXQOGPOG-HXUWFJFHSA-N 1 0 392.547 3.651 50 30 GHEARO N#Cc1ccccc1NC(=O)CC[N@H+](Cc1ccccc1)C[C@H](O)c1ccco1 ZINC000079053411 845797052 /nfs/dbraw/zinc/79/70/52/845797052.db2.gz LIXAZVZBYYKPOY-NRFANRHFSA-N 1 0 389.455 3.716 50 30 GHEARO N#Cc1ccc(OC[C@H](O)C[NH+]2CCC(c3nc4ccccc4s3)CC2)cc1 ZINC000003378277 862376085 /nfs/dbraw/zinc/37/60/85/862376085.db2.gz AUUJALLAXDYMFA-GOSISDBHSA-N 1 0 393.512 3.787 50 30 GHEARO N#Cc1ccc(CN2CC[C@@H]([NH2+]Cc3ccsc3C(F)(F)F)C2=O)cc1 ZINC000529553013 855557952 /nfs/dbraw/zinc/55/79/52/855557952.db2.gz AKSZPBJKPJAJSW-OAHLLOKOSA-N 1 0 379.407 3.529 50 30 GHEARO Cc1csc2nc(C)nc(N3CC[N@@H+](Cc4ccc(C#N)cc4)C[C@H]3C)c12 ZINC000225429171 858276671 /nfs/dbraw/zinc/27/66/71/858276671.db2.gz BSKWDNFFTBJRTL-OAHLLOKOSA-N 1 0 377.517 3.891 50 30 GHEARO CC(C)(O)C#Cc1ccc(C(=O)NC[C@@H](c2ccccc2)[NH+]2CCCCCC2)o1 ZINC000828166393 865219050 /nfs/dbraw/zinc/21/90/50/865219050.db2.gz FTUAISGVCSZSDE-NRFANRHFSA-N 1 0 394.515 3.749 50 30 GHEARO CC(=O)c1cccc(NC(=O)C[n+]2cc(-c3ccc(Cl)cc3)n3c2CCC3)c1 ZINC000017207870 518431106 /nfs/dbraw/zinc/43/11/06/518431106.db2.gz HGBJRTHQTXOEDY-UHFFFAOYSA-O 1 0 394.882 3.884 50 30 GHEARO CCN(CC)c1ccc(/C=[NH+]/N2CCN(Cc3ccc(C)cc3)CC2)c(O)c1 ZINC000020057888 520882808 /nfs/dbraw/zinc/88/28/08/520882808.db2.gz VODVJMAXABFWMF-JJIBRWJFSA-N 1 0 380.536 3.699 50 30 GHEARO COc1cc([C@H]2C(C(C)=O)=C(C)[NH+]=C3Nc4ccccc4N32)cc(OC)c1OC ZINC000015108078 522957463 /nfs/dbraw/zinc/95/74/63/522957463.db2.gz KQTWUMGPCCWJSA-FQEVSTJZSA-N 1 0 393.443 3.918 50 30 GHEARO COc1ccc(F)cc1C(=O)[C@H]1CCC[N@H+](Cc2ccc(C#CCCO)cc2)C1 ZINC000014975689 524302426 /nfs/dbraw/zinc/30/24/26/524302426.db2.gz RXRYKVDCLRXGNO-FQEVSTJZSA-N 1 0 395.474 3.663 50 30 GHEARO Cc1ccc(C(=O)C2=C(O)C(=O)N(CCC[NH+](C)C)[C@H]2c2ccc(C)cc2)cc1 ZINC000005446314 525942073 /nfs/dbraw/zinc/94/20/73/525942073.db2.gz RMINPJJNSOXGHQ-MRJHHRETSA-N 1 0 392.499 3.677 50 30 GHEARO Cc1ccc(C(=O)C2=C(O)C(=O)N(CCC[NH+](C)C)[C@H]2c2ccccc2F)cc1 ZINC000102508390 525944385 /nfs/dbraw/zinc/94/43/85/525944385.db2.gz ILHJMMFOAKBKCJ-NHFXJNLRSA-N 1 0 396.462 3.508 50 30 GHEARO C#CCOC[C@H](O)C[N@H+](Cc1cccn1Cc1ccc(F)cc1)[C@@H](C)C(C)C ZINC000169678132 570600180 /nfs/dbraw/zinc/60/01/80/570600180.db2.gz CZVPUEKEXVFVJS-WMZHIEFXSA-N 1 0 386.511 3.533 50 30 GHEARO C=C1CCC[C@]2(C)C[C@H]3OC(=O)[C@@H](C[N@H+](C)C[C@@H](O)c4ccc(O)cc4)[C@H]3C[C@@H]12 ZINC000105374643 570923289 /nfs/dbraw/zinc/92/32/89/570923289.db2.gz OBTXHSTWEOYBKT-DTRVVKHVSA-N 1 0 399.531 3.672 50 30 biogenic GHEARO C=C(C)C[N@@H+](CC)[C@H]1CCc2c(c(C(=O)N(C)Cc3ccoc3)nn2CC)C1 ZINC000014532644 919332957 /nfs/dbraw/zinc/33/29/57/919332957.db2.gz WWNWHEZRQLSKMO-SFHVURJKSA-N 1 0 384.524 3.524 50 30 GHEARO C=CCn1cc(C[N@@H+]2CC[C@@]3(C2)CCCN(CC2CCCCC2)C3=O)c(C)n1 ZINC000012315272 206245624 /nfs/dbraw/zinc/24/56/24/206245624.db2.gz YJBIJLFLCUSKSX-HSZRJFAPSA-N 1 0 384.568 3.772 50 30 GHEARO Oc1ccc(/C=N/N2CC[NH+](C3c4ccccc4-c4ccccc43)CC2)cc1O ZINC000019682499 207148979 /nfs/dbraw/zinc/14/89/79/207148979.db2.gz GKLQFLINJRNJOX-PCLIKHOPSA-N 1 0 385.467 3.819 50 30 GHEARO N#Cc1cccc(C[N@@H+]2CC[C@@H]3[C@@H](CCC(=O)N3CCc3cccs3)C2)c1 ZINC000072425320 208022636 /nfs/dbraw/zinc/02/26/36/208022636.db2.gz VYHHFJPQAUXNAO-PZJWPPBQSA-N 1 0 379.529 3.675 50 30 GHEARO COc1ccc(NC(=O)NC[C@@H]2CCC[N@H+](Cc3ccccc3)C2)cc1C#N ZINC000096131338 208266020 /nfs/dbraw/zinc/26/60/20/208266020.db2.gz VPSYPRCOWADKSX-SFHVURJKSA-N 1 0 378.476 3.601 50 30 GHEARO CCCCCCCCOCn1c2ccccc2n(CCN2CCOCC2)c1=[NH2+] ZINC000100518507 520042207 /nfs/dbraw/zinc/04/22/07/520042207.db2.gz PPDGHAIEAAQWSJ-UHFFFAOYSA-N 1 0 388.556 3.589 50 30 GHEARO CC[NH+](CC)CCCN1C(=O)C(O)=C(C(=O)c2ccc(C)cc2)[C@H]1c1ccco1 ZINC000019973784 520599671 /nfs/dbraw/zinc/59/96/71/520599671.db2.gz YUDQKQQDBKCEPG-HXUWFJFHSA-N 1 0 396.487 3.898 50 30 GHEARO Cc1ccc(C(=O)C2=C(O)C(=O)N(CCC[NH+](C)C)[C@H]2c2ccccc2)cc1 ZINC000017137873 526020858 /nfs/dbraw/zinc/02/08/58/526020858.db2.gz ICRMOAWHNBFFLD-FQEVSTJZSA-N 1 0 378.472 3.525 50 30 GHEARO N#CC1(c2ccccc2)CCN(C(=O)C2CC[NH+](Cc3ccco3)CC2)CC1 ZINC000095368776 526439348 /nfs/dbraw/zinc/43/93/48/526439348.db2.gz JDIXZPMMFJNKNL-UHFFFAOYSA-N 1 0 377.488 3.576 50 30 GHEARO C=C(C)CN(CC)C(=O)[C@H]1CCC[N@@H+](C2CCN(Cc3ccccc3)CC2)C1 ZINC000015064104 570246512 /nfs/dbraw/zinc/24/65/12/570246512.db2.gz XJSXDYGFPWHAGI-QFIPXVFZSA-N 1 0 383.580 3.788 50 30 GHEARO CC[C@@H]1CO[C@H](C)C[N@@H+]1CCC(=O)Nc1sc2c(c1C#N)CCCCC2 ZINC000012950921 570318679 /nfs/dbraw/zinc/31/86/79/570318679.db2.gz QRPLSNGRSOEHCR-HUUCEWRRSA-N 1 0 375.538 3.717 50 30 GHEARO N#Cc1ccc(CN2CC[C@H]([NH2+]Cc3ccsc3C(F)(F)F)C2=O)cc1 ZINC000529553012 855557812 /nfs/dbraw/zinc/55/78/12/855557812.db2.gz AKSZPBJKPJAJSW-HNNXBMFYSA-N 1 0 379.407 3.529 50 30 GHEARO CC[NH+](CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(C)cc2)[C@@H]1c1ccccc1 ZINC000009013406 856703684 /nfs/dbraw/zinc/70/36/84/856703684.db2.gz OOSMORQNNYHMDY-MRJHHRETSA-N 1 0 392.499 3.759 50 30 GHEARO CN(C)c1ccc([C@@H](CNc2oc(-c3ccccc3)nc2C#N)[NH+](C)C)cc1 ZINC000027991058 900355171 /nfs/dbraw/zinc/35/51/71/900355171.db2.gz UWVDQIWCLCIHBL-HXUWFJFHSA-N 1 0 375.476 3.994 50 30 GHEARO C[N@H+](CCC(=O)Nc1sc2c(c1C#N)CCC2)Cc1ccc(F)c(F)c1 ZINC000012911264 210028430 /nfs/dbraw/zinc/02/84/30/210028430.db2.gz WTVWUQVQGVROKN-UHFFFAOYSA-N 1 0 375.444 3.847 50 30 GHEARO O=C(c1cccc([N+](=O)[O-])c1)C(C(=S)Nc1ccccc1)[n+]1ccccc1 ZINC000005156463 211561593 /nfs/dbraw/zinc/56/15/93/211561593.db2.gz IDOFYHSPXZRRGP-UHFFFAOYSA-O 1 0 378.433 3.933 50 30 GHEARO N#Cc1ccccc1-c1ccc(C[N@@H+]2C[C@H]3CC[C@@H]2CN(c2cnccn2)C3)o1 ZINC000095391576 211236513 /nfs/dbraw/zinc/23/65/13/211236513.db2.gz GFKZZTXOVRNIAF-IEBWSBKVSA-N 1 0 385.471 3.709 50 30 GHEARO Cc1sc(NC(=O)CN(Cc2ccccc2)C2CC[NH+](C)CC2)c(C#N)c1C ZINC000089558744 211181925 /nfs/dbraw/zinc/18/19/25/211181925.db2.gz JSVZSBFXKNMWIP-UHFFFAOYSA-N 1 0 396.560 3.772 50 30 GHEARO C=CCCC(=O)OC[C@@H]1C[NH+](Cc2ccccc2)C[C@H]1COC(=O)CCC=C ZINC000095450738 518695838 /nfs/dbraw/zinc/69/58/38/518695838.db2.gz ACUMJCXWQGTCHO-SFTDATJTSA-N 1 0 385.504 3.753 50 30 GHEARO CC[NH+](CC)CCN1C(=O)C(O)=C(C(=O)c2cccs2)[C@H]1c1ccc(C)o1 ZINC000019938561 520660357 /nfs/dbraw/zinc/66/03/57/520660357.db2.gz RISFOFCLKFTHBV-QGZVFWFLSA-N 1 0 388.489 3.570 50 30 GHEARO COc1ccc(-c2c[n+](CC(=O)Nc3c(C)cccc3C)c3n2CCC3)cc1 ZINC000017252739 523081390 /nfs/dbraw/zinc/08/13/90/523081390.db2.gz GSZJWNSKUYRGJX-UHFFFAOYSA-O 1 0 376.480 3.653 50 30 GHEARO C[N@H+](Cc1ccccc1)[C@H]1CCCN(Cc2ccc(C#CC(C)(C)O)cc2)C1 ZINC000019228790 523352102 /nfs/dbraw/zinc/35/21/02/523352102.db2.gz CZBGZCHWIXKJDJ-DEOSSOPVSA-N 1 0 376.544 3.905 50 30 GHEARO COc1ccc(C(=[NH2+])NOC(=O)c2cc(Br)ccc2Cl)cc1 ZINC000005059723 523365851 /nfs/dbraw/zinc/36/58/51/523365851.db2.gz GMPYNGJLQRNEFI-UHFFFAOYSA-N 1 0 383.629 3.588 50 30 GHEARO Cc1ccc(C(=O)C2=C(O)C(=O)N(CCC[NH+](C)C)[C@H]2c2cccs2)cc1 ZINC000004312154 526022514 /nfs/dbraw/zinc/02/25/14/526022514.db2.gz NTORBLXJHPKBAW-SFHVURJKSA-N 1 0 384.501 3.587 50 30 GHEARO Cc1c([C@H](C)[NH2+]Cc2ccc(C#CCCO)cc2)cnn1-c1cccc(F)c1 ZINC000012195266 570235889 /nfs/dbraw/zinc/23/58/89/570235889.db2.gz QCJVTWHWDBYBRX-KRWDZBQOSA-N 1 0 377.463 3.905 50 30 GHEARO COc1ccc([C@@H](C[NH2+]Cc2ccc(N(C)CCC#N)cc2)N2CCCC2)cc1 ZINC000022923953 570336042 /nfs/dbraw/zinc/33/60/42/570336042.db2.gz ZJXAPIRNPXRFOA-XMMPIXPASA-N 1 0 392.547 3.972 50 30 GHEARO Oc1ccc(C=NN2CC[NH+](C3c4ccccc4-c4ccccc43)CC2)c(O)c1 ZINC000239030627 570428015 /nfs/dbraw/zinc/42/80/15/570428015.db2.gz CDGPPGCEYYZDBQ-UHFFFAOYSA-N 1 0 385.467 3.819 50 30 GHEARO N#Cc1ccccc1OCC[N@H+]1CCCC[C@H]1CNC(=O)Nc1ccccc1 ZINC000059931908 570817907 /nfs/dbraw/zinc/81/79/07/570817907.db2.gz ALXMQUJNQGSHDF-FQEVSTJZSA-N 1 0 378.476 3.613 50 30 GHEARO CSc1ccccc1C[NH+]1CCC(CNC(=O)c2cccc(C#N)c2)CC1 ZINC000043991089 570852094 /nfs/dbraw/zinc/85/20/94/570852094.db2.gz JLCRZEOOIJWXQO-UHFFFAOYSA-N 1 0 379.529 3.922 50 30 GHEARO C=C(C)Cn1nc(C)c(CCC(=O)N(C)C[C@@H]2CCC[N@@H+]3CCCC[C@@H]23)c1C ZINC000299754377 861291574 /nfs/dbraw/zinc/29/15/74/861291574.db2.gz FCSPNRIJBMXIIB-UNMCSNQZSA-N 1 0 386.584 3.732 50 30 biogenic GHEARO CC[NH+](CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(C)cc2)[C@H]1c1ccccc1 ZINC000009013405 856703915 /nfs/dbraw/zinc/70/39/15/856703915.db2.gz OOSMORQNNYHMDY-JBCNATCCSA-N 1 0 392.499 3.759 50 30 GHEARO C#CCn1c2cc(Cl)ccc2cc(C[NH2+]Cc2cc(OC)cc(OC)c2)c1=O ZINC000012020339 858519573 /nfs/dbraw/zinc/51/95/73/858519573.db2.gz HKEGFZCOCIHVED-UHFFFAOYSA-N 1 0 396.874 3.595 50 30 GHEARO C[NH+](C)CC1(NC(=O)[C@@H]2CCCN(c3ncccc3C(F)(F)F)C2)CCC1 ZINC000328591466 860176670 /nfs/dbraw/zinc/17/66/70/860176670.db2.gz CRKXCNODENBUFQ-CQSZACIVSA-N 1 0 384.446 3.758 50 30 GHEARO CC[NH+](CC)CCCN1C(=O)C(O)=C(C(=O)c2ccc(C)o2)[C@H]1c1ccccc1 ZINC000020189102 860511841 /nfs/dbraw/zinc/51/18/41/860511841.db2.gz ZWVZJWGLJLWMBH-HXUWFJFHSA-N 1 0 396.487 3.898 50 30 GHEARO C[C@H]1C[NH+](Cc2ccc(CNc3ccc([N+](=O)[O-])cc3C#N)cc2)C[C@H](C)O1 ZINC000030001663 900484810 /nfs/dbraw/zinc/48/48/10/900484810.db2.gz ZZCYROWALPADNF-HOTGVXAUSA-N 1 0 380.448 3.688 50 30 GHEARO COc1cc2c(cc1OC)C[N@H+](CCC(=O)Nc1ccc(C#N)c(Cl)c1)CC2 ZINC000030673266 900504189 /nfs/dbraw/zinc/50/41/89/900504189.db2.gz VZWKCZXNHAVBFF-UHFFFAOYSA-N 1 0 399.878 3.616 50 30 GHEARO C/C(Br)=C(/Br)C[N+](C)(C)CC(=O)c1ccccc1 ZINC000001777021 209338715 /nfs/dbraw/zinc/33/87/15/209338715.db2.gz CLTQBZMMNRIHDA-QBFSEMIESA-N 1 0 376.112 3.967 50 30 GHEARO CC(C)(O)C#Cc1ccc(C[NH2+][C@H]2CCCc3c2cnn3-c2ccccn2)cc1 ZINC000012318005 209162997 /nfs/dbraw/zinc/16/29/97/209162997.db2.gz XNOJOKBJLOZXTH-NRFANRHFSA-N 1 0 386.499 3.557 50 30 GHEARO C=CCSc1nnc([C@H]2CCC[N@@H+](Cc3ccc(O)c(OCC)c3)C2)n1C ZINC000014996139 519091004 /nfs/dbraw/zinc/09/10/04/519091004.db2.gz UXCFOBDDPFRHAB-INIZCTEOSA-N 1 0 388.537 3.577 50 30 GHEARO COc1ccc(-c2c[n+](CC(=O)Nc3cccc(Cl)c3C)c3n2CCC3)cc1 ZINC000013759391 523082012 /nfs/dbraw/zinc/08/20/12/523082012.db2.gz KPENERZLFATJJL-UHFFFAOYSA-O 1 0 396.898 3.998 50 30 GHEARO CCc1ccc(NC(=O)C[n+]2cc(-c3ccc(OC)cc3)n3c2CCC3)cc1 ZINC000017206015 523976736 /nfs/dbraw/zinc/97/67/36/523976736.db2.gz JKHLKMILQHGZHL-UHFFFAOYSA-O 1 0 376.480 3.599 50 30 GHEARO Cc1ccc(C(=[NH2+])NOC(=O)COc2ccc(Cl)cc2Br)cc1 ZINC000005034847 525942161 /nfs/dbraw/zinc/94/21/61/525942161.db2.gz NEIYSBBWLZUCSJ-UHFFFAOYSA-N 1 0 397.656 3.653 50 30 GHEARO COc1cccc(NC(=O)C[n+]2cc(-c3ccc(Cl)cc3)n3c2CCC3)c1 ZINC000013769715 526182428 /nfs/dbraw/zinc/18/24/28/526182428.db2.gz AXFDRHFBOZUZGY-UHFFFAOYSA-O 1 0 382.871 3.690 50 30 GHEARO O=C1CC(c2ccccc2)CC(=O)C1=CNC1CC[NH+](Cc2ccccc2)CC1 ZINC000100522984 526962090 /nfs/dbraw/zinc/96/20/90/526962090.db2.gz GYAKUNKPVJECTC-UHFFFAOYSA-N 1 0 388.511 3.840 50 30 GHEARO OCC#Cc1csc(C[N@@H+]2CC[C@@]3(C2)CCCN(Cc2ccc(F)cc2)C3)c1 ZINC000012706092 527520942 /nfs/dbraw/zinc/52/09/42/527520942.db2.gz JRACYCPBEDKEQM-QHCPKHFHSA-N 1 0 398.547 3.719 50 30 GHEARO C[C@@]1(C(=O)Nc2ccc(Cl)cc2)c2cccc[n+]2CC(=O)N1c1ccccc1 ZINC000005006253 570394579 /nfs/dbraw/zinc/39/45/79/570394579.db2.gz ILLYSCQSOVNIEN-QFIPXVFZSA-O 1 0 392.866 3.528 50 30 GHEARO COc1c2c(cc3c1[C@H](C#C[C@]1(C)CCCC(C)(C)O1)[N+](C)(C)CC3)OCO2 ZINC000001280229 570953599 /nfs/dbraw/zinc/95/35/99/570953599.db2.gz XPNINXWCURKQBU-SBUREZEXSA-N 1 0 386.512 3.839 50 30 biogenic GHEARO COc1c2c(cc3c1[C@H](CC(=O)/C=C/c1ccccc1)[N+](C)(C)CC3)OCO2 ZINC000001280402 570953809 /nfs/dbraw/zinc/95/38/09/570953809.db2.gz XMLKRVFIXBNAEE-YXBWYFRISA-N 1 0 380.464 3.770 50 30 biogenic GHEARO C=CCc1ccccc1OC[C@@H](O)C[N@@H+]1CCC[C@H]1c1ccc2c(c1)OCCO2 ZINC000252458427 570959723 /nfs/dbraw/zinc/95/97/23/570959723.db2.gz HEQKAKOOQUIYHP-SFTDATJTSA-N 1 0 395.499 3.763 50 30 GHEARO N#Cc1ccccc1N1CCC[N@@H+](C[C@H](O)c2ccc(C(F)(F)F)cc2)CC1 ZINC000051371648 842203257 /nfs/dbraw/zinc/20/32/57/842203257.db2.gz JUDPOPMIOZLRGO-FQEVSTJZSA-N 1 0 389.421 3.823 50 30 GHEARO CC(C)[C@H]([NH2+]CC(=O)Nc1sccc1C#N)c1ccc2c(c1)OCCCO2 ZINC000057383295 862070231 /nfs/dbraw/zinc/07/02/31/862070231.db2.gz GNQGMECXKNOAEN-IBGZPJMESA-N 1 0 385.489 3.706 50 30 GHEARO OCC#Cc1csc(CN2CC[C@@]3(C2)CCC[N@H+](CCc2ccccc2)C3)c1 ZINC000011842636 858960614 /nfs/dbraw/zinc/96/06/14/858960614.db2.gz LAJMKEIEYIBNKQ-DEOSSOPVSA-N 1 0 394.584 3.623 50 30 GHEARO C[N@@H+]1CCc2nc(SCC(=O)NC(C)(C)C)c(C#N)c(-c3ccccc3)c2C1 ZINC000020661086 860626234 /nfs/dbraw/zinc/62/62/34/860626234.db2.gz DTQFUGMZVNXHEG-UHFFFAOYSA-N 1 0 394.544 3.615 50 30 GHEARO C[C@@H]1CC[C@H]2[C@H](C[N@@H+]3CCc4ccccc4C3)C(=O)O[C@@]23[C@@H]2O[C@]2(C)CC[C@@H]13 ZINC000004064704 913161276 /nfs/dbraw/zinc/16/12/76/913161276.db2.gz LDYXBXJFQRMXDU-HUJHZPLGSA-N 1 0 381.516 3.570 50 30 biogenic GHEARO C=CC[NH+](CC=C)[C@H]1CCc2c(c(C(=O)N(C)C)nn2CC2CCCCC2)C1 ZINC000014540669 209166376 /nfs/dbraw/zinc/16/63/76/209166376.db2.gz MZGWKDQGMDLVNJ-IBGZPJMESA-N 1 0 384.568 3.697 50 30 GHEARO CC(C)(O)CCc1ccc(C[NH+]2CCN(Cc3ccccc3C#N)CC2)cc1 ZINC000072421304 211116453 /nfs/dbraw/zinc/11/64/53/211116453.db2.gz UWCPAKJDWARGER-UHFFFAOYSA-N 1 0 377.532 3.580 50 30 GHEARO C=CC[N@@H+]1C[C@H](C(=O)NCCc2ccc(OC)cc2)CC[C@@H]1c1ccccc1 ZINC000037546667 518872053 /nfs/dbraw/zinc/87/20/53/518872053.db2.gz ZXBBCBLJKWHHFA-FYYLOGMGSA-N 1 0 378.516 3.993 50 30 GHEARO C=CCOc1ccccc1C[NH+]1CCC2(CC[C@@H](CNC(=O)C(C)C)O2)CC1 ZINC000011998570 519071142 /nfs/dbraw/zinc/07/11/42/519071142.db2.gz CWOMVOUKQXOXSS-FQEVSTJZSA-N 1 0 386.536 3.537 50 30 GHEARO CCCc1[n-]n(-c2ccc([N+](=O)[O-])cc2)c(=O)c1C=[NH+]CCC[NH+](CC)CC ZINC000102519955 521556302 /nfs/dbraw/zinc/55/63/02/521556302.db2.gz PBGSDXDEFJTRHP-RCCKNPSSSA-N 1 0 387.484 3.589 50 30 GHEARO COc1ccc(-c2c[n+](CC(=O)c3ccc(OC(F)F)cc3)c3n2CCC3)cc1 ZINC000016996433 523080691 /nfs/dbraw/zinc/08/06/91/523080691.db2.gz XSOUQASKGIISBD-UHFFFAOYSA-N 1 0 399.417 3.882 50 30 GHEARO C[NH+](C)C1(CN2CC(=O)C(c3nc(-c4ccccc4)cs3)=C2N)CCCCC1 ZINC000013692852 524035579 /nfs/dbraw/zinc/03/55/79/524035579.db2.gz AKJHTTKTRANNKH-UHFFFAOYSA-N 1 0 396.560 3.587 50 30 GHEARO CC(C)(C)[C@H](C[NH+]1CCCC1)NC(=O)c1ccc(-c2cc(C#N)ccn2)cc1 ZINC000426690493 526697243 /nfs/dbraw/zinc/69/72/43/526697243.db2.gz ATPGRNKMYUHGPY-NRFANRHFSA-N 1 0 376.504 3.861 50 30 GHEARO Cc1cc(C)cc(N2C(=O)C[n+]3ccccc3[C@@H]2C(=O)Nc2ccccc2C)c1 ZINC000005006462 570394619 /nfs/dbraw/zinc/39/46/19/570394619.db2.gz ZIJDVFJPXXDYKZ-HSZRJFAPSA-O 1 0 386.475 3.626 50 30 GHEARO N#Cc1cccnc1Oc1ccc([C@H]2[NH2+]CC[C@@]23C(=O)Nc2ccccc23)cc1 ZINC000061720267 570503031 /nfs/dbraw/zinc/50/30/31/570503031.db2.gz MGCMHHSGXZZDRV-OFNKIYASSA-N 1 0 382.423 3.670 50 30 GHEARO C=CCc1cc(C[NH+]2CCN(C/C=C/c3ccccc3)CC2)c(O)c(OC)c1 ZINC000022790142 834705883 /nfs/dbraw/zinc/70/58/83/834705883.db2.gz GGAMABSUEMKENI-YRNVUSSQSA-N 1 0 378.516 3.960 50 30 GHEARO Cc1ccc(C)c(C(=O)C2=C(O)C(=O)N(CC[NH+](C)C)[C@H]2c2ccccc2F)c1 ZINC000008468002 856227882 /nfs/dbraw/zinc/22/78/82/856227882.db2.gz CKLZDNGVTJCSKP-FQEVSTJZSA-N 1 0 396.462 3.582 50 30 GHEARO CC[NH+](CC)CCN1C(=O)C(O)=C(C(=O)c2cccs2)[C@H]1c1ccccc1 ZINC000020171865 860506836 /nfs/dbraw/zinc/50/68/36/860506836.db2.gz ZACGFWKHPGVFLQ-GOSISDBHSA-N 1 0 384.501 3.668 50 30 GHEARO CCn1cc(C[N@@H+]2CCC[C@H](CNC(=O)c3cc4ccccc4o3)C2)cc1C#N ZINC000826773311 864786049 /nfs/dbraw/zinc/78/60/49/864786049.db2.gz KJXVQHYSSFFUBK-QGZVFWFLSA-N 1 0 390.487 3.768 50 30 GHEARO C[C@@H]1CCCC[N@@H+]1C1CN(C(=O)c2cccc(-c3cc(C#N)ccc3O)c2)C1 ZINC000534658858 867227277 /nfs/dbraw/zinc/22/72/77/867227277.db2.gz PUPVDUZZOIGUAQ-MRXNPFEDSA-N 1 0 375.472 3.630 50 30 GHEARO Cc1ccc(N2C(=O)C[n+]3ccccc3[C@H]2C(=O)Nc2c(C)cccc2C)cc1 ZINC000004961949 209552392 /nfs/dbraw/zinc/55/23/92/209552392.db2.gz WKBWRUKAMLNSIM-QHCPKHFHSA-O 1 0 386.475 3.626 50 30 GHEARO C#Cc1ccc(C[N@H+]2CCC[C@H](N3CCN(c4ccccc4F)CC3)C2)cc1 ZINC000020149544 209175549 /nfs/dbraw/zinc/17/55/49/209175549.db2.gz ISYKSCQOUQWPRP-QFIPXVFZSA-N 1 0 377.507 3.594 50 30 GHEARO C=CC[NH2+]CC(=O)Nc1sc2c(c1C(=O)Nc1ccc(OCC)cc1)CCC2 ZINC000004553407 209138159 /nfs/dbraw/zinc/13/81/59/209138159.db2.gz SFRSCMOUTHONPU-UHFFFAOYSA-N 1 0 399.516 3.602 50 30 GHEARO N#Cc1ccsc1NC(=O)CN1CC[NH+](Cc2cccc3ccccc32)CC1 ZINC000020533981 210346219 /nfs/dbraw/zinc/34/62/19/210346219.db2.gz QJXSIHWTQYOUOE-UHFFFAOYSA-N 1 0 390.512 3.529 50 30 GHEARO C=CC[N@@H+]1C[C@H](C(=O)NCCc2ccc(OC)cc2)CC[C@H]1c1ccccc1 ZINC000037546669 518872081 /nfs/dbraw/zinc/87/20/81/518872081.db2.gz ZXBBCBLJKWHHFA-GGAORHGYSA-N 1 0 378.516 3.993 50 30 GHEARO CC(C)(O)C#Cc1ccc(C[NH2+][C@@H]2CCCN(Cc3ccccc3F)C2)s1 ZINC000020781083 519332794 /nfs/dbraw/zinc/33/27/94/519332794.db2.gz RFTUXUNMJWUANA-GOSISDBHSA-N 1 0 386.536 3.764 50 30 GHEARO CC(C)c1ccc([C@@H]2C(C(=O)c3ccco3)=C(O)C(=O)N2CCC[NH+](C)C)cc1 ZINC000019884266 519839405 /nfs/dbraw/zinc/83/94/05/519839405.db2.gz NVEWXKVCGSZSMA-HXUWFJFHSA-N 1 0 396.487 3.933 50 30 GHEARO C=C1CCC[C@]2(C)C[C@H]3OC(=O)[C@H](C[NH+]4CCN(c5ccccn5)CC4)[C@H]3C[C@@H]12 ZINC000004023385 534451435 /nfs/dbraw/zinc/45/14/35/534451435.db2.gz QMEJGQOTWQAANE-XQWURTRYSA-N 1 0 395.547 3.518 50 30 biogenic GHEARO CC[NH+](CC)CCN1C(=O)C(O)=C(C(=O)c2ccccc2)[C@@H]1c1ccc(F)cc1 ZINC000005564234 520653495 /nfs/dbraw/zinc/65/34/95/520653495.db2.gz ZNVVRZUNMNJKBP-NHFXJNLRSA-N 1 0 396.462 3.589 50 30 GHEARO CC[NH+](CC)CCN1C(=O)C(O)=C(C(=O)c2cccs2)[C@H]1c1ccc(C)cc1 ZINC000006785163 520653796 /nfs/dbraw/zinc/65/37/96/520653796.db2.gz NKQQZEZZBUQPIN-LFVOPCPISA-N 1 0 398.528 3.820 50 30 GHEARO CC[NH+](CC)CCN1C(=O)C(O)=C(C(=O)c2cccs2)[C@H]1c1ccccc1 ZINC000006785191 520655087 /nfs/dbraw/zinc/65/50/87/520655087.db2.gz GTGMYQRMZMCNEA-SELCWUDQSA-N 1 0 384.501 3.512 50 30 GHEARO Cc1ccc([C@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2CCC[NH+](C)C)cc1 ZINC000019925612 525984288 /nfs/dbraw/zinc/98/42/88/525984288.db2.gz GEHCJYYGLKHYBD-FQEVSTJZSA-N 1 0 378.472 3.525 50 30 GHEARO CCN(CC[NH+]1CCCCCC1)C(=O)c1cccc(-c2ccc(C#N)nc2)c1 ZINC000426513794 528476977 /nfs/dbraw/zinc/47/69/77/528476977.db2.gz YPICEBRVDQYMEW-UHFFFAOYSA-N 1 0 376.504 3.958 50 30 GHEARO CCN(CC[NH+]1CCCCCC1)C(=O)c1ccc(-c2ncccc2C#N)cc1 ZINC000426509549 528477465 /nfs/dbraw/zinc/47/74/65/528477465.db2.gz TZJJJXMQYOJMOQ-UHFFFAOYSA-N 1 0 376.504 3.958 50 30 GHEARO C=C(C)[C@@H]1CC=C(C[NH+]2CCC(CCC(=O)N3CCN(CC)CC3)CC2)CC1 ZINC000015065623 570246698 /nfs/dbraw/zinc/24/66/98/570246698.db2.gz OJCSNQJMJQYXBI-HSZRJFAPSA-N 1 0 387.612 3.945 50 30 GHEARO CC(C)c1ccc([C@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2CC[NH+](C)C)cc1 ZINC000005444196 570594977 /nfs/dbraw/zinc/59/49/77/570594977.db2.gz SZQCNDJUOOVHMM-MRJHHRETSA-N 1 0 392.499 3.793 50 30 GHEARO N#Cc1ccc(-c2nc(-c3ccc4c(c3)nnn4CC[NH+]3CCCCC3)no2)cc1 ZINC000065255015 570752814 /nfs/dbraw/zinc/75/28/14/570752814.db2.gz PFPDFUHGRVNBHC-UHFFFAOYSA-N 1 0 399.458 3.506 50 30 GHEARO COc1ccc(C2(C/N=C\c3ccc([N+](=O)[O-])cc3)CCOCC2)cc1OC ZINC000102910074 570871340 /nfs/dbraw/zinc/87/13/40/570871340.db2.gz HMXXYRRJSAQRKA-HMAPJEAMSA-N 1 0 384.432 3.779 50 30 GHEARO CC[NH+](CC)CCCN1C(=O)C(O)=C(C(=O)c2ccc(C)o2)[C@@H]1c1ccccc1 ZINC000004311469 862954065 /nfs/dbraw/zinc/95/40/65/862954065.db2.gz ITZASVSKGAYQPC-NHFXJNLRSA-N 1 0 396.487 3.742 50 30 GHEARO COCCO[C@@H]1C[N@H+](C2CCN(Cc3ccc(C#N)cc3)CC2)C12CCCCC2 ZINC000581802002 870002045 /nfs/dbraw/zinc/00/20/45/870002045.db2.gz CIRQFXLXSYDOEZ-HSZRJFAPSA-N 1 0 397.563 3.573 50 30 GHEARO C[C@H]1CCC[C@]2(C)C[C@H]3OC(=O)[C@H](C[N@@H+]4CCc5ccccc5C4)[C@H]3[C@@H]3O[C@]312 ZINC000004028637 913081807 /nfs/dbraw/zinc/08/18/07/913081807.db2.gz YRYDGSXOQSVDAV-DBUGVXSJSA-N 1 0 381.516 3.570 50 30 biogenic GHEARO Cc1c(C[NH2+]C2CCN(Cc3cccc(C(F)(F)F)c3)CC2)cc(C#N)n1C ZINC000058017129 900901663 /nfs/dbraw/zinc/90/16/63/900901663.db2.gz LWZJKKQCHLTESF-UHFFFAOYSA-N 1 0 390.453 3.978 50 30 GHEARO C=C(Cl)COc1nc2cc(OC)c(OC)cc2cc1C[NH2+]C[C@H]1CCCO1 ZINC000014881265 919345111 /nfs/dbraw/zinc/34/51/11/919345111.db2.gz INCAPCTZVVGDOF-MRXNPFEDSA-N 1 0 392.883 3.652 50 30 GHEARO C[NH+](C)CCOc1ccccc1-c1ccc(C(=O)N2CCC[C@@H](C#N)C2)cc1 ZINC000426403552 231215183 /nfs/dbraw/zinc/21/51/83/231215183.db2.gz QWMHJJYEOUCYAH-SFHVURJKSA-N 1 0 377.488 3.670 50 30 GHEARO C=CCn1nc(C(=O)N2CCCCCC2)c2c1CC[C@@H]([NH+]1CCC(C)CC1)C2 ZINC000014537829 209167278 /nfs/dbraw/zinc/16/72/78/209167278.db2.gz KIKHOQOQCPCUGJ-LJQANCHMSA-N 1 0 384.568 3.675 50 30 GHEARO CC(C)(O)C#Cc1cccc(C(=O)N[C@H]2CCC[N@H+](CC3CCCCC3)C2)c1 ZINC000012756688 209163406 /nfs/dbraw/zinc/16/34/06/209163406.db2.gz YDIBGUYDVCSQEN-QFIPXVFZSA-N 1 0 382.548 3.584 50 30 GHEARO C#CCN(CC(=O)NCCc1ccc(OC(F)F)cc1)[C@H]1CCc2ccccc21 ZINC000032935649 518254927 /nfs/dbraw/zinc/25/49/27/518254927.db2.gz UTUYSILQVVKVPX-NRFANRHFSA-N 1 0 398.453 3.569 50 30 GHEARO C=CCNC(=O)c1ccc(C[NH+]2CCC(C(C)=O)(c3ccccc3)CC2)cc1 ZINC000034684951 518934083 /nfs/dbraw/zinc/93/40/83/518934083.db2.gz OKFKKSSZECLBMS-UHFFFAOYSA-N 1 0 376.500 3.725 50 30 GHEARO CCCCN1C(=S)SC(C)(C)[C@@H]1[N+](=O)Cc1ccc(OC)c(OC)c1 ZINC000002260917 520567328 /nfs/dbraw/zinc/56/73/28/520567328.db2.gz DQEKOZLEFRHNAC-DEFALTHMSA-N 1 0 382.551 3.872 50 30 GHEARO C[NH+](C)CCN1C(=O)C(O)=C(C(=O)c2ccc(Cl)cc2)[C@@H]1c1cccs1 ZINC000019582730 521754341 /nfs/dbraw/zinc/75/43/41/521754341.db2.gz ZSECYHVYHGTFEL-INIZCTEOSA-N 1 0 390.892 3.541 50 30 GHEARO COc1ccc(C(=O)C[n+]2ccc(-c3cccc(Br)c3)nc2)cc1 ZINC000006127726 523593647 /nfs/dbraw/zinc/59/36/47/523593647.db2.gz FJNOWWKQLDJDIF-UHFFFAOYSA-N 1 0 384.253 3.690 50 30 GHEARO COc1ccc(CCNC(=S)NC2CC[NH+](Cc3ccccc3)CC2)cc1 ZINC000006566467 523913627 /nfs/dbraw/zinc/91/36/27/523913627.db2.gz DVXAOTCGCJNNQD-UHFFFAOYSA-N 1 0 383.561 3.778 50 30 GHEARO Cc1ccc(C(=O)C2=C(O)C(=O)N(CCC[NH+](C)C)[C@H]2c2ccc(F)cc2)cc1 ZINC000102856746 525944456 /nfs/dbraw/zinc/94/44/56/525944456.db2.gz NVBBBNDSYHWJAH-NHFXJNLRSA-N 1 0 396.462 3.508 50 30 GHEARO Cc1ccc(C(=O)C2=C(O)C(=O)N(CCC[NH+](C)C)[C@@H]2c2ccccc2F)cc1 ZINC000017137922 526023057 /nfs/dbraw/zinc/02/30/57/526023057.db2.gz UIRQPSMUFDNZMX-HXUWFJFHSA-N 1 0 396.462 3.664 50 30 GHEARO [NH2+]=C(Cc1ccc(Cl)cc1)NOC(=O)COc1ccc(Br)cc1 ZINC000005092876 526815220 /nfs/dbraw/zinc/81/52/20/526815220.db2.gz WYTYQJHETYHEBC-UHFFFAOYSA-N 1 0 397.656 3.539 50 30 GHEARO C=CCc1ccc(C(=O)N2CCC[C@H](c3nccn3CCC[NH+](C)C)C2)cc1 ZINC000095530136 527246838 /nfs/dbraw/zinc/24/68/38/527246838.db2.gz RSARDCPOXZWYGS-NRFANRHFSA-N 1 0 380.536 3.583 50 30 GHEARO CCCCCCCCSC[C@@H](O)C[N@H+]1C[C@H]2C[C@H](Cn3c(=O)cccc32)C1 ZINC000263586780 528133350 /nfs/dbraw/zinc/13/33/50/528133350.db2.gz XVCNYYCPAKHFJJ-ZCNNSNEGSA-N 1 0 392.609 3.722 50 30 biogenic GHEARO C=CCN(C(=O)C[N@@H+]1CCC[C@@H](C(=O)Nc2ccccc2)C1)c1ccccc1 ZINC000012326227 570315012 /nfs/dbraw/zinc/31/50/12/570315012.db2.gz RMABRJUVAVRWAW-LJQANCHMSA-N 1 0 377.488 3.556 50 30 GHEARO C=C1CCC[C@]2(C)C[C@H]3OC(=O)[C@@H](C[N@H+](C)C[C@H](O)c4ccc(O)cc4)[C@H]3C[C@@H]12 ZINC000035361973 570344694 /nfs/dbraw/zinc/34/46/94/570344694.db2.gz OBTXHSTWEOYBKT-HFAAFMBOSA-N 1 0 399.531 3.672 50 30 biogenic GHEARO C[NH+](C)CCCN(C(=O)c1ccc(C#N)cc1)c1nc2c(cccc2F)s1 ZINC000005122410 570421753 /nfs/dbraw/zinc/42/17/53/570421753.db2.gz MHGNZRZKNHMOHE-UHFFFAOYSA-N 1 0 382.464 3.906 50 30 GHEARO CC(C)[C@@H](NC(=O)N1CCN(Cc2ccc(C#N)cc2)CC1)c1ccccc1 ZINC000022425948 570890519 /nfs/dbraw/zinc/89/05/19/570890519.db2.gz HOLPCFQQKUWLCH-JOCHJYFZSA-N 1 0 376.504 3.783 50 30 GHEARO C[C@H](OC(=O)c1ccc(C[NH+]2CCCCC2)cc1)C(=O)Nc1ccccc1C#N ZINC000008546723 856255826 /nfs/dbraw/zinc/25/58/26/856255826.db2.gz ORKCUXHBNLQQDU-KRWDZBQOSA-N 1 0 391.471 3.728 50 30 GHEARO C[C@@H]1C[NH+](Cc2ccc(CNc3ccc(C#N)cc3[N+](=O)[O-])cc2)C[C@@H](C)O1 ZINC000030001619 900484960 /nfs/dbraw/zinc/48/49/60/900484960.db2.gz YMYDZTARLNRQFV-HZPDHXFCSA-N 1 0 380.448 3.688 50 30 GHEARO C[C@@H]1C[N@@H+](Cc2ccc(CNc3ccc([N+](=O)[O-])cc3C#N)cc2)C[C@H](C)O1 ZINC000030001662 900485218 /nfs/dbraw/zinc/48/52/18/900485218.db2.gz ZZCYROWALPADNF-IYBDPMFKSA-N 1 0 380.448 3.688 50 30 GHEARO Cc1c[nH+]ccc1N1CCCN(C(=O)CC2=C(c3ccccc3)CCC2=O)CC1 ZINC000952984642 904669640 /nfs/dbraw/zinc/66/96/40/904669640.db2.gz QENYKSYAZOUUBX-UHFFFAOYSA-N 1 0 389.499 3.636 50 30 GHEARO Cc1c(C)n(C[C@@H]2CCCO2)c(NC(=O)C[NH2+][C@H](C)c2cccs2)c1C#N ZINC000014124016 210106447 /nfs/dbraw/zinc/10/64/47/210106447.db2.gz QFYBYPHVXBRGTB-ZBFHGGJFSA-N 1 0 386.521 3.506 50 30 GHEARO C=CCOc1ccccc1C[NH+]1CCC(n2nccc2NC(=O)C2CC2)CC1 ZINC000012570947 209163494 /nfs/dbraw/zinc/16/34/94/209163494.db2.gz OUIVPGTYYOKALX-UHFFFAOYSA-N 1 0 380.492 3.634 50 30 GHEARO N#Cc1ccccc1C[N@H+]1C[C@@H](c2cccc(F)c2F)[C@@H]2[C@H]1C1CCN2CC1 ZINC000095352341 211222178 /nfs/dbraw/zinc/22/21/78/211222178.db2.gz MOEZRGYKFCPKDM-WWPVKYPJSA-N 1 0 379.454 3.899 50 30 GHEARO COc1ccc(F)c(C[N@@H+]2CCC[C@@]3(CCN(c4cc(C#N)ccn4)C3)C2)c1 ZINC000426615057 533900531 /nfs/dbraw/zinc/90/05/31/533900531.db2.gz GFZHAPSRBNWDRP-JOCHJYFZSA-N 1 0 380.467 3.593 50 30 GHEARO CC(C)c1ccc([C@@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2CC[NH+](C)C)cc1 ZINC000102494313 519839300 /nfs/dbraw/zinc/83/93/00/519839300.db2.gz SZQCNDJUOOVHMM-JBCNATCCSA-N 1 0 392.499 3.793 50 30 GHEARO COc1ccc(C(=O)C[n+]2ccc3c(nc(C)n3C)c2Cc2ccccc2)cc1 ZINC000002604438 523594126 /nfs/dbraw/zinc/59/41/26/523594126.db2.gz WWCTWPHKAHHQBM-UHFFFAOYSA-N 1 0 386.475 3.652 50 30 GHEARO COc1cccc(-c2cc[n+](CC(=O)c3ccc(Br)cc3)cn2)c1 ZINC000005671134 525711101 /nfs/dbraw/zinc/71/11/01/525711101.db2.gz MHZXVYGHAFZXLP-UHFFFAOYSA-N 1 0 384.253 3.690 50 30 GHEARO COc1cccc(/C=N/N2CC[NH+](Cc3cccc4ccccc43)CC2)c1O ZINC000019773016 525773239 /nfs/dbraw/zinc/77/32/39/525773239.db2.gz MVRFNWWEHMMPNK-LFVJCYFKSA-N 1 0 375.472 3.706 50 30 GHEARO Cc1ccc([C@@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2CC[NH+](C)C)cc1 ZINC000019898799 525790335 /nfs/dbraw/zinc/79/03/35/525790335.db2.gz LTUNAIAXDXGGHY-LJQANCHMSA-N 1 0 398.890 3.788 50 30 GHEARO COc1cccc(C(=O)[C@H]2CCC[N@H+](Cc3ccc(C#CCCO)cc3)C2)c1 ZINC000012314853 525839985 /nfs/dbraw/zinc/83/99/85/525839985.db2.gz ZMQODXLKBQWDQY-QFIPXVFZSA-N 1 0 377.484 3.524 50 30 GHEARO O=C(Nc1nnc(CC[NH+]2CCCCC2)s1)c1ccc(Br)cc1 ZINC000051127097 570833905 /nfs/dbraw/zinc/83/39/05/570833905.db2.gz ZXNOJWIAFYDARW-UHFFFAOYSA-N 1 0 395.326 3.965 50 30 GHEARO CC[NH+]1CCN([C@@H](C)CNc2oc(-c3cccc4ccccc43)nc2C#N)CC1 ZINC000170623788 570881722 /nfs/dbraw/zinc/88/17/22/570881722.db2.gz FAXQOGZFTDGONX-KRWDZBQOSA-N 1 0 389.503 3.804 50 30 GHEARO OCCC#Cc1ccc(C[N@@H+]2CCc3[nH]nc(-c4cccc(F)c4)c3C2)cc1 ZINC000023129055 570915635 /nfs/dbraw/zinc/91/56/35/570915635.db2.gz LHUJFMOOCXYFSG-UHFFFAOYSA-N 1 0 375.447 3.508 50 30 GHEARO C[C@H]1CCc2sc(C(=O)N(CC[NH+](C)C)Cc3ccc(C#N)cc3)cc2C1 ZINC000058967212 570918377 /nfs/dbraw/zinc/91/83/77/570918377.db2.gz RJVLUIJFNMNHIW-INIZCTEOSA-N 1 0 381.545 3.949 50 30 GHEARO N#Cc1ccc(C[N@H+]2CCC[C@H](C(=O)Nc3ccc(Br)cn3)C2)cc1 ZINC000047261994 570950433 /nfs/dbraw/zinc/95/04/33/570950433.db2.gz HSKUWPBTOXXTEH-INIZCTEOSA-N 1 0 399.292 3.566 50 30 GHEARO Cc1c(C)n(C[C@H]2CCCO2)c(NC(=O)C[N@@H+]2CC[C@@H]3CCCC[C@H]3C2)c1C#N ZINC000252444047 570957267 /nfs/dbraw/zinc/95/72/67/570957267.db2.gz VYHNSEOHRIBXOP-SLFFLAALSA-N 1 0 398.551 3.606 50 30 GHEARO C=C(C)C[N@@H+](CC)[C@H]1CCc2c(sc3ncn(Cc4ccncc4)c(=O)c32)C1 ZINC000012190187 859275609 /nfs/dbraw/zinc/27/56/09/859275609.db2.gz XLSUPYVCZYFVHM-KRWDZBQOSA-N 1 0 394.544 3.657 50 30 GHEARO N#Cc1nc(-c2ccc([N+](=O)[O-])cc2)oc1NC[C@H](c1ccco1)[NH+]1CCCC1 ZINC000027562171 900337351 /nfs/dbraw/zinc/33/73/51/900337351.db2.gz ANLYPIYHEUYVSO-QGZVFWFLSA-N 1 0 393.403 3.963 50 30 GHEARO COc1ccc(-c2nc(C#N)c(NC[C@H](c3ccc(OC)cc3)[NH+](C)C)o2)cc1 ZINC000027793544 900347591 /nfs/dbraw/zinc/34/75/91/900347591.db2.gz IJFQXSKWBPNCFA-HXUWFJFHSA-N 1 0 392.459 3.945 50 30 GHEARO C=CCSc1nnc([C@@H]2CCC[N@H+](Cc3cc(Cl)ccc3O)C2)n1C ZINC000020534631 919644533 /nfs/dbraw/zinc/64/45/33/919644533.db2.gz FXIURDOSXFRCER-CYBMUJFWSA-N 1 0 378.929 3.832 50 30 GHEARO C=CCN(CC=C)C(=O)c1ccc(OC2CC[NH+](Cc3ccccn3)CC2)cc1 ZINC000011820576 209160657 /nfs/dbraw/zinc/16/06/57/209160657.db2.gz UFZMODQIHNPZTM-UHFFFAOYSA-N 1 0 391.515 3.939 50 30 GHEARO CC(C)[C@@H]([NH2+]CC(=O)Nc1c(C#N)cnn1-c1ccccc1)c1cccs1 ZINC000058209626 210913113 /nfs/dbraw/zinc/91/31/13/210913113.db2.gz ROAAOMOWKWTOBI-LJQANCHMSA-N 1 0 379.489 3.731 50 30 GHEARO CCOC(=O)[C@@H](C)Sc1nc2c(c(-c3cccs3)c1C#N)C[N@H+](C)CC2 ZINC000020458516 210338782 /nfs/dbraw/zinc/33/87/82/210338782.db2.gz HDRDSMSOSCFYFX-GFCCVEGCSA-N 1 0 387.530 3.713 50 30 GHEARO COc1cccc(CN2CCC[C@@H]([NH2+]Cc3ccc(C#CC(C)(C)O)s3)C2)c1 ZINC000020601324 533477683 /nfs/dbraw/zinc/47/76/83/533477683.db2.gz UNFINOWIPMWERF-LJQANCHMSA-N 1 0 398.572 3.633 50 30 GHEARO COc1ccc(-c2nc(C#N)c(NC[C@@H](c3ccccc3OC)[NH+](C)C)o2)cc1 ZINC000027562200 221655603 /nfs/dbraw/zinc/65/56/03/221655603.db2.gz QQXOYBXUNVFMRE-IBGZPJMESA-N 1 0 392.459 3.945 50 30 GHEARO CC[NH+](CC)CCN1C(=O)C(O)=C(C(=O)c2ccccc2)[C@@H]1c1ccc(F)cc1 ZINC000019808870 520659103 /nfs/dbraw/zinc/65/91/03/520659103.db2.gz JQUCROMRFPUCPX-FQEVSTJZSA-N 1 0 396.462 3.746 50 30 GHEARO COc1ccc(C(=O)C[n+]2cc(-c3ccc(C)cc3)n3c2CCC3)cc1OC ZINC000017014370 523593616 /nfs/dbraw/zinc/59/36/16/523593616.db2.gz IQPWZBIOOJLODG-UHFFFAOYSA-N 1 0 377.464 3.597 50 30 GHEARO C=CCNC(=S)C(C(=O)c1ccccc1Br)[n+]1cccc(C)c1 ZINC000021841902 570315462 /nfs/dbraw/zinc/31/54/62/570315462.db2.gz JDCPHJBJUXDNQL-UHFFFAOYSA-O 1 0 390.326 3.759 50 30 GHEARO N#Cc1cccnc1Oc1ccc([C@H]2[NH2+]CC[C@]23C(=O)Nc2ccccc23)cc1 ZINC000061720266 570502895 /nfs/dbraw/zinc/50/28/95/570502895.db2.gz MGCMHHSGXZZDRV-NFBKMPQASA-N 1 0 382.423 3.670 50 30 GHEARO COc1ccccc1C[C@@H]1CCC[N@@H+]1CC(=O)Nc1ccc(C#N)c(Cl)c1 ZINC000062580324 570670387 /nfs/dbraw/zinc/67/03/87/570670387.db2.gz USYQJDLTVUVLSK-SFHVURJKSA-N 1 0 383.879 3.866 50 30 GHEARO CC[NH+](CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(C)cc2)[C@@H]1c1cccs1 ZINC000005799470 570692953 /nfs/dbraw/zinc/69/29/53/570692953.db2.gz LCKBZKSAZZUESK-WOOAAIBNSA-N 1 0 398.528 3.820 50 30 GHEARO CCN(CC)c1ccc(/C=[NH+]\N2CCN(Cc3ccc(C)cc3)CC2)c(O)c1 ZINC000015659424 570900996 /nfs/dbraw/zinc/90/09/96/570900996.db2.gz VODVJMAXABFWMF-ULJHMMPZSA-N 1 0 380.536 3.699 50 30 GHEARO Cc1cccc(N2CC[NH+](CCCCNC(=O)Nc3ccc(C#N)cc3)CC2)c1 ZINC000032912668 570918226 /nfs/dbraw/zinc/91/82/26/570918226.db2.gz FWMHCQNQBLFHMA-UHFFFAOYSA-N 1 0 391.519 3.591 50 30 GHEARO O=C(CCC(=O)N1CCSc2ccccc21)NCC1CC[NH+](C2CC2)CC1 ZINC000329957969 841704458 /nfs/dbraw/zinc/70/44/58/841704458.db2.gz PRJQAEJMBWKBPA-UHFFFAOYSA-N 1 0 387.549 3.736 50 30 GHEARO C[C@@H](Oc1ccc(C#N)cc1)C(=O)NCc1ccccc1C[N@@H+]1CCC[C@@H](C)C1 ZINC000040107117 856664232 /nfs/dbraw/zinc/66/42/32/856664232.db2.gz DEDYJYPVTMTKQQ-RTBURBONSA-N 1 0 391.515 3.874 50 30 GHEARO COCCO[C@@H]1C[N@H+](C2CCN(Cc3ccccc3C#N)CC2)C12CCCCC2 ZINC000575317293 865990926 /nfs/dbraw/zinc/99/09/26/865990926.db2.gz JIMVSXNUHLWNGX-HSZRJFAPSA-N 1 0 397.563 3.573 50 30 GHEARO C=C1CCC[C@]2(C)C[C@H]3OC(=O)[C@H](C[N@H+]4CCC[C@H](C(=O)OCC)C4)[C@H]3C[C@@H]12 ZINC000004082810 912258947 /nfs/dbraw/zinc/25/89/47/912258947.db2.gz WPQMZZXIPRONLR-RKSXXNKWSA-N 1 0 389.536 3.576 50 30 biogenic GHEARO CN(C)c1ccc([C@H](CNc2oc(-c3ccccc3)nc2C#N)[NH+](C)C)cc1 ZINC000027991054 900354867 /nfs/dbraw/zinc/35/48/67/900354867.db2.gz UWVDQIWCLCIHBL-FQEVSTJZSA-N 1 0 375.476 3.994 50 30 GHEARO CC(=O)NC[C@@H]1CCC[N@H+](CCC(C#N)(c2ccccc2)c2ccccc2)C1 ZINC000191464502 908629222 /nfs/dbraw/zinc/62/92/22/908629222.db2.gz MXOZOZFVEQEZSS-NRFANRHFSA-N 1 0 375.516 3.734 50 30 GHEARO C=CCn1nc(C(=O)N2CCCCCC2)c2c1CC[C@@H]([NH2+]C1CCCCC1)C2 ZINC000014747628 209166846 /nfs/dbraw/zinc/16/68/46/209166846.db2.gz HSCMSMJRFNNIFQ-LJQANCHMSA-N 1 0 384.568 3.865 50 30 GHEARO CC(C)[C@H]1C[N@H+](Cc2cccc(C#N)c2)CCC(=O)N1Cc1ccc(F)cc1 ZINC000071746689 211054033 /nfs/dbraw/zinc/05/40/33/211054033.db2.gz HMTSCIRPEXJUTI-JOCHJYFZSA-N 1 0 379.479 3.956 50 30 GHEARO COc1ccc(CC(=O)ONC(=[NH2+])Cc2ccc(Cl)cc2Cl)cc1OC ZINC000005101896 523913003 /nfs/dbraw/zinc/91/30/03/523913003.db2.gz VNOJXECOCQZTJZ-UHFFFAOYSA-N 1 0 397.258 3.611 50 30 GHEARO COc1ccc(F)cc1C(=O)[C@@H]1CCC[N@H+](Cc2ccc(C#CCCO)cc2)C1 ZINC000014975686 524302649 /nfs/dbraw/zinc/30/26/49/524302649.db2.gz RXRYKVDCLRXGNO-HXUWFJFHSA-N 1 0 395.474 3.663 50 30 GHEARO C=CCn1nc(C(=O)N2CCCCC2)c2c1CC[C@H]([NH2+]Cc1ccccc1C)C2 ZINC000014755181 527389942 /nfs/dbraw/zinc/38/99/42/527389942.db2.gz LLDVEPDAVUZDDD-FQEVSTJZSA-N 1 0 392.547 3.651 50 30 GHEARO C=CCOc1ccc(C(=O)NC[C@H](c2cccc(OC)c2)[NH+]2CCCC2)cc1 ZINC000023081401 570297473 /nfs/dbraw/zinc/29/74/73/570297473.db2.gz TXTARMFSJHKALD-JOCHJYFZSA-N 1 0 380.488 3.827 50 30 GHEARO Cc1ccccc1N1C(=O)C[n+]2ccccc2[C@H]1C(=O)Nc1c(C)cccc1C ZINC000004961939 570383277 /nfs/dbraw/zinc/38/32/77/570383277.db2.gz PJILFKAHEUFIRE-QHCPKHFHSA-O 1 0 386.475 3.626 50 30 GHEARO Cc1cccc(N2C(=O)C[n+]3ccccc3[C@@H]2C(=O)Nc2ccc(Cl)cc2)c1 ZINC000004961946 570383324 /nfs/dbraw/zinc/38/33/24/570383324.db2.gz SYFIDDFDNYBNPG-OAQYLSRUSA-O 1 0 392.866 3.663 50 30 GHEARO N#Cc1ccccc1NC(=O)CC[N@H+](Cc1ccccc1)C[C@@H](O)c1ccco1 ZINC000079053414 845797182 /nfs/dbraw/zinc/79/71/82/845797182.db2.gz LIXAZVZBYYKPOY-OAQYLSRUSA-N 1 0 389.455 3.716 50 30 GHEARO N#CCCn1cc(C[NH2+]CCCn2cnc3ccccc32)c(-c2ccccc2)n1 ZINC000007985800 862966643 /nfs/dbraw/zinc/96/66/43/862966643.db2.gz PGMPYYSUZWPMFD-UHFFFAOYSA-N 1 0 384.487 3.993 50 30 GHEARO CC[NH+](CC)CCN1C(=O)C(O)=C(C(=O)c2cccs2)[C@@H]1c1ccccc1 ZINC000020171863 860506583 /nfs/dbraw/zinc/50/65/83/860506583.db2.gz ZACGFWKHPGVFLQ-SFHVURJKSA-N 1 0 384.501 3.668 50 30 GHEARO COCCO[C@H]1C[N@H+](C2CCN(Cc3cccc(C#N)c3)CC2)C12CCCCC2 ZINC000575317543 865990866 /nfs/dbraw/zinc/99/08/66/865990866.db2.gz XWWXSCOZOZAJAV-QHCPKHFHSA-N 1 0 397.563 3.573 50 30 GHEARO CC[NH+](CC)CCCNc1oc(/C=C/c2ccc(OC)c(OC)c2)nc1C#N ZINC000007263577 209725748 /nfs/dbraw/zinc/72/57/48/209725748.db2.gz CQQYOPUSWHIXRX-PKNBQFBNSA-N 1 0 384.480 3.878 50 30 aggregator GHEARO CN(C[C@@H]1CCC[N@H+](CCc2ccc(Cl)cc2)C1)C(=O)c1cc(C#N)cn1C ZINC000095511333 211262162 /nfs/dbraw/zinc/26/21/62/211262162.db2.gz YWLMXSYMZDGVEQ-SFHVURJKSA-N 1 0 398.938 3.577 50 30 GHEARO CC(C)[C@H]1C[N@H+](Cc2ccc(C#N)cc2)CCC(=O)N1Cc1ccc(F)cc1 ZINC000071712089 211051534 /nfs/dbraw/zinc/05/15/34/211051534.db2.gz NEOBLSLBTMISJX-JOCHJYFZSA-N 1 0 379.479 3.956 50 30 GHEARO CC(C)OC(=O)CSc1nc2c(c(-c3cccs3)c1C#N)C[N@H+](C)CC2 ZINC000019852797 210302673 /nfs/dbraw/zinc/30/26/73/210302673.db2.gz PZVSIQMMMGJUME-UHFFFAOYSA-N 1 0 387.530 3.713 50 30 GHEARO Cc1c(NC(=O)N(CCC#N)CCC[NH+](C)C)cccc1OCC(F)(F)F ZINC000079021155 525840142 /nfs/dbraw/zinc/84/01/42/525840142.db2.gz WANBUJURJAHBPZ-UHFFFAOYSA-N 1 0 386.418 3.635 50 30 GHEARO Cc1ccc(C(=O)C2=C(O)C(=O)N(CCC[NH+](C)C)[C@@H]2c2ccc(F)cc2)cc1 ZINC000102856748 525942327 /nfs/dbraw/zinc/94/23/27/525942327.db2.gz NVBBBNDSYHWJAH-YDJIHCHBSA-N 1 0 396.462 3.508 50 30 GHEARO Cc1ccc(C(=[NH2+])NOC(=O)COc2cc(C)c(Br)c(C)c2)cc1 ZINC000004845147 570411564 /nfs/dbraw/zinc/41/15/64/570411564.db2.gz YJLRBCXXHRXBJH-UHFFFAOYSA-N 1 0 391.265 3.617 50 30 GHEARO CC(C)[C@@H]([NH2+][C@H](C)C(=O)Nc1ccc(C#N)cc1)c1ccc2c(c1)OCCO2 ZINC000011092941 570518981 /nfs/dbraw/zinc/51/89/81/570518981.db2.gz XERUHGKXFTXUJQ-QVKFZJNVSA-N 1 0 379.460 3.643 50 30 GHEARO CC(C)(O)C#Cc1ccc(CN2CCC[N@@H+](C3Cc4ccccc4C3)CC2)s1 ZINC000670456941 862762432 /nfs/dbraw/zinc/76/24/32/862762432.db2.gz POZFUKFXTUIUBD-UHFFFAOYSA-N 1 0 394.584 3.546 50 30 GHEARO CC[NH+](CC)CCCN1C(=Nc2cccnc2)SC[C@@]1(O)c1cccs1 ZINC000254397972 916641671 /nfs/dbraw/zinc/64/16/71/916641671.db2.gz HBWXFBXADFVPKX-LJQANCHMSA-N 1 0 390.578 3.757 50 30 GHEARO Cc1oc(-n2cccc2)c(C#N)c1C(=O)NCc1ccccc1C[NH+]1CCCC1 ZINC000008982490 209807747 /nfs/dbraw/zinc/80/77/47/209807747.db2.gz LEPVLOLDMIGLPU-UHFFFAOYSA-N 1 0 388.471 3.776 50 30 GHEARO C[C@H](Oc1ccc(C#N)cc1)C(=O)NCc1ccccc1C[N@@H+]1CCC[C@H](C)C1 ZINC000105638051 570931253 /nfs/dbraw/zinc/93/12/53/570931253.db2.gz DEDYJYPVTMTKQQ-OALUTQOASA-N 1 0 391.515 3.874 50 30 GHEARO Cc1c(-c2cc(-c3cc(C[NH+]4CCCC4)cs3)nc(N)c2C#N)cnn1C ZINC000071749499 868443559 /nfs/dbraw/zinc/44/35/59/868443559.db2.gz FKNNXWBKAYAXOW-UHFFFAOYSA-N 1 0 378.505 3.569 50 30 GHEARO C=C(Cl)COc1nc2cc(OC)c(OC)cc2cc1C[NH2+]C[C@@H]1CCCO1 ZINC000014881262 919345511 /nfs/dbraw/zinc/34/55/11/919345511.db2.gz INCAPCTZVVGDOF-INIZCTEOSA-N 1 0 392.883 3.652 50 30 GHEARO COc1c2c(cc3c1[C@@H](C#C[C@@]1(C)CCCC(C)(C)O1)[N+](C)(C)CC3)OCO2 ZINC000001280230 209169253 /nfs/dbraw/zinc/16/92/53/209169253.db2.gz XPNINXWCURKQBU-UZUQRXQVSA-N 1 0 386.512 3.839 50 30 biogenic GHEARO N#Cc1ccsc1NC(=O)CC[N@@H+]1CCC[C@H]1c1ccc2c(c1)OCCO2 ZINC000021473103 210382040 /nfs/dbraw/zinc/38/20/40/210382040.db2.gz GURIPEFAJWPXCM-INIZCTEOSA-N 1 0 383.473 3.557 50 30 GHEARO CC[NH+](CC)CCN1C(=O)C(O)=C(C(=O)c2cccs2)[C@H]1c1cccs1 ZINC000020135405 520659923 /nfs/dbraw/zinc/65/99/23/520659923.db2.gz XIELXDZRBKXPID-MRXNPFEDSA-N 1 0 390.530 3.730 50 30 GHEARO COc1ccc(C(=O)/C=C/c2cn(CN3CC[NH+](C)CC3)c3ccccc23)cc1 ZINC000020518200 523541591 /nfs/dbraw/zinc/54/15/91/523541591.db2.gz GBBKVUHCQSZBSW-FMIVXFBMSA-N 1 0 389.499 3.751 50 30 GHEARO CN1C(N[C@@H](CO)Cc2ccccc2)=[NH+][C@@H](c2ccccc2)[C@@H]1c1ccccc1 ZINC000096330644 523672154 /nfs/dbraw/zinc/67/21/54/523672154.db2.gz MVELGMCOBCPIED-SGNDLWITSA-N 1 0 385.511 3.964 50 30 GHEARO Cc1ccc(NC(=[NH2+])Nc2nc(CSc3ccc(C)cc3)cc(=O)[nH]2)cc1 ZINC000018059406 524911979 /nfs/dbraw/zinc/91/19/79/524911979.db2.gz BKMHJEIFWUNNEE-UHFFFAOYSA-N 1 0 379.489 3.737 50 30 aggregator GHEARO Cc1ccc([C@H]2C(C(=O)c3cc(C)ccc3C)=C(O)C(=O)N2CC[NH+](C)C)cc1 ZINC000019864083 525985806 /nfs/dbraw/zinc/98/58/06/525985806.db2.gz WPHGEJVGYLCVCH-NRFANRHFSA-N 1 0 392.499 3.752 50 30 GHEARO CSc1ccc(C[N@H+](CCO)Cc2ccc(C#CC(C)(C)O)s2)cc1 ZINC000055392797 525990686 /nfs/dbraw/zinc/99/06/86/525990686.db2.gz SMNYYFKHOHCIOV-UHFFFAOYSA-N 1 0 375.559 3.587 50 30 GHEARO N#Cc1ccc(N2CCC[N@@H+](C[C@H](O)c3cccc(C(F)(F)F)c3)CC2)cc1 ZINC000051371295 570250387 /nfs/dbraw/zinc/25/03/87/570250387.db2.gz ZTGOXWKHMOLPIG-FQEVSTJZSA-N 1 0 389.421 3.823 50 30 GHEARO C=CCOc1ccc(C(=O)NC[C@@H](c2ccc(OC)cc2)[NH+]2CCCC2)cc1 ZINC000023081447 570297712 /nfs/dbraw/zinc/29/77/12/570297712.db2.gz KIWXVYXPDOVNSK-QFIPXVFZSA-N 1 0 380.488 3.827 50 30 biogenic GHEARO COc1ccc2cc([C@H](C[NH3+])OC(=O)C[C@@H]3O[C@H]3c3ccccc3)ccc2c1 ZINC000043328791 570321529 /nfs/dbraw/zinc/32/15/29/570321529.db2.gz LSYNRDCDOCFTBV-FUDKSRODSA-N 1 0 377.440 3.922 50 30 GHEARO Cc1nc2c[n+](CC(=O)c3ccc4ccccc4c3)cc(Br)c2n1C ZINC000001743209 570417269 /nfs/dbraw/zinc/41/72/69/570417269.db2.gz XTSMKKBNRSMWJL-UHFFFAOYSA-N 1 0 395.280 3.968 50 30 GHEARO COc1ccc(Oc2ncccc2NC(=O)N(CCC#N)CCC[NH+](C)C)cc1 ZINC000072311310 570543011 /nfs/dbraw/zinc/54/30/11/570543011.db2.gz BCPFETITELNQFU-UHFFFAOYSA-N 1 0 397.479 3.582 50 30 GHEARO CC[NH+]1CCN([C@H](C)CNc2oc(-c3cccc4ccccc43)nc2C#N)CC1 ZINC000170623789 570881695 /nfs/dbraw/zinc/88/16/95/570881695.db2.gz FAXQOGZFTDGONX-QGZVFWFLSA-N 1 0 389.503 3.804 50 30 GHEARO Cc1ccc([C@H]2C(C(=O)c3ccc(F)cc3)=C(O)C(=O)N2CCC[NH+](C)C)cc1 ZINC000019208998 570959926 /nfs/dbraw/zinc/95/99/26/570959926.db2.gz RGVWNEAJUQIXCZ-FQEVSTJZSA-N 1 0 396.462 3.664 50 30 GHEARO N#Cc1ccc(CN2CCC[N@@H+](CCC(=O)Nc3ccccc3Cl)CC2)cc1 ZINC000025934035 571002212 /nfs/dbraw/zinc/00/22/12/571002212.db2.gz RYEMDVWLHIQWIE-UHFFFAOYSA-N 1 0 396.922 3.748 50 30 GHEARO COC(=O)c1ccc(C(=O)Nc2sc3c(c2C#N)CC(C)(C)[NH2+]C3(C)C)cc1 ZINC000004275310 571040613 /nfs/dbraw/zinc/04/06/13/571040613.db2.gz JVYOHXGUVAJRSZ-UHFFFAOYSA-N 1 0 397.500 3.818 50 30 GHEARO COc1ccc([C@@H](CNc2oc(-c3ccccc3)nc2C#N)[NH+](C)C)cc1OC ZINC000027990762 900355438 /nfs/dbraw/zinc/35/54/38/900355438.db2.gz AYUCGTXBMLAADC-GOSISDBHSA-N 1 0 392.459 3.945 50 30 GHEARO C[C@]12CCC[C@]3(CO3)[C@@H]1C[C@@H]1[C@H](C[N@@H+]3CCc4ccccc4C3)C(=O)O[C@@H]1C2 ZINC000012659755 927407224 /nfs/dbraw/zinc/40/72/24/927407224.db2.gz QRQMVOJVQOCKSG-KVOBWYIXSA-N 1 0 381.516 3.572 50 30 biogenic GHEARO C[C@@H](OC(=O)c1ccc(C[NH+]2CCCCC2)cc1)C(=O)Nc1ccccc1C#N ZINC000008546722 209784410 /nfs/dbraw/zinc/78/44/10/209784410.db2.gz ORKCUXHBNLQQDU-QGZVFWFLSA-N 1 0 391.471 3.728 50 30 GHEARO Cc1ccc(N2C(=O)C[n+]3ccccc3[C@@H]2C(=O)Nc2c(C)cccc2C)cc1 ZINC000004961950 209552456 /nfs/dbraw/zinc/55/24/56/209552456.db2.gz WKBWRUKAMLNSIM-HSZRJFAPSA-O 1 0 386.475 3.626 50 30 GHEARO C=CCn1nc(C(=O)N2CCCCCC2)c2c1CC[C@@H]([NH2+]Cc1ccccc1)C2 ZINC000014747903 209165803 /nfs/dbraw/zinc/16/58/03/209165803.db2.gz SGCDKPMLJHAKBN-HXUWFJFHSA-N 1 0 392.547 3.732 50 30 GHEARO CN(C[C@H]1CCC[N@H+](CCc2ccc(Cl)cc2)C1)C(=O)c1cc(C#N)cn1C ZINC000095511334 211262498 /nfs/dbraw/zinc/26/24/98/211262498.db2.gz YWLMXSYMZDGVEQ-GOSISDBHSA-N 1 0 398.938 3.577 50 30 GHEARO N#Cc1ccccc1-c1ccc(C[N@H+]2C[C@H]3CC[C@@H](C2)C(=O)N3CC2CC2)o1 ZINC000095366586 211225936 /nfs/dbraw/zinc/22/59/36/211225936.db2.gz NSHLIFKIMLEQFS-RBUKOAKNSA-N 1 0 375.472 3.651 50 30 GHEARO C=C1CCC[C@]2(C)C[C@H]3OC(=O)[C@@H](C[N@H+](C)C[C@H](O)c4cccc(O)c4)[C@H]3C[C@@H]12 ZINC000036367775 518661103 /nfs/dbraw/zinc/66/11/03/518661103.db2.gz VUCLZXQOYVRHRE-HFAAFMBOSA-N 1 0 399.531 3.672 50 30 biogenic GHEARO C=CCCC(=O)OC[C@H]1C[NH+](Cc2ccccc2)C[C@@H]1COC(=O)CCC=C ZINC000095450737 518696493 /nfs/dbraw/zinc/69/64/93/518696493.db2.gz ACUMJCXWQGTCHO-NHCUHLMSSA-N 1 0 385.504 3.753 50 30 GHEARO C=CCc1ccccc1OC[C@@H](O)C[NH+]1CCN(c2cccc(Cl)c2)CC1 ZINC000022298863 519147344 /nfs/dbraw/zinc/14/73/44/519147344.db2.gz SKLXZNQQSWZDGZ-NRFANRHFSA-N 1 0 386.923 3.630 50 30 GHEARO COc1cccc(C(=O)[C@@H]2CCC[N@H+](Cc3ccc(C#CC(C)(C)O)s3)C2)c1 ZINC000055089075 525839828 /nfs/dbraw/zinc/83/98/28/525839828.db2.gz RVZVJOBVWVHGMI-GOSISDBHSA-N 1 0 397.540 3.974 50 30 GHEARO Cc1ccc(C)c(C(=O)C2=C(O)C(=O)N(CC[NH+](C)C)[C@@H]2c2ccccc2F)c1 ZINC000019864100 526258213 /nfs/dbraw/zinc/25/82/13/526258213.db2.gz CKLZDNGVTJCSKP-HXUWFJFHSA-N 1 0 396.462 3.582 50 30 GHEARO C=CCN(CC=C)C(=O)[C@H]1CCC[N@@H+](C2CCN(Cc3ccccc3)CC2)C1 ZINC000015070803 570246615 /nfs/dbraw/zinc/24/66/15/570246615.db2.gz FFYNQYIRXIDCCB-QFIPXVFZSA-N 1 0 381.564 3.564 50 30 GHEARO C[N@H+](CCc1ccccc1)[C@H]1CCCN(Cc2ccc(C#CC(C)(C)O)cc2)C1 ZINC000023374857 570300242 /nfs/dbraw/zinc/30/02/42/570300242.db2.gz NUEHCNBWGRBQTE-VWLOTQADSA-N 1 0 390.571 3.948 50 30 GHEARO CCCc1[n-]n(-c2nc3ccccc3s2)c(=O)c1C=[NH+]CCC[NH+](CC)CC ZINC000100163173 570312763 /nfs/dbraw/zinc/31/27/63/570312763.db2.gz FIWNBYWYRPREGG-JCMHNJIXSA-N 1 0 399.564 3.879 50 30 GHEARO CC(C)[C@H]([NH2+][C@@H](C)C(=O)Nc1ccccc1C#N)c1ccc2c(c1)OCCO2 ZINC000011092786 570519051 /nfs/dbraw/zinc/51/90/51/570519051.db2.gz DRPXGGHMOHKAEJ-BTYIYWSLSA-N 1 0 379.460 3.643 50 30 GHEARO C=CCOC[C@@H](O)C[N@H+](Cc1ccccc1)C[C@H]1CC(c2ccccc2C)=NO1 ZINC000036145923 570549062 /nfs/dbraw/zinc/54/90/62/570549062.db2.gz HTHGDXRJCSSHFF-FCHUYYIVSA-N 1 0 394.515 3.554 50 30 GHEARO Cc1ccc([C@@H]2C(C(=O)c3ccc(F)cc3)=C(O)C(=O)N2CCC[NH+](C)C)cc1 ZINC000005409105 570586352 /nfs/dbraw/zinc/58/63/52/570586352.db2.gz RHJNWNYWTJAAOJ-YDJIHCHBSA-N 1 0 396.462 3.508 50 30 GHEARO C=CCSc1nnc([C@H]2CCC[N@@H+](C/C=C/c3ccccc3OC)C2)n1C ZINC000299777688 570653308 /nfs/dbraw/zinc/65/33/08/570653308.db2.gz FBCLRDPPHFHLGY-HKMNZKMDSA-N 1 0 384.549 3.995 50 30 GHEARO O=C(Nc1nnc(CC[NH+]2CCCCC2)s1)c1ccccc1Br ZINC000051325982 570923191 /nfs/dbraw/zinc/92/31/91/570923191.db2.gz KLWLQDIAMDSRJQ-UHFFFAOYSA-N 1 0 395.326 3.965 50 30 GHEARO C=CCc1ccccc1OC[C@H](O)C[N@@H+]1CCC[C@H]1c1ccc2c(c1)OCCO2 ZINC000252458426 570959753 /nfs/dbraw/zinc/95/97/53/570959753.db2.gz HEQKAKOOQUIYHP-RTWAWAEBSA-N 1 0 395.499 3.763 50 30 GHEARO COC(=O)c1c2c(sc1NC(=O)c1ccc(C#N)cc1)C(C)(C)[NH2+]C(C)(C)C2 ZINC000004275273 571040787 /nfs/dbraw/zinc/04/07/87/571040787.db2.gz CKXRLXULKNCXCU-UHFFFAOYSA-N 1 0 397.500 3.818 50 30 GHEARO CCOCCC[NH+]=C(NCCc1ccccc1C)NCc1ccc(OC)cc1 ZINC000058308709 856629941 /nfs/dbraw/zinc/62/99/41/856629941.db2.gz RMLNYRHFZHBHCK-UHFFFAOYSA-N 1 0 383.536 3.708 50 30 GHEARO C=C(C)CN1C(=O)N[C@](CC)(C2CC[NH+](Cc3cc(C)cc(C)c3)CC2)C1=O ZINC000011964044 858305546 /nfs/dbraw/zinc/30/55/46/858305546.db2.gz XUIKTIMBPZFGFW-HSZRJFAPSA-N 1 0 383.536 3.792 50 30 GHEARO C=CCOc1ccc(C[N@H+](C)C[C@@H](O)COc2ccc(CCC(C)=O)cc2)cc1 ZINC000005859312 209142834 /nfs/dbraw/zinc/14/28/34/209142834.db2.gz AERZPGPMSZKQKX-JOCHJYFZSA-N 1 0 397.515 3.645 50 30 GHEARO N#Cc1cccnc1Oc1ccc([C@@H]2[NH2+]CC[C@@]23C(=O)Nc2ccccc23)cc1 ZINC000061720269 210930574 /nfs/dbraw/zinc/93/05/74/210930574.db2.gz MGCMHHSGXZZDRV-REWPJTCUSA-N 1 0 382.423 3.670 50 30 GHEARO C=C(C)COc1ccccc1NC(=O)NC1CC[NH+](Cc2ccccn2)CC1 ZINC000096136723 518622190 /nfs/dbraw/zinc/62/21/90/518622190.db2.gz DOLQXZCQZIXVDJ-UHFFFAOYSA-N 1 0 380.492 3.823 50 30 GHEARO Cc1ccc([C@@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2CCC[NH+](C)C)cc1 ZINC000019925614 525789787 /nfs/dbraw/zinc/78/97/87/525789787.db2.gz GEHCJYYGLKHYBD-HXUWFJFHSA-N 1 0 378.472 3.525 50 30 GHEARO CCOC(=O)c1cnn(-c2cccc(NC(=O)C34CCC[NH+]3CCC4)c2)c1C ZINC000328593683 528310486 /nfs/dbraw/zinc/31/04/86/528310486.db2.gz WXPHMXYHKDFRRB-UHFFFAOYSA-N 1 0 382.464 3.574 50 30 GHEARO CSc1ccccc1NC(=O)CC[N@@H+]1CCCN(c2ccccc2C#N)CC1 ZINC000048374304 570247228 /nfs/dbraw/zinc/24/72/28/570247228.db2.gz BTNDCKCNEAEAEQ-UHFFFAOYSA-N 1 0 394.544 3.821 50 30 GHEARO Cc1cccc(NC(=O)c2ccc(C[N@H+]3[C@@H]4CC[C@H]3C[C@@H](O)C4)cc2)c1C#N ZINC000102666838 570380312 /nfs/dbraw/zinc/38/03/12/570380312.db2.gz VBIOCCXAIWMUNG-PMOLBWCYSA-N 1 0 375.472 3.607 50 30 GHEARO C=C(C)C[NH+]1CCN(c2c(CCC#N)c(C)c(C#N)c3nc4ccccc4n32)CC1 ZINC000052670809 570759349 /nfs/dbraw/zinc/75/93/49/570759349.db2.gz NXJQJFBYTADAHI-UHFFFAOYSA-N 1 0 398.514 3.822 50 30 GHEARO CCOC(=O)c1ccccc1NC(=S)N1CCC([NH+]2CCCCC2)CC1 ZINC000008682584 856317094 /nfs/dbraw/zinc/31/70/94/856317094.db2.gz OYEVYEBTDXZYBT-UHFFFAOYSA-N 1 0 375.538 3.731 50 30 GHEARO COc1ccc([C@H](CNc2oc(-c3ccccc3)nc2C#N)[NH+](C)C)cc1OC ZINC000027990768 900355421 /nfs/dbraw/zinc/35/54/21/900355421.db2.gz AYUCGTXBMLAADC-SFHVURJKSA-N 1 0 392.459 3.945 50 30 GHEARO C=CCn1nc(C(=O)N2CCCCC2)c2c1CC[C@@H]([NH2+]Cc1ccc(C)cc1)C2 ZINC000014733408 209165598 /nfs/dbraw/zinc/16/55/98/209165598.db2.gz CVXJJSBFCHJFFY-HXUWFJFHSA-N 1 0 392.547 3.651 50 30 GHEARO CCOC(=O)[C@H](C)Sc1nc2c(c(-c3cccs3)c1C#N)C[N@H+](C)CC2 ZINC000020458519 210338294 /nfs/dbraw/zinc/33/82/94/210338294.db2.gz HDRDSMSOSCFYFX-LBPRGKRZSA-N 1 0 387.530 3.713 50 30 GHEARO C=CCN(C)Cc1c(C(=O)N(C)CCc2ccccc2)nc2c(C)cccn12 ZINC000071777308 518742664 /nfs/dbraw/zinc/74/26/64/518742664.db2.gz OBYWXMIKONPLJG-UHFFFAOYSA-N 1 0 376.504 3.575 50 30 GHEARO C=CC[N@@H+]1C[C@@H](C(=O)NCCc2ccc(OC)cc2)CC[C@@H]1c1ccccc1 ZINC000037546668 518871312 /nfs/dbraw/zinc/87/13/12/518871312.db2.gz ZXBBCBLJKWHHFA-JTHBVZDNSA-N 1 0 378.516 3.993 50 30 GHEARO C=CCNC(=O)c1ccccc1NC(=O)c1ccc(C[NH+]2CCCCC2)cc1 ZINC000010329274 518941372 /nfs/dbraw/zinc/94/13/72/518941372.db2.gz OVYUQXAZEDJHTG-UHFFFAOYSA-N 1 0 377.488 3.841 50 30 GHEARO C=CCc1cc(C[NH+]2CCN(C/C=C\c3ccccc3)CC2)c(O)c(OC)c1 ZINC000096658658 519130084 /nfs/dbraw/zinc/13/00/84/519130084.db2.gz GGAMABSUEMKENI-XFFZJAGNSA-N 1 0 378.516 3.960 50 30 GHEARO CC[NH+](CC)CCN1C(=O)C(O)=C(C(=O)c2ccccc2)[C@H]1c1ccc(F)cc1 ZINC000005564219 520653772 /nfs/dbraw/zinc/65/37/72/520653772.db2.gz ZNVVRZUNMNJKBP-YDJIHCHBSA-N 1 0 396.462 3.589 50 30 GHEARO C[N@H+](Cc1ccccc1)[C@@H]1CCCN(Cc2ccc(C#CC(C)(C)O)cc2)C1 ZINC000019228789 523350904 /nfs/dbraw/zinc/35/09/04/523350904.db2.gz CZBGZCHWIXKJDJ-XMMPIXPASA-N 1 0 376.544 3.905 50 30 GHEARO Cc1ccc(C(=O)C2=C(O)C(=O)N(CC[NH+](C)C)[C@@H]2c2ccc(Cl)cc2)cc1 ZINC000102497323 525944923 /nfs/dbraw/zinc/94/49/23/525944923.db2.gz FXOWEBIYZDYCTR-LFVOPCPISA-N 1 0 398.890 3.632 50 30 GHEARO Cc1ccc(C(=O)C2=C(O)C(=O)N(CCC[NH+](C)C)[C@@H]2c2cccs2)cc1 ZINC000004312155 526022999 /nfs/dbraw/zinc/02/29/99/526022999.db2.gz NTORBLXJHPKBAW-GOSISDBHSA-N 1 0 384.501 3.587 50 30 GHEARO C=CCn1nc(C(=O)N2CCCCCC2)c2c1CC[C@H]([N@H+](C)Cc1ccco1)C2 ZINC000014749958 570245478 /nfs/dbraw/zinc/24/54/78/570245478.db2.gz HWVPCARGCCTDTH-SFHVURJKSA-N 1 0 396.535 3.668 50 30 GHEARO C=CC(C)(C)OC[C@@H](O)CN1CC[NH+](C(c2ccccc2)c2ccccc2)CC1 ZINC000022918127 570573275 /nfs/dbraw/zinc/57/32/75/570573275.db2.gz JFUZBCQUIYAEHA-QHCPKHFHSA-N 1 0 394.559 3.736 50 30 GHEARO Cc1cc(N2CCN(C(=O)CC3=C(c4ccccc4)CCC3=O)CC2)cc(C)[nH+]1 ZINC000825261459 864361499 /nfs/dbraw/zinc/36/14/99/864361499.db2.gz FIPBOUDGQDRZPE-UHFFFAOYSA-N 1 0 389.499 3.554 50 30 GHEARO C=CCSc1nnc([C@H]2CCC[N@H+](Cc3cc(Cl)ccc3O)C2)n1C ZINC000020534633 919645835 /nfs/dbraw/zinc/64/58/35/919645835.db2.gz FXIURDOSXFRCER-ZDUSSCGKSA-N 1 0 378.929 3.832 50 30 GHEARO C=C(C)COc1c(C[NH2+]Cc2cc3ccc(F)cc3[nH]c2=O)cccc1OC ZINC000055245202 518608926 /nfs/dbraw/zinc/60/89/26/518608926.db2.gz HVSFKGSXHMUYEI-UHFFFAOYSA-N 1 0 382.435 3.921 50 30 GHEARO CC[NH+](CC)CCCN1C(=O)C(O)=C(C(=O)c2ccc(C)o2)[C@H]1c1ccccc1 ZINC000004311468 520598561 /nfs/dbraw/zinc/59/85/61/520598561.db2.gz ITZASVSKGAYQPC-YDJIHCHBSA-N 1 0 396.487 3.742 50 30 GHEARO Cc1ccc(C(=O)C2=C(O)C(=O)N(CCC[NH+](C)C)[C@@H]2c2ccc(C)cc2)cc1 ZINC000005446277 525943263 /nfs/dbraw/zinc/94/32/63/525943263.db2.gz RMINPJJNSOXGHQ-JBCNATCCSA-N 1 0 392.499 3.677 50 30 GHEARO C=CCOc1ccccc1NC(=O)NC[C@@H](c1cccnc1)[NH+]1CCCCC1 ZINC000097568841 526951878 /nfs/dbraw/zinc/95/18/78/526951878.db2.gz VSHJHGZEMQCZKX-FQEVSTJZSA-N 1 0 380.492 3.995 50 30 GHEARO COc1cccc(CNC(=O)CC[C@H]2CCC[N@H+](CC#Cc3ccccc3)C2)c1 ZINC000011933567 570234655 /nfs/dbraw/zinc/23/46/55/570234655.db2.gz KRTKMINUDJVRFF-JOCHJYFZSA-N 1 0 390.527 3.855 50 30 GHEARO Cc1cccc(N2C(=O)C[n+]3ccccc3[C@H]2C(=O)Nc2ccccc2C)c1C ZINC000005006577 570394643 /nfs/dbraw/zinc/39/46/43/570394643.db2.gz WKIALGMXFRCYAG-QHCPKHFHSA-O 1 0 386.475 3.626 50 30 GHEARO OCC[N@H+](CC#CCC1(O)c2ccccc2-c2ccccc21)Cc1ccccc1 ZINC000061859453 570533409 /nfs/dbraw/zinc/53/34/09/570533409.db2.gz GILZKBZIHPOHNC-UHFFFAOYSA-N 1 0 383.491 3.791 50 30 GHEARO C=CCOC[C@H](O)C[N@H+](Cc1ccc2c(c1)OCO2)Cc1cc(C)ccc1C ZINC000036103944 570540978 /nfs/dbraw/zinc/54/09/78/570540978.db2.gz ACQBMMGIAUZXOE-OAQYLSRUSA-N 1 0 383.488 3.598 50 30 GHEARO Cc1cc(C(=O)C[N+]2(C)CCOCC2)c(C)n1-c1ccc(Br)cc1 ZINC000003362614 717095331 /nfs/dbraw/zinc/09/53/31/717095331.db2.gz SQDWDRJJXWTYAW-UHFFFAOYSA-N 1 0 392.317 3.516 50 30 GHEARO C=C1CCC[C@]2(C)C[C@H]3OC(=O)[C@H](C[N@H+](C)C[C@H](O)c4ccc(O)cc4)[C@H]3C[C@@H]12 ZINC000004073596 862755244 /nfs/dbraw/zinc/75/52/44/862755244.db2.gz OBTXHSTWEOYBKT-NEZQKAMOSA-N 1 0 399.531 3.672 50 30 biogenic GHEARO CCCN(CCC)c1ccc(C([NH2+]C(C)C)=c2ccc(=C(C#N)C#N)cc2)cc1 ZINC000002272784 856339267 /nfs/dbraw/zinc/33/92/67/856339267.db2.gz JUPLMAWRLTVUEB-UHFFFAOYSA-N 1 0 386.543 3.665 50 30 GHEARO Cc1cccc(-n2ncc(C(=O)Nc3ccc(CC#N)cc3)c2C2CC[NH2+]CC2)c1 ZINC000009227245 856981796 /nfs/dbraw/zinc/98/17/96/856981796.db2.gz STQBXEFLIGUGQC-UHFFFAOYSA-N 1 0 399.498 3.966 50 30 GHEARO O=C(C[n+]1ccc(Cc2ccccc2)cc1)Nc1ccc2c(c1)OC(F)(F)O2 ZINC000007745089 230858220 /nfs/dbraw/zinc/85/82/20/230858220.db2.gz IAAZBMJMGVLUHD-UHFFFAOYSA-O 1 0 383.374 3.525 50 30 GHEARO CC1(C)Cc2c(C#N)c(NC(=O)c3ccc4c(c3)OCO4)sc2C(C)(C)[NH2+]1 ZINC000009176050 209250732 /nfs/dbraw/zinc/25/07/32/209250732.db2.gz JQMZOJRNZHZENY-UHFFFAOYSA-N 1 0 383.473 3.760 50 30 GHEARO Cc1ccccc1C[C@@]1(CO)CCC[N@H+](Cc2ccc(C#CC(C)(C)O)cc2)C1 ZINC000012715557 209163460 /nfs/dbraw/zinc/16/34/60/209163460.db2.gz UOUHPWBPTRVDLO-SANMLTNESA-N 1 0 391.555 3.935 50 30 GHEARO CC(C)[C@@H]1C[N@H+](Cc2ccc(-c3ccccc3C#N)o2)C[C@H]1NC(=O)N(C)C ZINC000095504575 211254382 /nfs/dbraw/zinc/25/43/82/211254382.db2.gz HQOZRXZGEBWALA-VQTJNVASSA-N 1 0 380.492 3.546 50 30 GHEARO C=CC[N@H+](Cc1c(C)n(CC(N)=O)c2ccccc21)Cc1ccccc1OC ZINC000055060565 518777462 /nfs/dbraw/zinc/77/74/62/518777462.db2.gz YPTNDXKJAAHKEF-UHFFFAOYSA-N 1 0 377.488 3.632 50 30 GHEARO C=CC[N@@H+]1C[C@@H](C(=O)NCCc2ccc(OC)cc2)CC[C@H]1c1ccccc1 ZINC000037546670 518870139 /nfs/dbraw/zinc/87/01/39/518870139.db2.gz ZXBBCBLJKWHHFA-GMAHTHKFSA-N 1 0 378.516 3.993 50 30 GHEARO CCCCCCCCCCCCNC(=O)C[n+]1cccc(C(=O)N(C)C)c1 ZINC000100857743 520008992 /nfs/dbraw/zinc/00/89/92/520008992.db2.gz GWVDNWURIFPUIO-UHFFFAOYSA-O 1 0 376.565 3.713 50 30 GHEARO CC[NH+](CC)CCN1C(=O)C(O)=C(C(=O)c2ccccc2)[C@H]1c1ccc(F)cc1 ZINC000019808873 520661120 /nfs/dbraw/zinc/66/11/20/520661120.db2.gz JQUCROMRFPUCPX-HXUWFJFHSA-N 1 0 396.462 3.746 50 30 GHEARO CCOc1ccccc1NC(=O)C[n+]1cc(-c2ccc(F)cc2)n2c1CCC2 ZINC000016996175 521533072 /nfs/dbraw/zinc/53/30/72/521533072.db2.gz XKMWYKJGSDCILU-UHFFFAOYSA-O 1 0 380.443 3.565 50 30 GHEARO C[N@H+](CC#CCNC(=O)Nc1ccccc1C(F)(F)F)Cc1ccccc1 ZINC000090590659 522418014 /nfs/dbraw/zinc/41/80/14/522418014.db2.gz CMTXWJLCILEOOC-UHFFFAOYSA-N 1 0 375.394 3.962 50 30 GHEARO COc1ccc(C(=[NH2+])NOC(=O)c2c(C)onc2-c2ccccc2Cl)cc1 ZINC000004311645 523367831 /nfs/dbraw/zinc/36/78/31/523367831.db2.gz WVTAJHTYJJUMMO-UHFFFAOYSA-N 1 0 385.807 3.789 50 30 GHEARO Cc1ccccc1NC(=O)[C@H]1c2cccc[n+]2CC(=O)N1c1c(C)cccc1C ZINC000005006626 570394663 /nfs/dbraw/zinc/39/46/63/570394663.db2.gz KKXNATYOKWKLHB-HSZRJFAPSA-O 1 0 386.475 3.626 50 30 GHEARO Cc1ccc(C(=O)C2=C(O)C(=O)N(CCC[NH+](C)C)[C@H]2c2ccc(F)cc2)cc1 ZINC000006812952 570494900 /nfs/dbraw/zinc/49/49/00/570494900.db2.gz RSFZDEFNCMNIFX-FQEVSTJZSA-N 1 0 396.462 3.664 50 30 GHEARO N#CCc1ccc(NC(=O)COC(=O)c2ccc(C[NH+]3CCCCC3)s2)cc1 ZINC000072312519 570648546 /nfs/dbraw/zinc/64/85/46/570648546.db2.gz SWRCOYAFNNCOOT-UHFFFAOYSA-N 1 0 397.500 3.596 50 30 GHEARO C=C(Cl)Cn1c2cc(F)ccc2cc(C[N@H+](C)Cc2c(C)n[nH]c2C)c1=O ZINC000299772849 570652611 /nfs/dbraw/zinc/65/26/11/570652611.db2.gz AZDSUQAAVZXSOZ-UHFFFAOYSA-N 1 0 388.874 3.865 50 30 GHEARO C[NH+](C)CCN1C(=O)C(O)=C(C(=O)c2cc3ccccc3o2)[C@@H]1c1cccs1 ZINC000020150176 860499413 /nfs/dbraw/zinc/49/94/13/860499413.db2.gz SXRJDYCKWIFVSP-SFHVURJKSA-N 1 0 396.468 3.634 50 30 GHEARO CC(C)(O)C#Cc1ccc(C[NH2+][C@@H]2CCCc3c2cnn3-c2ccccn2)cc1 ZINC000012318004 212098833 /nfs/dbraw/zinc/09/88/33/212098833.db2.gz XNOJOKBJLOZXTH-OAQYLSRUSA-N 1 0 386.499 3.557 50 30 GHEARO N#Cc1ccc(OC[C@@H](O)C[NH+]2CCC(c3nc4ccccc4s3)CC2)cc1 ZINC000003378274 220638137 /nfs/dbraw/zinc/63/81/37/220638137.db2.gz AUUJALLAXDYMFA-SFHVURJKSA-N 1 0 393.512 3.787 50 30 GHEARO C[C@@H](Oc1ccc(C#N)cc1)C(=O)NCc1ccc(C[NH+]2CCCCC2)cc1 ZINC000014196615 221304070 /nfs/dbraw/zinc/30/40/70/221304070.db2.gz ONFVXBIGDIMCGD-GOSISDBHSA-N 1 0 377.488 3.628 50 30 GHEARO COc1ccc(CC(=O)ONC(=[NH2+])Cc2ccc(Cl)c(Cl)c2)cc1OC ZINC000005012965 523912537 /nfs/dbraw/zinc/91/25/37/523912537.db2.gz QAMNSTHBKZSCGC-UHFFFAOYSA-N 1 0 397.258 3.611 50 30 GHEARO COc1ccccc1CNC(=[NH2+])SCc1cc(Cl)cc2c1OCOC2 ZINC000007664882 524366793 /nfs/dbraw/zinc/36/67/93/524366793.db2.gz VJWYXYRACMVDLP-UHFFFAOYSA-N 1 0 378.881 3.963 50 30 GHEARO CSc1nc(C2CC2)cc(C(=O)NC[C@H](c2cccc(F)c2)[NH+](C)C)c1C#N ZINC000032729916 526213470 /nfs/dbraw/zinc/21/34/70/526213470.db2.gz WMAWNJIBWRJBRS-LJQANCHMSA-N 1 0 398.507 3.724 50 30 GHEARO CCCCCCCCSC[C@H](O)C[N@H+]1C[C@H]2C[C@H](Cn3c(=O)cccc32)C1 ZINC000263586779 528133263 /nfs/dbraw/zinc/13/32/63/528133263.db2.gz XVCNYYCPAKHFJJ-XUVXKRRUSA-N 1 0 392.609 3.722 50 30 biogenic GHEARO C=CCOc1ccccc1CN1CC[N@@H+](Cc2ccc(C)cc2)[C@H](CCO)C1 ZINC000104472517 570259372 /nfs/dbraw/zinc/25/93/72/570259372.db2.gz SGDWDRLXGWBWHR-HSZRJFAPSA-N 1 0 380.532 3.629 50 30 GHEARO C=C(C)COc1ccc(NC(=O)N2CCC([NH+]3CCSCC3)CC2)cc1 ZINC000299789559 570654377 /nfs/dbraw/zinc/65/43/77/570654377.db2.gz ZNUOWYFQDXPCGT-UHFFFAOYSA-N 1 0 375.538 3.687 50 30 GHEARO Cc1ccc(C)c(C(=O)C2=C(O)C(=O)N(CC[NH+](C)C)[C@@H]2c2cccs2)c1 ZINC000019131970 570847484 /nfs/dbraw/zinc/84/74/84/570847484.db2.gz BTBPXFDJWZFFJU-GOSISDBHSA-N 1 0 384.501 3.505 50 30 GHEARO CC(C)OC(=O)c1c(NC(=O)C[n+]2ccccc2Cl)sc2c1CCCC2 ZINC000003398182 570864408 /nfs/dbraw/zinc/86/44/08/570864408.db2.gz WKNCUJRAEHBUNI-UHFFFAOYSA-O 1 0 393.916 3.772 50 30 GHEARO C=CCOc1cc(Cl)c(C[N@@H+]2CCCC[C@@H]2CCNC(C)=O)cc1OC ZINC000952961227 904639908 /nfs/dbraw/zinc/63/99/08/904639908.db2.gz AJCQWOKSDJPVBV-QGZVFWFLSA-N 1 0 380.916 3.794 50 30 GHEARO CC1(C)Cc2c(C#N)c(NC(=O)CO/N=C/c3ccccc3)sc2C(C)(C)[NH2+]1 ZINC000001744463 212254792 /nfs/dbraw/zinc/25/47/92/212254792.db2.gz XFYFJEVUKXGZLE-FSJBWODESA-N 1 0 396.516 3.768 50 30 GHEARO COc1ccc(C(=O)C(C(=S)Nc2ccccc2)[n+]2cccc(CO)c2)cc1 ZINC000006397988 220932450 /nfs/dbraw/zinc/93/24/50/220932450.db2.gz VBOMICZYNCTMBV-UHFFFAOYSA-O 1 0 393.488 3.526 50 30 GHEARO CC[NH+](CC)CCN1C(=O)C(O)=C(C(=O)c2ccccc2)[C@@H]1c1ccccc1 ZINC000017730069 520660947 /nfs/dbraw/zinc/66/09/47/520660947.db2.gz HPVYRRYLMILQMD-FQEVSTJZSA-N 1 0 378.472 3.607 50 30 GHEARO C[NH+](C)CCCN1C(=O)C(O)=C(C(=O)c2ccccc2)[C@H]1c1ccc(Cl)cc1 ZINC000019883476 524054941 /nfs/dbraw/zinc/05/49/41/524054941.db2.gz PYVPESKBCMFLBU-LJQANCHMSA-N 1 0 398.890 3.870 50 30 GHEARO COc1ccc([C@@H]2C(C(C)=O)=C(C)[NH+]=C3Nc4ccccc4N32)c(OC)c1OC ZINC000015107079 525223288 /nfs/dbraw/zinc/22/32/88/525223288.db2.gz OYYSHYLCCHUBKF-LJQANCHMSA-N 1 0 393.443 3.918 50 30 GHEARO CC(N=Nc1cccc(Cl)c1)[C@@]1(C)N(O)C(C)(C)C(c2ccco2)[N+]1=O ZINC000005442862 570440079 /nfs/dbraw/zinc/44/00/79/570440079.db2.gz HXARHUDICHAQPE-BAOGCXAUSA-N 1 0 376.844 3.920 50 30 GHEARO C=C1CCC[C@]2(C)C[C@H]3OC(=O)[C@H](C[NH2+]Cc4ccc5c(c4)OCO5)[C@H]3C[C@@H]12 ZINC000004025893 570904045 /nfs/dbraw/zinc/90/40/45/570904045.db2.gz SGMJXGDUGJLFPJ-YAZLOMEPSA-N 1 0 383.488 3.819 50 30 biogenic GHEARO Cc1sc(NC(=O)CN(C)CCOc2ccc(Cl)cc2)c(C#N)c1C ZINC000096971467 570911600 /nfs/dbraw/zinc/91/16/00/570911600.db2.gz BRZSQMZRBOEYRK-UHFFFAOYSA-N 1 0 377.897 3.839 50 30 GHEARO CCOc1ccc(C(=O)N(CC[NH+](C)C)Cc2ccc(C#N)cc2)cc1OCC ZINC000047010960 570938279 /nfs/dbraw/zinc/93/82/79/570938279.db2.gz CUTLNNZXHMIKJY-UHFFFAOYSA-N 1 0 395.503 3.560 50 30 GHEARO N#Cc1cccc(C(=O)N2CCC[N@@H+](Cc3ccc(C(F)(F)F)cc3)CC2)c1 ZINC000040046960 856640237 /nfs/dbraw/zinc/64/02/37/856640237.db2.gz TYCDGDZIGGLYEW-UHFFFAOYSA-N 1 0 387.405 3.925 50 30 GHEARO CC[NH+](CC)CCN1C(=O)C(O)=C(C(=O)c2cccs2)[C@H]1c1ccc(C)cc1 ZINC000020171832 860506693 /nfs/dbraw/zinc/50/66/93/860506693.db2.gz MXOQBZXMDSUJSG-LJQANCHMSA-N 1 0 398.528 3.977 50 30 GHEARO CCc1cc(C#N)ccc1NC(=O)c1cccc(C[N@@H+]2CCC[C@@H](CO)C2)c1 ZINC000067907830 222166686 /nfs/dbraw/zinc/16/66/86/222166686.db2.gz ULRWVCWFHZZBGW-LJQANCHMSA-N 1 0 377.488 3.577 50 30 GHEARO Cc1cc(C)c(C#N)c(NCc2cc3n(n2)CCC[N@@H+](C2CCCCC2)C3)n1 ZINC000082166970 222312907 /nfs/dbraw/zinc/31/29/07/222312907.db2.gz HKTPSRRYNCUYDS-UHFFFAOYSA-N 1 0 378.524 3.917 50 30 GHEARO CCCCCCCC(=O)O[C@@H](COCc1ccccc1)C[N+]1(C)CCOCC1 ZINC000097949722 519965766 /nfs/dbraw/zinc/96/57/66/519965766.db2.gz JBZHCQJARUHLMJ-JOCHJYFZSA-N 1 0 392.560 3.952 50 30 GHEARO Cc1ccc(NC(=[NH2+])S[C@H]2CC(=O)N(c3cccc(Cl)c3)C2=O)cc1C ZINC000100041342 525967488 /nfs/dbraw/zinc/96/74/88/525967488.db2.gz MZWJWQZAXGVCMD-INIZCTEOSA-N 1 0 387.892 3.968 50 30 GHEARO O=C1c2ccccc2C(=O)C(NC2CC[NH+](Cc3ccccc3)CC2)=C1Cl ZINC000100933728 560052605 /nfs/dbraw/zinc/05/26/05/560052605.db2.gz ZQLPKRQGSUVDAY-UHFFFAOYSA-N 1 0 380.875 3.770 50 30 biogenic,in-vitro GHEARO CN(Cc1ccc(C#CCO)s1)[C@@H]1CCC[N@H+](CCCc2ccccc2)C1 ZINC000019635416 570282456 /nfs/dbraw/zinc/28/24/56/570282456.db2.gz KUOUITQZWORBSQ-OAQYLSRUSA-N 1 0 382.573 3.621 50 30 GHEARO O=C(C[N+]12CCC(CC1)[C@H](C(=O)c1cccs1)C2)c1ccc([N+](=O)[O-])cc1 ZINC000001840782 570437288 /nfs/dbraw/zinc/43/72/88/570437288.db2.gz BIXDZKBKRYCRRT-XKZIZAOGSA-N 1 0 385.465 3.579 50 30 biogenic GHEARO CC[NH+](CC)CCCN1C(=O)C(O)=C(C(=O)c2ccccc2)[C@@H]1c1ccccc1 ZINC000005488566 570613813 /nfs/dbraw/zinc/61/38/13/570613813.db2.gz HKMXKJBSRLFWSR-MRJHHRETSA-N 1 0 392.499 3.840 50 30 GHEARO N#Cc1cccc(C[N@H+]2CCC[C@@H](C(=O)Nc3ccc(Br)cn3)C2)c1 ZINC000047261969 570950642 /nfs/dbraw/zinc/95/06/42/570950642.db2.gz BYAQYOPQPMKAHM-MRXNPFEDSA-N 1 0 399.292 3.566 50 30 GHEARO C=CCN1CC2(CCC1=O)CC[NH+](Cc1c[nH]nc1-c1ccc(C)cc1)CC2 ZINC000091663542 570984661 /nfs/dbraw/zinc/98/46/61/570984661.db2.gz GIHHWOPEYXCAQV-UHFFFAOYSA-N 1 0 378.520 3.776 50 30 GHEARO C=CCn1nc(C(=O)N2CCCCCC2)c2c1CC[C@H]([NH2+]Cc1ccc(C)o1)C2 ZINC000014751983 839198144 /nfs/dbraw/zinc/19/81/44/839198144.db2.gz YFYGTQYDALANOL-SFHVURJKSA-N 1 0 396.535 3.634 50 30 GHEARO C=CCOc1cc(Cl)c(C[N@@H+]2CCC[C@@H](C(=O)N3CCCC3)C2)cc1OC ZINC000820491558 862010225 /nfs/dbraw/zinc/01/02/25/862010225.db2.gz OCIBWAWPCGKFSZ-MRXNPFEDSA-N 1 0 392.927 3.748 50 30 GHEARO Cc1nn(Cc2ccc(C)cc2)c(Cl)c1CN(CCC#N)CCC[NH+](C)C ZINC000095997175 860738594 /nfs/dbraw/zinc/73/85/94/860738594.db2.gz BUQNKOGRYXWYRT-UHFFFAOYSA-N 1 0 387.959 3.869 50 30 GHEARO C=CCn1nc(C(=O)N2CCCCC2)c2c1CC[C@@H]([N@H+](C)Cc1ccccc1)C2 ZINC000014537771 919332582 /nfs/dbraw/zinc/33/25/82/919332582.db2.gz KJDCABNRKUFSOH-HXUWFJFHSA-N 1 0 392.547 3.685 50 30 GHEARO C[C@@H]1CCc2sc(C(=O)N(CC[NH+](C)C)Cc3ccc(C#N)cc3)cc2C1 ZINC000058967207 222055599 /nfs/dbraw/zinc/05/55/99/222055599.db2.gz RJVLUIJFNMNHIW-MRXNPFEDSA-N 1 0 381.545 3.949 50 30 GHEARO C#Cc1ccc([C@@H]2C[C@H]3CN(Cc4ccc(OC)cc4)C(=O)[C@]34CCC[N@@H+]24)cc1 ZINC000012590795 518358525 /nfs/dbraw/zinc/35/85/25/518358525.db2.gz HDNLQJHQUJUFNO-RSEQLOHWSA-N 1 0 386.495 3.615 50 30 GHEARO C=CCN(CC=C)C(=O)c1sc2ncnc(NCC[NH+]3CCCCC3)c2c1C ZINC000014986341 518769332 /nfs/dbraw/zinc/76/93/32/518769332.db2.gz ADPQLHJBLMUMCD-UHFFFAOYSA-N 1 0 399.564 3.712 50 30 GHEARO C[NH+](C)CCN1C(=O)C(O)=C(C(=O)c2ccc(Cl)cc2)[C@H]1c1cccs1 ZINC000019582732 521756381 /nfs/dbraw/zinc/75/63/81/521756381.db2.gz ZSECYHVYHGTFEL-MRXNPFEDSA-N 1 0 390.892 3.541 50 30 GHEARO Cc1ccc([C@@H]2C(C(=O)c3cc(C)ccc3C)=C(O)C(=O)N2CCC[NH+](C)C)o1 ZINC000017862661 525791011 /nfs/dbraw/zinc/79/10/11/525791011.db2.gz CPJNYUICFVMMPT-HXUWFJFHSA-N 1 0 396.487 3.735 50 30 GHEARO C=CCn1nc(C(=O)N2CCCCC2)c2c1CC[C@H]([NH2+]Cc1cccc(C)c1)C2 ZINC000014744354 527390528 /nfs/dbraw/zinc/39/05/28/527390528.db2.gz VAUVFNHXQOGPOG-FQEVSTJZSA-N 1 0 392.547 3.651 50 30 GHEARO O=C(c1ccc([N+](=O)[O-])cc1)C(C(=S)NCc1ccccc1)[n+]1ccccc1 ZINC000012566388 527589684 /nfs/dbraw/zinc/58/96/84/527589684.db2.gz FSCMMYJQJIQYIR-UHFFFAOYSA-O 1 0 392.460 3.611 50 30 GHEARO CC[NH+](CC)CCCN1C(=O)C(O)=C(C(=O)c2ccccc2)[C@H]1c1ccc(C)o1 ZINC000020135740 570241988 /nfs/dbraw/zinc/24/19/88/570241988.db2.gz KRJBQGVPNOFTMJ-HXUWFJFHSA-N 1 0 396.487 3.898 50 30 GHEARO N#Cc1cccc(C[NH2+]Cc2ccc(N3CCOCC3)cc2C(F)(F)F)c1 ZINC000048745175 570254089 /nfs/dbraw/zinc/25/40/89/570254089.db2.gz RLYYHSUDCHVNLA-UHFFFAOYSA-N 1 0 375.394 3.703 50 30 GHEARO N#Cc1ccc(C[NH2+]Cc2ccc(N3CCOCC3)cc2C(F)(F)F)cc1 ZINC000048745163 570254214 /nfs/dbraw/zinc/25/42/14/570254214.db2.gz NFJHZKMMOKAOBY-UHFFFAOYSA-N 1 0 375.394 3.703 50 30 GHEARO OCC[N@@H+](CC#CC[C@](O)(c1ccccc1)C1CCCC1)CCc1ccccc1 ZINC000001817756 570436056 /nfs/dbraw/zinc/43/60/56/570436056.db2.gz CNQUSGVDECGRSM-SANMLTNESA-N 1 0 391.555 3.995 50 30 GHEARO C=C1CCC[C@]2(C)C[C@H]3OC(=O)[C@@H](C[N@H+]4CCC[C@H](C(=O)OCC)C4)[C@H]3C[C@@H]12 ZINC000105377655 570923229 /nfs/dbraw/zinc/92/32/29/570923229.db2.gz WPQMZZXIPRONLR-YWAVYKJCSA-N 1 0 389.536 3.576 50 30 biogenic GHEARO C=C(C)[C@@H]1CC=C(C[NH+]2CCC3(CC2)c2nc[nH]c2CCN3C(=O)C2CC2)CC1 ZINC000095523796 570996038 /nfs/dbraw/zinc/99/60/38/570996038.db2.gz CWQBVIAJNRWEGW-LJQANCHMSA-N 1 0 394.563 3.798 50 30 GHEARO C=CCn1nc(C(=O)N2CCCCC2)c2c1CC[C@H]([NH2+]Cc1ccc(C)cc1)C2 ZINC000014733409 212098884 /nfs/dbraw/zinc/09/88/84/212098884.db2.gz CVXJJSBFCHJFFY-FQEVSTJZSA-N 1 0 392.547 3.651 50 30 GHEARO C#Cc1ccc([C@@H]2C[C@H]3CN(C4Cc5ccccc5C4)C(=O)[C@]34CCC[N@@H+]24)cc1 ZINC000012314918 212096471 /nfs/dbraw/zinc/09/64/71/212096471.db2.gz YEFLLSJXELNSMP-GVUKDKGQSA-N 1 0 382.507 3.573 50 30 GHEARO CC(C)[C@H]([NH2+][C@@H](C)C(=O)Nc1ccc(C#N)cc1)c1ccc2c(c1)OCCO2 ZINC000011092926 221110953 /nfs/dbraw/zinc/11/09/53/221110953.db2.gz XERUHGKXFTXUJQ-BTYIYWSLSA-N 1 0 379.460 3.643 50 30 GHEARO COc1ccc(-c2c[n+](CC(=O)Nc3c(C)cc(C)cc3C)c3n2CCC3)cc1 ZINC000017249365 523082457 /nfs/dbraw/zinc/08/24/57/523082457.db2.gz MPJCKHFRLNWIHY-UHFFFAOYSA-O 1 0 390.507 3.961 50 30 GHEARO COc1ccc(CC(=O)Nc2sc3c(c2C#N)CC(C)(C)[NH2+]C3(C)C)cc1 ZINC000004662515 570811591 /nfs/dbraw/zinc/81/15/91/570811591.db2.gz MHWYTHCBCAVBEP-UHFFFAOYSA-N 1 0 383.517 3.969 50 30 GHEARO N#Cc1ccc(-c2nnc(CN(Cc3ccc(F)cc3)C3CCOCC3)o2)cc1 ZINC000252483278 570969135 /nfs/dbraw/zinc/96/91/35/570969135.db2.gz DYIGSZYACPBQKG-UHFFFAOYSA-N 1 0 392.434 3.929 50 30 GHEARO CC[NH+](CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(C)cc2)[C@@H]1c1ccco1 ZINC000020191676 571005090 /nfs/dbraw/zinc/00/50/90/571005090.db2.gz NBSPULMGFRTADR-IBGZPJMESA-N 1 0 382.460 3.508 50 30 GHEARO C[N@H+](CCOc1ccccc1C#N)C1C[C@H]2CC[C@@H](C1)N2C(=O)OC(C)(C)C ZINC000084199942 571008978 /nfs/dbraw/zinc/00/89/78/571008978.db2.gz QLRZUVGPWJWZRP-DFNIBXOVSA-N 1 0 385.508 3.799 50 30 GHEARO CN(CCC[NH+]1CCCCCC1)C(=O)c1ccc(-c2cccc(C#N)n2)cc1 ZINC000426623244 851013013 /nfs/dbraw/zinc/01/30/13/851013013.db2.gz OVPAQHYRLRFIJX-UHFFFAOYSA-N 1 0 376.504 3.958 50 30 GHEARO CC(C)(O)C#Cc1ccc(C(=O)NC[C@H](c2ccccc2)[NH+]2CCCCCC2)o1 ZINC000828166396 865218882 /nfs/dbraw/zinc/21/88/82/865218882.db2.gz FTUAISGVCSZSDE-OAQYLSRUSA-N 1 0 394.515 3.749 50 30 GHEARO COCCO[C@H]1C[N@H+](C2CCN(Cc3ccccc3C#N)CC2)C12CCCCC2 ZINC000575317298 865991138 /nfs/dbraw/zinc/99/11/38/865991138.db2.gz JIMVSXNUHLWNGX-QHCPKHFHSA-N 1 0 397.563 3.573 50 30 GHEARO OCC#Cc1ccc(C[N@@H+]2CC[C@@]3(C2)CCCN(Cc2ccc(F)cc2)C3)s1 ZINC000020203106 212105499 /nfs/dbraw/zinc/10/54/99/212105499.db2.gz MXYGCKDNXIBMTQ-QHCPKHFHSA-N 1 0 398.547 3.719 50 30 GHEARO N#Cc1ccc(N2CCC([NH2+]Cc3cccc(C(F)(F)F)c3F)CC2)nc1 ZINC000095519627 136181085 /nfs/dbraw/zinc/18/10/85/136181085.db2.gz ZOBYMRPCUSWMMZ-UHFFFAOYSA-N 1 0 378.373 3.870 50 30 GHEARO N#Cc1cccc(C2CC[NH+](Cc3cn(CCC(N)=O)c4ccccc34)CC2)c1 ZINC000055182795 222016701 /nfs/dbraw/zinc/01/67/01/222016701.db2.gz PQOVVNFXEXAVHB-UHFFFAOYSA-N 1 0 386.499 3.768 50 30 GHEARO C=C(C)C(=O)NCCCCCCCCCCC(=O)NCC[NH+]1CCCCC1 ZINC000005830903 518587030 /nfs/dbraw/zinc/58/70/30/518587030.db2.gz SHBKTKBKCIXBQT-UHFFFAOYSA-N 1 0 379.589 3.792 50 30 GHEARO CC[NH+](CC)CCN1C(=O)C(O)=C(C(=O)c2cccs2)[C@@H]1c1ccc(C)cc1 ZINC000006785292 520652961 /nfs/dbraw/zinc/65/29/61/520652961.db2.gz NKQQZEZZBUQPIN-WOOAAIBNSA-N 1 0 398.528 3.820 50 30 GHEARO COc1ccc(-c2c[n+](CC(=O)Nc3cc(Cl)ccc3C)c3n2CCC3)cc1 ZINC000013787085 523080790 /nfs/dbraw/zinc/08/07/90/523080790.db2.gz QKBDZUMARINYJL-UHFFFAOYSA-O 1 0 396.898 3.998 50 30 GHEARO Cc1ccc([C@H]2C(C(=O)c3cccs3)=C(O)C(=O)N2CCC[NH+](C)C)cc1 ZINC000019882840 525984252 /nfs/dbraw/zinc/98/42/52/525984252.db2.gz ZHBVCQGHXASITQ-SFHVURJKSA-N 1 0 384.501 3.587 50 30 GHEARO COc1cccc(CNC(=O)CC[C@@H]2CCC[N@H+](CC#Cc3ccccc3)C2)c1 ZINC000011933566 570234621 /nfs/dbraw/zinc/23/46/21/570234621.db2.gz KRTKMINUDJVRFF-QFIPXVFZSA-N 1 0 390.527 3.855 50 30 GHEARO N#Cc1ccc(C[NH+]2CCC3(C[C@H]3c3nnc4n3CCCCC4)CC2)c(F)c1 ZINC000071890607 570275894 /nfs/dbraw/zinc/27/58/94/570275894.db2.gz FCXZVWVYJZXCHA-SFHVURJKSA-N 1 0 379.483 3.785 50 30 GHEARO C[NH+](C)[C@@H](CNc1oc(-c2ccc(Br)o2)nc1C#N)c1ccco1 ZINC000027988554 861208146 /nfs/dbraw/zinc/20/81/46/861208146.db2.gz OEUAPDDXQUKUCF-NSHDSACASA-N 1 0 391.225 3.877 50 30 GHEARO C=CCc1cc(C[NH+]2CCC(O)(c3cccnc3)CC2)cc(OCC)c1OC ZINC000823358206 863051534 /nfs/dbraw/zinc/05/15/34/863051534.db2.gz FCTFWAFLVACRNR-UHFFFAOYSA-N 1 0 382.504 3.701 50 30 GHEARO C[C@]12CCC[C@]3(CO3)[C@H]1C[C@H]1[C@@H](C2)OC(=O)[C@@H]1C[N@@H+]1CCc2ccccc2C1 ZINC000004028451 913081421 /nfs/dbraw/zinc/08/14/21/913081421.db2.gz QRQMVOJVQOCKSG-MUWCXKAGSA-N 1 0 381.516 3.572 50 30 biogenic GHEARO COc1cccc(C[N@H+](C)CCC(=O)Nc2sc3c(c2C#N)CCCC3)c1 ZINC000011184545 221112325 /nfs/dbraw/zinc/11/23/25/221112325.db2.gz HLQUINMXLCQQJJ-UHFFFAOYSA-N 1 0 383.517 3.968 50 30 GHEARO C=C(C)C[N@@H+](CC)Cc1ccc(C(=O)NCC2C3CC4CC(C3)CC2C4)c(=O)[nH]1 ZINC000014995581 518599901 /nfs/dbraw/zinc/59/99/01/518599901.db2.gz RJKORZYNKZZOPA-UHFFFAOYSA-N 1 0 397.563 3.575 50 30 GHEARO CC[NH+](CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(C)cc2)[C@H]1c1ccccc1 ZINC000019794452 520657401 /nfs/dbraw/zinc/65/74/01/520657401.db2.gz ACTLPFXHNDIRFW-OAQYLSRUSA-N 1 0 392.499 3.915 50 30 GHEARO CSc1nc(C2CC2)cc(C(=O)NC[C@@H](c2cccc(F)c2)[NH+](C)C)c1C#N ZINC000032729918 526212719 /nfs/dbraw/zinc/21/27/19/526212719.db2.gz WMAWNJIBWRJBRS-IBGZPJMESA-N 1 0 398.507 3.724 50 30 GHEARO CCOc1cc(C(=O)ONC(=N)c2cccc(C)c2)cc(OCC)c1OCC ZINC000004905819 570498532 /nfs/dbraw/zinc/49/85/32/570498532.db2.gz QSFNZSZCWPBKLT-UHFFFAOYSA-N 1 0 386.448 3.668 50 30 GHEARO CC(C)c1ccc([C@H]2C(C(=O)c3cccs3)=C(O)C(=O)N2CC[NH+](C)C)cc1 ZINC000006782336 570589663 /nfs/dbraw/zinc/58/96/63/570589663.db2.gz VDGDTVXCBXCMDP-WOOAAIBNSA-N 1 0 398.528 3.855 50 30 GHEARO C=CCN1CC2(CCC1=O)CC[NH+](Cc1cnc(-c3ccccc3)nc1)CC2 ZINC000091595671 570983971 /nfs/dbraw/zinc/98/39/71/570983971.db2.gz JQCTWLMSDHZAGA-UHFFFAOYSA-N 1 0 376.504 3.534 50 30 GHEARO N#Cc1cccc(C[NH+]2CCC3(CC2)C[C@@H](Cc2nc(C4CC4)no2)CCO3)c1 ZINC000257193723 838976421 /nfs/dbraw/zinc/97/64/21/838976421.db2.gz RZKBGTOUMHWDRZ-QGZVFWFLSA-N 1 0 392.503 3.823 50 30 GHEARO Cc1c[nH+]c(C2CCOCC2)n1CC1CCN(C(=O)c2ccc(C#N)cc2)CC1 ZINC000575550897 866191243 /nfs/dbraw/zinc/19/12/43/866191243.db2.gz YSGZRXJWTMPXRY-UHFFFAOYSA-N 1 0 392.503 3.510 50 30 GHEARO C#CCN1C(=O)S/C(=C/c2cc(C)n(-c3ccc(N(C)C)cc3)c2C)C1=O ZINC000001143335 212099212 /nfs/dbraw/zinc/09/92/12/212099212.db2.gz PXTWEGOJFYWLJO-CPNJWEJPSA-N 1 0 379.485 3.830 50 30 GHEARO CC(C)(O)C#Cc1cccc(C(=O)N[C@@H]2CCC[N@H+](CC3CCCCC3)C2)c1 ZINC000012756686 212098517 /nfs/dbraw/zinc/09/85/17/212098517.db2.gz YDIBGUYDVCSQEN-JOCHJYFZSA-N 1 0 382.548 3.584 50 30 GHEARO Cc1ccccc1C[C@]1(CO)CCC[N@H+](Cc2ccc(C#CC(C)(C)O)cc2)C1 ZINC000012715560 212098381 /nfs/dbraw/zinc/09/83/81/212098381.db2.gz UOUHPWBPTRVDLO-AREMUKBSSA-N 1 0 391.555 3.935 50 30 GHEARO COc1ccc(Nc2nc(NCC[NH+](C)C)c3c(c2C#N)CC(C)(C)OC3)cc1 ZINC000008992286 221067743 /nfs/dbraw/zinc/06/77/43/221067743.db2.gz JQGUSIUQLKPFAG-UHFFFAOYSA-N 1 0 395.507 3.530 50 30 GHEARO N#Cc1cccc(-c2nc(-c3ccc4c(c3)nnn4CC[NH+]3CCCCC3)no2)c1 ZINC000065255017 222117410 /nfs/dbraw/zinc/11/74/10/222117410.db2.gz ILVGHZWGJXOASD-UHFFFAOYSA-N 1 0 399.458 3.506 50 30 GHEARO COc1cc(C(=O)ONC(=[NH2+])Cc2cccc3ccccc32)cc(OC)c1OC ZINC000004802591 522169501 /nfs/dbraw/zinc/16/95/01/522169501.db2.gz ADZFTCMTEDATTQ-UHFFFAOYSA-N 1 0 394.427 3.537 50 30 GHEARO COc1ccc(C(=O)ONC(=[NH2+])Cc2ccc(Cl)c(Cl)c2)cc1OC ZINC000004978094 523767704 /nfs/dbraw/zinc/76/77/04/523767704.db2.gz UAVZHNLWRFYHRJ-UHFFFAOYSA-N 1 0 383.231 3.682 50 30 GHEARO OCC[N@H+](CC#CCC(O)(c1ccccc1)c1ccccc1)Cc1ccccc1 ZINC000055470065 527547956 /nfs/dbraw/zinc/54/79/56/527547956.db2.gz DVSUTGOTFRQZRE-UHFFFAOYSA-N 1 0 385.507 3.811 50 30 GHEARO Cc1c([C@@H](C)[NH2+]Cc2ccc(C#CCCO)cc2)cnn1-c1cccc(F)c1 ZINC000012195259 570235348 /nfs/dbraw/zinc/23/53/48/570235348.db2.gz QCJVTWHWDBYBRX-QGZVFWFLSA-N 1 0 377.463 3.905 50 30 GHEARO C=CCOc1ccccc1CN1CC[N@@H+](Cc2ccc(C)cc2)[C@@H](CCO)C1 ZINC000023359423 570300251 /nfs/dbraw/zinc/30/02/51/570300251.db2.gz SGDWDRLXGWBWHR-QHCPKHFHSA-N 1 0 380.532 3.629 50 30 GHEARO COc1ccc2cc([C@H](C[NH3+])OC(=O)C[C@H]3O[C@H]3c3ccccc3)ccc2c1 ZINC000043328788 570321440 /nfs/dbraw/zinc/32/14/40/570321440.db2.gz LSYNRDCDOCFTBV-GIWBLDEGSA-N 1 0 377.440 3.922 50 30 GHEARO C=CCc1ccc(OCC(=O)N2CCC[C@H]([NH+]3[C@H](C)CC[C@H]3C)C2)c(OC)c1 ZINC000241121892 570431232 /nfs/dbraw/zinc/43/12/32/570431232.db2.gz JEPBPCIQSFCMSC-GGPKGHCWSA-N 1 0 386.536 3.666 50 30 GHEARO COc1ccc(/C(C)=N/OC(=O)c2ccc([N+](=O)[O-])cc2)cc1C[NH+]1CCCC1 ZINC000012339737 570645141 /nfs/dbraw/zinc/64/51/41/570645141.db2.gz AJLBMOHRWZUQIT-PXLXIMEGSA-N 1 0 397.431 3.780 50 30 GHEARO COc1ccc(-c2nc(C#N)c(NC[C@@H](c3ccc(OC)cc3)[NH+](C)C)o2)cc1 ZINC000027793547 900347686 /nfs/dbraw/zinc/34/76/86/900347686.db2.gz IJFQXSKWBPNCFA-FQEVSTJZSA-N 1 0 392.459 3.945 50 30 GHEARO CC[NH+](CC)CCCN1C(=Nc2cccnc2)SC[C@]1(O)c1cccs1 ZINC000006318281 916806525 /nfs/dbraw/zinc/80/65/25/916806525.db2.gz HBWXFBXADFVPKX-IBGZPJMESA-N 1 0 390.578 3.757 50 30 GHEARO C=CCn1nc(C(=O)N2CCCCC2)c2c1CC[C@@H]([NH2+]Cc1ccccc1C)C2 ZINC000014755179 919341177 /nfs/dbraw/zinc/34/11/77/919341177.db2.gz LLDVEPDAVUZDDD-HXUWFJFHSA-N 1 0 392.547 3.651 50 30 GHEARO COc1ccc(CC[NH+]2CCN(c3ccc(C#N)c(C(F)(F)F)c3)CC2)cc1 ZINC000089442286 136175450 /nfs/dbraw/zinc/17/54/50/136175450.db2.gz YESJOYIHXRMQBW-UHFFFAOYSA-N 1 0 389.421 3.950 50 30 GHEARO C[N@H+](CCOc1ccccc1C#N)[C@@H]1c2cc(Cl)cc(Cl)c2C[C@@H]1O ZINC000095954495 222364574 /nfs/dbraw/zinc/36/45/74/222364574.db2.gz JCOGFZTXCVNGBR-PKOBYXMFSA-N 1 0 377.271 3.834 50 30 GHEARO COc1ccc(F)c(C[N@@H+]2CCC[C@]3(CCN(c4cc(C#N)ccn4)C3)C2)c1 ZINC000426615060 533903040 /nfs/dbraw/zinc/90/30/40/533903040.db2.gz GFZHAPSRBNWDRP-QFIPXVFZSA-N 1 0 380.467 3.593 50 30 GHEARO C#CCOC[C@@H](O)C[N@H+](Cc1cccn1Cc1ccc(F)cc1)[C@H](C)C(C)C ZINC000035840567 518305867 /nfs/dbraw/zinc/30/58/67/518305867.db2.gz CZVPUEKEXVFVJS-XXBNENTESA-N 1 0 386.511 3.533 50 30 GHEARO C=CCNC(=O)c1cccc(C[NH+]2CCC(C(C)=O)(c3ccccc3)CC2)c1 ZINC000034684978 518938533 /nfs/dbraw/zinc/93/85/33/518938533.db2.gz KQSQFENQWGUUCC-UHFFFAOYSA-N 1 0 376.500 3.725 50 30 GHEARO CC[NH+](CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(C)cc2)[C@H]1c1ccc(C)o1 ZINC000020281363 520656542 /nfs/dbraw/zinc/65/65/42/520656542.db2.gz RIIFCLHEMWCANI-HXUWFJFHSA-N 1 0 396.487 3.817 50 30 GHEARO CCOc1ccc(-c2c[n+](CC(=O)Nc3ccc(C)cc3)c3n2CCC3)cc1 ZINC000028047835 520805217 /nfs/dbraw/zinc/80/52/17/520805217.db2.gz LTHVQOQHAODYMA-UHFFFAOYSA-O 1 0 376.480 3.735 50 30 GHEARO CCOc1cccc(N2CC[NH+](CCCCNC3=CC(=O)CC(C)(C)C3)CC2)c1 ZINC000033641053 521384512 /nfs/dbraw/zinc/38/45/12/521384512.db2.gz CBLMDPUGHGWHDY-UHFFFAOYSA-N 1 0 399.579 3.850 50 30 GHEARO Cc1ccc(NCc2nn(CC(=O)c3ccccc3)c3[n+]2CCCCC3)cc1 ZINC000027028857 525288053 /nfs/dbraw/zinc/28/80/53/525288053.db2.gz XLZLZGALPIXZAZ-UHFFFAOYSA-N 1 0 375.496 3.700 50 30 GHEARO C=C(C)CN1C(=O)N[C@](CC)(C2CC[NH+](C[C@H](C)c3ccccc3)CC2)C1=O ZINC000011966953 526577584 /nfs/dbraw/zinc/57/75/84/526577584.db2.gz FCVHECJQEWSRPM-FDDCHVKYSA-N 1 0 383.536 3.779 50 30 GHEARO NC(=[NH2+])NN=Cc1c(OCc2ccc(Br)cc2)ccc2ccccc21 ZINC000033362261 526817816 /nfs/dbraw/zinc/81/78/16/526817816.db2.gz CQMJNEARCZZQGM-KSEXSDGBSA-N 1 0 397.276 3.998 50 30 GHEARO CC[NH+](CC)CCCN1C(=O)C(O)=C(C(=O)c2ccccc2)[C@H]1c1ccccc1 ZINC000020188617 570246477 /nfs/dbraw/zinc/24/64/77/570246477.db2.gz QEVQEMAPMJNXQT-OAQYLSRUSA-N 1 0 392.499 3.997 50 30 GHEARO C[NH+](C)CCCN1C(=O)C(O)=C(C(=O)c2ccc(Cl)cc2)[C@H]1c1ccccc1 ZINC000005576768 570659372 /nfs/dbraw/zinc/65/93/72/570659372.db2.gz TWDRJPSIGWDSKC-LFVOPCPISA-N 1 0 398.890 3.713 50 30 GHEARO Cc1ccc([C@@H]2C(C(=O)c3ccc(F)cc3)=C(O)C(=O)N2CCC[NH+](C)C)cc1 ZINC000019209001 570960079 /nfs/dbraw/zinc/96/00/79/570960079.db2.gz RGVWNEAJUQIXCZ-HXUWFJFHSA-N 1 0 396.462 3.664 50 30 GHEARO CN(C)c1ccc([N+](=O)CC(=O)c2ccc(-n3nncc3C(C)(C)C)cc2)cc1 ZINC000252467427 570961471 /nfs/dbraw/zinc/96/14/71/570961471.db2.gz KCMBYIXAFYNYKT-UHFFFAOYSA-N 1 0 391.475 3.726 50 30 GHEARO OCC#Cc1csc(C[N@@H+]2CCC[C@@H](c3nc(-c4ccccc4)no3)C2)c1 ZINC000828644663 865329753 /nfs/dbraw/zinc/32/97/53/865329753.db2.gz UPMQWQTYTORJNR-GOSISDBHSA-N 1 0 379.485 3.522 50 30 GHEARO C=C(C)C[N@@H+](CC)[C@@H]1CCc2c(c(C(=O)N(C)Cc3ccoc3)nn2CC)C1 ZINC000014532643 919333206 /nfs/dbraw/zinc/33/32/06/919333206.db2.gz WWNWHEZRQLSKMO-GOSISDBHSA-N 1 0 384.524 3.524 50 30 GHEARO C=CCn1nc(C(=O)N2CCCCC2)c2c1CC[C@H]([N@H+](C)Cc1ccccc1)C2 ZINC000014537772 212098644 /nfs/dbraw/zinc/09/86/44/212098644.db2.gz KJDCABNRKUFSOH-FQEVSTJZSA-N 1 0 392.547 3.685 50 30 GHEARO C[C@H](CCc1ccco1)[NH2+]C[C@@H]1C(=O)O[C@@H]2C[C@@]3(C)CCC[C@@]4(CO4)[C@@H]3C[C@H]12 ZINC000012866424 221240436 /nfs/dbraw/zinc/24/04/36/221240436.db2.gz SSCYZNWHTIRQSX-DGBUMKMOSA-N 1 0 387.520 3.717 50 30 biogenic GHEARO CCN(CC1CC[NH+](CCc2ccccc2C)CC1)C(=O)c1cc(C#N)cn1C ZINC000095531544 222353946 /nfs/dbraw/zinc/35/39/46/222353946.db2.gz CCJRFPUFBINOPF-UHFFFAOYSA-N 1 0 392.547 3.622 50 30 GHEARO CC(C)c1ccc([C@@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2CC[NH+](C)C)cc1 ZINC000019880458 519839443 /nfs/dbraw/zinc/83/94/43/519839443.db2.gz ZXLASMGAMDNLNY-OAQYLSRUSA-N 1 0 392.499 3.950 50 30 GHEARO Cc1ccc(C)c(C(=O)C2=C(O)C(=O)N(CCC[NH+](C)C)[C@H]2c2ccccc2)c1 ZINC000018043575 526257922 /nfs/dbraw/zinc/25/79/22/526257922.db2.gz AVMXACKOOQMPBZ-NRFANRHFSA-N 1 0 392.499 3.833 50 30 GHEARO C=CCOc1ccccc1[C@@H]1C[C@H]2CN(Cc3cccnc3)C(=O)[C@]23CCC[N@H+]13 ZINC000011938314 570234331 /nfs/dbraw/zinc/23/43/31/570234331.db2.gz KJAXNWHOMBCLLB-PTLVVNQVSA-N 1 0 389.499 3.584 50 30 GHEARO CC[NH+](CC)CCCN1C(=O)C(O)=C(C(=O)c2ccccc2)[C@@H]1c1ccco1 ZINC000020171476 570246123 /nfs/dbraw/zinc/24/61/23/570246123.db2.gz OHHLABFHBHNFQG-IBGZPJMESA-N 1 0 382.460 3.590 50 30 GHEARO C=C(C)Cn1nc(C)c(CCC(=O)N(C)C[C@H]2CCC[N@@H+]3CCCC[C@H]23)c1C ZINC000299754375 861291305 /nfs/dbraw/zinc/29/13/05/861291305.db2.gz FCSPNRIJBMXIIB-IFMALSPDSA-N 1 0 386.584 3.732 50 30 biogenic GHEARO C=CCn1cc(C[N@@H+]2CC[C@]3(C2)CCCN(CC2CCCCC2)C3=O)c(C)n1 ZINC000012315271 212096023 /nfs/dbraw/zinc/09/60/23/212096023.db2.gz YJBIJLFLCUSKSX-QHCPKHFHSA-N 1 0 384.568 3.772 50 30 GHEARO CC[C@H](CNC(=O)N1CCC[N@H+](Cc2ccc(C#N)cc2)CC1)c1ccccc1 ZINC000009513889 221082814 /nfs/dbraw/zinc/08/28/14/221082814.db2.gz ZWIDDFIUNBUGQT-JOCHJYFZSA-N 1 0 390.531 3.969 50 30 GHEARO CCOc1ccc(NC(=O)N(C)[C@@H]2CC[N@H+](Cc3ccccc3)C2)cc1C#N ZINC000096150856 222390956 /nfs/dbraw/zinc/39/09/56/222390956.db2.gz HIWTVFKPNKOUOI-HXUWFJFHSA-N 1 0 378.476 3.695 50 30 GHEARO C#CCN(CC(=O)NCCc1ccc(OC(F)F)cc1)[C@@H]1CCc2ccccc21 ZINC000032935648 518256046 /nfs/dbraw/zinc/25/60/46/518256046.db2.gz UTUYSILQVVKVPX-OAQYLSRUSA-N 1 0 398.453 3.569 50 30 GHEARO C=CCn1cnc2c1cc(-c1ccc(CN3CC[NH+](C)CC3)cn1)cc2Cl ZINC000097492565 519283976 /nfs/dbraw/zinc/28/39/76/519283976.db2.gz DFKLJXIKTYUHAQ-UHFFFAOYSA-N 1 0 381.911 3.685 50 30 GHEARO CCOc1ccc(NC(=O)C[n+]2cc(-c3ccc(C)cc3)n3c2CCC3)cc1 ZINC000017015425 521072755 /nfs/dbraw/zinc/07/27/55/521072755.db2.gz DGCAWBTVPLWZIE-UHFFFAOYSA-O 1 0 376.480 3.735 50 30 GHEARO Cc1ccc(C(=O)C2=C(O)C(=O)N(CCC[NH+](C)C)[C@@H]2c2ccccc2)cc1 ZINC000017137875 526020910 /nfs/dbraw/zinc/02/09/10/526020910.db2.gz ICRMOAWHNBFFLD-HXUWFJFHSA-N 1 0 378.472 3.525 50 30 GHEARO C=C(C)CN(CC)C(=O)[C@@H]1CCC[N@@H+](C2CCN(Cc3ccccc3)CC2)C1 ZINC000015064103 570246802 /nfs/dbraw/zinc/24/68/02/570246802.db2.gz XJSXDYGFPWHAGI-JOCHJYFZSA-N 1 0 383.580 3.788 50 30 GHEARO COc1ccc([C@H](C[NH2+]Cc2ccc(N(C)CCC#N)cc2)N2CCCC2)cc1 ZINC000022923957 570336281 /nfs/dbraw/zinc/33/62/81/570336281.db2.gz ZJXAPIRNPXRFOA-DEOSSOPVSA-N 1 0 392.547 3.972 50 30 GHEARO O=C(C[n+]1ccc(Cc2ccccc2)cc1)Nc1ccc([N+](=O)[O-])cc1Cl ZINC000004893552 570358091 /nfs/dbraw/zinc/35/80/91/570358091.db2.gz QHLZKSDHCIBAEQ-UHFFFAOYSA-O 1 0 382.827 3.765 50 30 GHEARO C=C(C)COc1cc(C[NH2+]Cc2ccc(N3CCO[C@H](C)C3)nc2)ccc1OC ZINC000057963756 570375494 /nfs/dbraw/zinc/37/54/94/570375494.db2.gz GXVJQVBIUBQZOD-GOSISDBHSA-N 1 0 397.519 3.560 50 30 GHEARO Cc1ccc(C(=[NH2+])NOC(=O)COc2ccc(Br)cc2Cl)cc1 ZINC000004689890 570393618 /nfs/dbraw/zinc/39/36/18/570393618.db2.gz SWSYXGYBHIHGJJ-UHFFFAOYSA-N 1 0 397.656 3.653 50 30 GHEARO C=C1CCC[C@]2(C)C[C@H]3OC(=O)[C@H](C[N@H+](C)C[C@@H](O)c4cccc(O)c4)[C@H]3C[C@@H]12 ZINC000004026042 570903891 /nfs/dbraw/zinc/90/38/91/570903891.db2.gz VUCLZXQOYVRHRE-YPFPNKMGSA-N 1 0 399.531 3.672 50 30 biogenic GHEARO N#Cc1sc2nc3ccccc3n2c1[NH+]=CN1CCN(c2ccccc2)CC1 ZINC000252619127 571022164 /nfs/dbraw/zinc/02/21/64/571022164.db2.gz LMXGEROTLMMFAA-UHFFFAOYSA-N 1 0 386.484 3.903 50 30 GHEARO Cc1c(C)n(C[C@@H]2CCCO2)c(NC(=O)C[N@@H+]2CC[C@@H]3CCCC[C@@H]3C2)c1C#N ZINC000009386301 857174321 /nfs/dbraw/zinc/17/43/21/857174321.db2.gz VYHNSEOHRIBXOP-ZCNNSNEGSA-N 1 0 398.551 3.606 50 30 GHEARO OCC#Cc1csc(CN2CC[C@]3(C2)CCC[N@H+](CCc2ccccc2)C3)c1 ZINC000011842637 857588948 /nfs/dbraw/zinc/58/89/48/857588948.db2.gz LAJMKEIEYIBNKQ-XMMPIXPASA-N 1 0 394.584 3.623 50 30 GHEARO COCCO[C@H]1C[N@H+](C2CCN(Cc3ccc(C#N)cc3)CC2)C12CCCCC2 ZINC000581802004 870001724 /nfs/dbraw/zinc/00/17/24/870001724.db2.gz CIRQFXLXSYDOEZ-QHCPKHFHSA-N 1 0 397.563 3.573 50 30 GHEARO C=C1CCC[C@]2(C)C[C@H]3OC(=O)[C@@H](C[NH2+]Cc4ccc5c(c4)OCO5)[C@H]3C[C@@H]12 ZINC000012655937 883587662 /nfs/dbraw/zinc/58/76/62/883587662.db2.gz SGMJXGDUGJLFPJ-KCTCKKLASA-N 1 0 383.488 3.819 50 30 biogenic GHEARO CC(C)[C@@H]([NH2+]CC(=O)Nc1sccc1C#N)c1ccc2c(c1)OCCCO2 ZINC000057383298 222032252 /nfs/dbraw/zinc/03/22/52/222032252.db2.gz GNQGMECXKNOAEN-LJQANCHMSA-N 1 0 385.489 3.706 50 30 GHEARO CN(Cc1cccc(C#N)c1)C(=O)NC[C@H]1CCC[N@H+](Cc2ccccc2)C1 ZINC000058265005 222046733 /nfs/dbraw/zinc/04/67/33/222046733.db2.gz XRVJOQDMGKSSFM-JOCHJYFZSA-N 1 0 376.504 3.612 50 30 GHEARO CC(=O)c1ccc(NC(=O)C[n+]2cc(-c3ccc(Cl)cc3)n3c2CCC3)cc1 ZINC000013787158 518363363 /nfs/dbraw/zinc/36/33/63/518363363.db2.gz RNVXMQQFDFNGJL-UHFFFAOYSA-O 1 0 394.882 3.884 50 30 GHEARO Cc1noc(C)c1C[N@H+](C)CCC(=O)N[C@@H](C#N)c1cccc(Cl)c1Cl ZINC000095456882 526499755 /nfs/dbraw/zinc/49/97/55/526499755.db2.gz PRKAWHVELLLFLP-INIZCTEOSA-N 1 0 395.290 3.801 50 30 GHEARO OCC[N@H+](CC#CC[C@@](O)(c1ccccc1)C1CCCC1)Cc1ccccc1 ZINC000067191232 527548273 /nfs/dbraw/zinc/54/82/73/527548273.db2.gz IGMDWLAMTIDLGJ-RUZDIDTESA-N 1 0 377.528 3.952 50 30 GHEARO C[C@H](Oc1ccccc1C#N)C(=O)NCc1ccccc1C[N@@H+]1CCC[C@H](C)C1 ZINC000105637152 570931105 /nfs/dbraw/zinc/93/11/05/570931105.db2.gz RECVXAWEOQRRLQ-OALUTQOASA-N 1 0 391.515 3.874 50 30 GHEARO C[NH+](C)CCN1C(=O)C(O)=C(C(=O)c2cc3ccccc3o2)[C@@H]1c1ccccc1 ZINC000020150133 860499426 /nfs/dbraw/zinc/49/94/26/860499426.db2.gz RECLORKZHBXBGU-FQEVSTJZSA-N 1 0 390.439 3.573 50 30 GHEARO CN(C(=O)CC1=C(c2ccccc2)CCC1=O)[C@H]1CC[N@H+](Cc2ccccc2)C1 ZINC000952983769 904669731 /nfs/dbraw/zinc/66/97/31/904669731.db2.gz QQPVBUQATOVLGR-NRFANRHFSA-N 1 0 388.511 3.926 50 30 GHEARO C=CC[NH2+][C@H]1CCc2c(sc3ncn(CCCc4ccccc4)c(=O)c23)C1 ZINC000015069810 919356715 /nfs/dbraw/zinc/35/67/15/919356715.db2.gz JXBILHUJKNWVBU-KRWDZBQOSA-N 1 0 379.529 3.724 50 30 GHEARO N#Cc1cccnc1-c1cccc(C(=O)NC2CC[NH+](Cc3ccco3)CC2)c1 ZINC000426574822 231242589 /nfs/dbraw/zinc/24/25/89/231242589.db2.gz UCARZAWJVIPFTN-UHFFFAOYSA-N 1 0 386.455 3.608 50 30 GHEARO N#Cc1ccc(OCC[N@H+]2CCCN(c3ccc(C(F)(F)F)cn3)CC2)cc1 ZINC000015524114 221336800 /nfs/dbraw/zinc/33/68/00/221336800.db2.gz NCNUFZPAHNYBIO-UHFFFAOYSA-N 1 0 390.409 3.563 50 30 GHEARO CN(CC1CC[NH+](CCc2ccc(Cl)cc2)CC1)C(=O)c1cc(C#N)cn1C ZINC000095526990 222351153 /nfs/dbraw/zinc/35/11/53/222351153.db2.gz JWHQDYYQCYJVMZ-UHFFFAOYSA-N 1 0 398.938 3.577 50 30 GHEARO CC(C)(C)NC1=[NH+]c2ncccc2NC12CCN(C(=O)c1ccsc1)CC2 ZINC000096309749 518549998 /nfs/dbraw/zinc/54/99/98/518549998.db2.gz WPMSMQWCQGPTHB-UHFFFAOYSA-N 1 0 383.521 3.853 50 30 biogenic GHEARO CC[NH+](CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(C)cc2)[C@@H]1c1ccccc1 ZINC000019794451 520657255 /nfs/dbraw/zinc/65/72/55/520657255.db2.gz ACTLPFXHNDIRFW-NRFANRHFSA-N 1 0 392.499 3.915 50 30 GHEARO CC[NH+](CC)CCN1C(=O)C(O)=C(C(=O)c2ccccc2)[C@H]1c1ccc(C)cc1 ZINC000020065862 520661197 /nfs/dbraw/zinc/66/11/97/520661197.db2.gz WJIAUISHCRKEOF-OAQYLSRUSA-N 1 0 392.499 3.915 50 30 GHEARO Cc1noc(C)c1C[N@H+](C)CCC(=O)N[C@H](C#N)c1cccc(Cl)c1Cl ZINC000095456883 526500184 /nfs/dbraw/zinc/50/01/84/526500184.db2.gz PRKAWHVELLLFLP-MRXNPFEDSA-N 1 0 395.290 3.801 50 30 GHEARO [NH2+]=C(Nc1ccccc1)S[C@@H]1CC(=O)N(c2cccc3ccccc32)C1=O ZINC000018181480 526812635 /nfs/dbraw/zinc/81/26/35/526812635.db2.gz NVQSZIVJOBGPBU-GOSISDBHSA-N 1 0 375.453 3.851 50 30 GHEARO C[N@H+](CCOc1ccccc1C#N)[C@H]1c2cc(Cl)cc(Cl)c2C[C@H]1O ZINC000252511658 570981467 /nfs/dbraw/zinc/98/14/67/570981467.db2.gz JCOGFZTXCVNGBR-MJGOQNOKSA-N 1 0 377.271 3.834 50 30 GHEARO N#Cc1cccc(C[NH+]2CCC3(CC2)C[C@H](Cc2nc(C4CC4)no2)CCO3)c1 ZINC000257193721 838976246 /nfs/dbraw/zinc/97/62/46/838976246.db2.gz RZKBGTOUMHWDRZ-KRWDZBQOSA-N 1 0 392.503 3.823 50 30 GHEARO COc1ccc2cc([C@H](C[NH3+])OC(=O)C[C@H]3O[C@@H]3c3ccccc3)ccc2c1 ZINC000027646406 850580201 /nfs/dbraw/zinc/58/02/01/850580201.db2.gz LSYNRDCDOCFTBV-FUPPJEDESA-N 1 0 377.440 3.922 50 30 GHEARO NC(=[NH+]OCc1cccc2ccccc21)c1ccc(N2CCC(O)CC2)cc1 ZINC000170646447 860502090 /nfs/dbraw/zinc/50/20/90/860502090.db2.gz CBKJECDKDJFNDK-UHFFFAOYSA-N 1 0 375.472 3.638 50 30 GHEARO C#CCCCCCC(=O)Nc1ccc(N2CC[NH+](C)CC2)cc1C(F)(F)F ZINC000096001929 860744225 /nfs/dbraw/zinc/74/42/25/860744225.db2.gz XKSAEUSKCBUPQV-UHFFFAOYSA-N 1 0 381.442 3.979 50 30 GHEARO N#Cc1ccc(N2CCC[N@@H+](C[C@@H](O)c3cccc(C(F)(F)F)c3)CC2)cc1 ZINC000051371293 222005945 /nfs/dbraw/zinc/00/59/45/222005945.db2.gz ZTGOXWKHMOLPIG-HXUWFJFHSA-N 1 0 389.421 3.823 50 30 GHEARO CN(Cc1cccc(C#N)c1)C(=O)NC[C@@H]1CCC[N@H+](Cc2ccccc2)C1 ZINC000058265004 222046718 /nfs/dbraw/zinc/04/67/18/222046718.db2.gz XRVJOQDMGKSSFM-QFIPXVFZSA-N 1 0 376.504 3.612 50 30 GHEARO C=CC[NH+](CC=C)[C@H](CNc1ccc2nnc(-c3ccccc3)n2n1)C(C)C ZINC000059577627 518772293 /nfs/dbraw/zinc/77/22/93/518772293.db2.gz WLSMVBASAWMBJW-LJQANCHMSA-N 1 0 376.508 3.902 50 30 GHEARO COC(=O)c1ccc(/C=N/N2CC[NH+](Cc3cccc4ccccc43)CC2)cc1 ZINC000019594643 521936708 /nfs/dbraw/zinc/93/67/08/521936708.db2.gz UKJHJFCRIGSLID-KOEQRZSOSA-N 1 0 387.483 3.778 50 30 GHEARO OCCC#Cc1ccc(C[NH+]2CCC(CO)(Cc3ccccc3Cl)CC2)cc1 ZINC000014977223 527529771 /nfs/dbraw/zinc/52/97/71/527529771.db2.gz BQQBISBTJGPAHJ-UHFFFAOYSA-N 1 0 397.946 3.891 50 30 GHEARO COc1ccc(N[C@H]2CCC[N@H+](Cc3ccc(C#CC(C)(C)O)cc3)C2)cc1 ZINC000012449522 570237636 /nfs/dbraw/zinc/23/76/36/570237636.db2.gz PQESDQHHXWJEPL-QFIPXVFZSA-N 1 0 378.516 3.894 50 30 GHEARO CC[NH+](CC)CCCN1C(=O)C(O)=C(C(=O)c2ccccc2)[C@@H]1c1ccc(C)o1 ZINC000020135736 570241788 /nfs/dbraw/zinc/24/17/88/570241788.db2.gz KRJBQGVPNOFTMJ-FQEVSTJZSA-N 1 0 396.487 3.898 50 30 GHEARO C=CCOc1ccc(C(=O)NC[C@H](c2ccc(OC)cc2)[NH+]2CCCC2)cc1 ZINC000023081445 570297691 /nfs/dbraw/zinc/29/76/91/570297691.db2.gz KIWXVYXPDOVNSK-JOCHJYFZSA-N 1 0 380.488 3.827 50 30 biogenic GHEARO O=C(C[n+]1ccc(C(=O)c2ccccc2)cc1)c1ccc(Br)cc1 ZINC000005899734 570461102 /nfs/dbraw/zinc/46/11/02/570461102.db2.gz LMKIXBRVOZAHOO-UHFFFAOYSA-N 1 0 381.249 3.851 50 30 GHEARO C=CCCO[C@H](C)C(=O)Nc1ccc(N2CC[NH+](C(C)C)CC2)cc1OCC ZINC000170606061 570863849 /nfs/dbraw/zinc/86/38/49/570863849.db2.gz PSNWBZFCTAYDLJ-GOSISDBHSA-N 1 0 389.540 3.535 50 30 GHEARO Cc1ccc(C(=O)C2=C(O)C(=O)N(CCC[NH+](C)C)[C@H]2c2ccc(C)cc2)cc1 ZINC000019208991 570960045 /nfs/dbraw/zinc/96/00/45/570960045.db2.gz WTYVRTKCUQQCAS-NRFANRHFSA-N 1 0 392.499 3.833 50 30 GHEARO CC[NH+]1CCN(c2ccc(/N=C/c3cc(OC)c(OC)c(OC)c3)cc2)CC1 ZINC000004739533 570998368 /nfs/dbraw/zinc/99/83/68/570998368.db2.gz BWEGOSKKBAQZND-XQNSMLJCSA-N 1 0 383.492 3.605 50 30 GHEARO C[N+]1(Cc2c(Cl)cccc2Cl)CCN(/C=C\C(=O)C(F)(F)F)CC1 ZINC000035254604 717125256 /nfs/dbraw/zinc/12/52/56/717125256.db2.gz YQPSKAGJJIZFOW-WAYWQWQTSA-N 1 0 382.233 3.901 50 30 GHEARO C=CCc1cc(C[NH+]2CCC([C@@H](O)c3nccn3C)CC2)ccc1OC(C)C ZINC000820505586 862027853 /nfs/dbraw/zinc/02/78/53/862027853.db2.gz DHMHRINMPNYSPQ-JOCHJYFZSA-N 1 0 383.536 3.881 50 30 GHEARO Cc1ccc(C(=O)C2=C(O)C(=O)N(CC[NH+](C)C)[C@@H]2c2ccc(Cl)cc2)cc1 ZINC000004310853 862954268 /nfs/dbraw/zinc/95/42/68/862954268.db2.gz JPKHVDNBRFISDP-LJQANCHMSA-N 1 0 398.890 3.788 50 30 GHEARO C[NH+](C)CCOc1ccccc1-c1ccc(C(=O)N2CCC[C@H](C#N)C2)cc1 ZINC000426403547 231215147 /nfs/dbraw/zinc/21/51/47/231215147.db2.gz QWMHJJYEOUCYAH-GOSISDBHSA-N 1 0 377.488 3.670 50 30 GHEARO COc1cccc(CN2CC3(CC2=O)CC[NH+](Cc2ccccc2C#N)CC3)c1 ZINC000077504838 222284361 /nfs/dbraw/zinc/28/43/61/222284361.db2.gz VADMSQVJOHLNHA-UHFFFAOYSA-N 1 0 389.499 3.582 50 30 GHEARO C#CCN(Cc1ccc(F)cc1)C(=O)NCC1CC[NH+](Cc2ccccc2)CC1 ZINC000058215099 518260562 /nfs/dbraw/zinc/26/05/62/518260562.db2.gz WKBRTAZTRNCSNI-UHFFFAOYSA-N 1 0 393.506 3.883 50 30 GHEARO CC[NH+](CC)CCN1C(=O)C(O)=C(C(=O)c2cccs2)[C@@H]1c1cccs1 ZINC000006785340 520655100 /nfs/dbraw/zinc/65/51/00/520655100.db2.gz ZDZHYWQQOFFBDE-UYTDBDHRSA-N 1 0 390.530 3.573 50 30 GHEARO C[N@H+](CCc1ccccc1)[C@@H]1CCCN(Cc2ccc(C#CCCO)cc2)C1 ZINC000020202279 522957142 /nfs/dbraw/zinc/95/71/42/522957142.db2.gz IOLIRSBRSFIOTD-RUZDIDTESA-N 1 0 376.544 3.559 50 30 GHEARO C[NH+]1CCN(c2ccccc2CN=Nc2ncc(C(F)(F)F)cc2Cl)CC1 ZINC000033365243 523928218 /nfs/dbraw/zinc/92/82/18/523928218.db2.gz PAHWVFGCXFVQTO-MYKKPKGFSA-N 1 0 397.832 3.952 50 30 GHEARO Cc1ccc(C(=O)C2=C(O)C(=O)N(CC[NH+](C)C)[C@H]2c2ccc(Cl)cc2)cc1 ZINC000102497317 525945850 /nfs/dbraw/zinc/94/58/50/525945850.db2.gz FXOWEBIYZDYCTR-WOOAAIBNSA-N 1 0 398.890 3.632 50 30 GHEARO CC(C)(C)[C@@H](C[NH+]1CCCC1)NC(=O)c1ccc(-c2cc(C#N)ccn2)cc1 ZINC000426690494 526620756 /nfs/dbraw/zinc/62/07/56/526620756.db2.gz ATPGRNKMYUHGPY-OAQYLSRUSA-N 1 0 376.504 3.861 50 30 GHEARO N#Cc1ccsc1NC(=O)CC[N@@H+]1CCC[C@H]1c1ccc2c(c1)OCCCO2 ZINC000023330070 570311352 /nfs/dbraw/zinc/31/13/52/570311352.db2.gz GYQUXEDVNQGFMJ-KRWDZBQOSA-N 1 0 397.500 3.947 50 30 GHEARO OCC[N@@H+](CC#CC[C@@](O)(c1ccccc1)C1CCCC1)CCc1ccccc1 ZINC000001817754 570436201 /nfs/dbraw/zinc/43/62/01/570436201.db2.gz CNQUSGVDECGRSM-AREMUKBSSA-N 1 0 391.555 3.995 50 30 GHEARO C=CCn1c(CC[NH+]2CCCCC2)nnc1SCC(=O)Nc1cccc(C)c1 ZINC000032776984 570799459 /nfs/dbraw/zinc/79/94/59/570799459.db2.gz RZMWEALPQWRODC-UHFFFAOYSA-N 1 0 399.564 3.532 50 30 GHEARO C=C1CCC[C@]2(C)C[C@H]3OC(=O)[C@H](C[N@H+](C)C[C@H](O)c4cccc(O)c4)[C@H]3C[C@@H]12 ZINC000004026041 570903960 /nfs/dbraw/zinc/90/39/60/570903960.db2.gz VUCLZXQOYVRHRE-NEZQKAMOSA-N 1 0 399.531 3.672 50 30 biogenic GHEARO N#CCSc1nc2c3ccccc3sc2c(=O)n1CCC[NH+]1CCCC1 ZINC000002961991 862068653 /nfs/dbraw/zinc/06/86/53/862068653.db2.gz ZFBYUHMMNZYUMH-UHFFFAOYSA-N 1 0 384.530 3.713 50 30 GHEARO CS(=O)(=O)c1ccc(-c2nc(CSC(=[NH2+])NC3CCCC3)cs2)cc1 ZINC000225539686 856637478 /nfs/dbraw/zinc/63/74/78/856637478.db2.gz JCUALFCXEUJCSD-UHFFFAOYSA-N 1 0 395.575 3.704 50 30 GHEARO OCC#Cc1ccc(C[N@@H+]2CC[C@]3(C2)CCCN(Cc2ccc(F)cc2)C3)s1 ZINC000020203103 212106138 /nfs/dbraw/zinc/10/61/38/212106138.db2.gz MXYGCKDNXIBMTQ-HSZRJFAPSA-N 1 0 398.547 3.719 50 30 GHEARO CC[NH+](CC)CCOC(=O)c1cccc(NC(=O)c2ccc(C#N)cc2C)c1 ZINC000328591580 212082459 /nfs/dbraw/zinc/08/24/59/212082459.db2.gz VIWDMXGIDSTBMG-UHFFFAOYSA-N 1 0 379.460 3.618 50 30 GHEARO C=C(C)C[NH+]1CCN(c2cc(C)nc3c(-c4ccccc4)c(CC)nn32)CC1 ZINC000005246933 212081646 /nfs/dbraw/zinc/08/16/46/212081646.db2.gz WJKUDJDUOAGGBQ-UHFFFAOYSA-N 1 0 375.520 3.965 50 30 GHEARO Cc1cccc(N2C(=O)C[n+]3ccccc3[C@H]2C(=O)Nc2ccc(Cl)cc2)c1 ZINC000004961945 220801403 /nfs/dbraw/zinc/80/14/03/220801403.db2.gz SYFIDDFDNYBNPG-NRFANRHFSA-O 1 0 392.866 3.663 50 30 GHEARO N#Cc1cccc(NC(=O)C[N@H+](Cc2ccc3c(c2)OCO3)C2CCCC2)c1 ZINC000012860520 221239274 /nfs/dbraw/zinc/23/92/74/221239274.db2.gz CQMRTWRIHMLLFE-UHFFFAOYSA-N 1 0 377.444 3.670 50 30 GHEARO N#Cc1cccnc1Oc1ccc([C@@H]2[NH2+]CC[C@]23C(=O)Nc2ccccc23)cc1 ZINC000061720268 222063446 /nfs/dbraw/zinc/06/34/46/222063446.db2.gz MGCMHHSGXZZDRV-NZQKXSOJSA-N 1 0 382.423 3.670 50 30 GHEARO C#Cc1ccc(C[NH+]2CCC(Oc3ccc(C(=O)N4CCCC4)cc3)CC2)cc1 ZINC000012574861 518359674 /nfs/dbraw/zinc/35/96/74/518359674.db2.gz HXUVKTHRSXPFGI-UHFFFAOYSA-N 1 0 388.511 3.947 50 30 GHEARO C=C1CCC[C@]2(C)C[C@H]3OC(=O)[C@@H](C[NH+]4CCC(C(=O)OCC)CC4)[C@H]3C[C@@H]12 ZINC000012659914 518660523 /nfs/dbraw/zinc/66/05/23/518660523.db2.gz DMLONNLDGVEKRB-WNPAHNIUSA-N 1 0 389.536 3.576 50 30 biogenic GHEARO CC[NH+](CC)CCCN1C(=O)C(O)=C(C(=O)c2ccccc2)[C@H]1c1cccs1 ZINC000102505705 520600208 /nfs/dbraw/zinc/60/02/08/520600208.db2.gz HVRYLXPZTPDALH-LFVOPCPISA-N 1 0 398.528 3.902 50 30 GHEARO COc1cc(/C=N/N2CC[NH+](Cc3cccc4ccccc43)CC2)ccc1O ZINC000019773088 521986855 /nfs/dbraw/zinc/98/68/55/521986855.db2.gz JXJKDBLVCCKGBI-LFVJCYFKSA-N 1 0 375.472 3.706 50 30 GHEARO C[N@H+](CCc1ccccc1)[C@H]1CCCN(Cc2ccc(C#CCCO)cc2)C1 ZINC000020202282 522956116 /nfs/dbraw/zinc/95/61/16/522956116.db2.gz IOLIRSBRSFIOTD-VWLOTQADSA-N 1 0 376.544 3.559 50 30 GHEARO Cc1ccc([C@H]2C(C(=O)c3cc(C)ccc3C)=C(O)C(=O)N2CCC[NH+](C)C)o1 ZINC000018165975 525984836 /nfs/dbraw/zinc/98/48/36/525984836.db2.gz CPJNYUICFVMMPT-FQEVSTJZSA-N 1 0 396.487 3.735 50 30 GHEARO O=C(C[n+]1cc(-c2ccc(Cl)cc2)n2c1CCC2)c1ccc([N+](=O)[O-])cc1 ZINC000017208641 527194676 /nfs/dbraw/zinc/19/46/76/527194676.db2.gz PTKYFZXCUZPLGV-UHFFFAOYSA-N 1 0 382.827 3.833 50 30 GHEARO CC[NH+](CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(C)cc2)[C@H]1c1cccs1 ZINC000020191190 570246421 /nfs/dbraw/zinc/24/64/21/570246421.db2.gz NBTWJVFUDIEENG-LJQANCHMSA-N 1 0 398.528 3.977 50 30 GHEARO COc1cccc(CN2CCC[C@H]([NH2+]Cc3ccc(C#CC(C)(C)O)cc3)C2)c1 ZINC000019640678 570282393 /nfs/dbraw/zinc/28/23/93/570282393.db2.gz OHXZRUUMMFPBLR-QHCPKHFHSA-N 1 0 392.543 3.572 50 30 GHEARO C=CCSc1nnc([C@@H]2CCC[N@@H+](C/C=C/c3ccccc3OC)C2)n1C ZINC000299777703 570653186 /nfs/dbraw/zinc/65/31/86/570653186.db2.gz FBCLRDPPHFHLGY-RUJXFNLJSA-N 1 0 384.549 3.995 50 30 GHEARO CCOc1ccc(NC(=S)NCCN2CC[NH+](Cc3ccccc3)CC2)cc1 ZINC000022932050 570658994 /nfs/dbraw/zinc/65/89/94/570658994.db2.gz UWWWKQWDZQPHGT-UHFFFAOYSA-N 1 0 398.576 3.601 50 30 GHEARO C=CCc1cc(C[N@H+](C)Cc2ccc(N3CCOCC3)cc2)c(O)c(OC)c1 ZINC000012536531 570836372 /nfs/dbraw/zinc/83/63/72/570836372.db2.gz YGBKECBMWVTGOK-UHFFFAOYSA-N 1 0 382.504 3.598 50 30 GHEARO O=C(C[n+]1cc(-c2ccccc2)n2c1CCCCC2)c1ccc([N+](=O)[O-])cc1 ZINC000003212759 570837893 /nfs/dbraw/zinc/83/78/93/570837893.db2.gz GCMSMMNKYDDASW-UHFFFAOYSA-N 1 0 376.436 3.960 50 30 GHEARO CC(C)(C[NH+]1CCCCCC1)NC(=O)N1CCC(C#N)(c2ccccc2)CC1 ZINC000534589048 570905789 /nfs/dbraw/zinc/90/57/89/570905789.db2.gz FEAJTWGFDNANPF-UHFFFAOYSA-N 1 0 382.552 3.908 50 30 GHEARO N#Cc1ccc(C[N@H+]2CCC[C@@H](C(=O)Nc3ccc(Br)cn3)C2)cc1 ZINC000047261995 570950675 /nfs/dbraw/zinc/95/06/75/570950675.db2.gz HSKUWPBTOXXTEH-MRXNPFEDSA-N 1 0 399.292 3.566 50 30 GHEARO